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- qmof_database/relaxed_structures/qmof-0056327.cif +123 -0
- qmof_database/relaxed_structures/qmof-00a1a50.cif +141 -0
- qmof_database/relaxed_structures/qmof-039ecdf.cif +171 -0
- qmof_database/relaxed_structures/qmof-09bfb35.cif +87 -0
- qmof_database/relaxed_structures/qmof-0be35a0.cif +91 -0
- qmof_database/relaxed_structures/qmof-0cebdfd.cif +165 -0
- qmof_database/relaxed_structures/qmof-0fd78a4.cif +163 -0
- qmof_database/relaxed_structures/qmof-106adc0.cif +209 -0
- qmof_database/relaxed_structures/qmof-1a63b73.cif +193 -0
- qmof_database/relaxed_structures/qmof-222c44e.cif +433 -0
- qmof_database/relaxed_structures/qmof-225c8dd.cif +180 -0
- qmof_database/relaxed_structures/qmof-227bcd0.cif +111 -0
- qmof_database/relaxed_structures/qmof-2aec50f.cif +139 -0
- qmof_database/relaxed_structures/qmof-330a403.cif +165 -0
- qmof_database/relaxed_structures/qmof-3b788a6.cif +135 -0
- qmof_database/relaxed_structures/qmof-4458a96.cif +175 -0
- qmof_database/relaxed_structures/qmof-497807e.cif +83 -0
- qmof_database/relaxed_structures/qmof-49d20c6.cif +160 -0
- qmof_database/relaxed_structures/qmof-5313422.cif +113 -0
- qmof_database/relaxed_structures/qmof-5697fd8.cif +119 -0
- qmof_database/relaxed_structures/qmof-59233f6.cif +66 -0
- qmof_database/relaxed_structures/qmof-60a16fa.cif +135 -0
- qmof_database/relaxed_structures/qmof-6115da4.cif +92 -0
- qmof_database/relaxed_structures/qmof-62dbb8e.cif +154 -0
- qmof_database/relaxed_structures/qmof-66c3285.cif +357 -0
- qmof_database/relaxed_structures/qmof-6a6c7b4.cif +141 -0
- qmof_database/relaxed_structures/qmof-6ac8fc3.cif +170 -0
- qmof_database/relaxed_structures/qmof-6f4c103.cif +123 -0
- qmof_database/relaxed_structures/qmof-7311839.cif +89 -0
- qmof_database/relaxed_structures/qmof-7337787.cif +83 -0
- qmof_database/relaxed_structures/qmof-73d1377.cif +85 -0
- qmof_database/relaxed_structures/qmof-75577f5.cif +131 -0
- qmof_database/relaxed_structures/qmof-7886b6c.cif +193 -0
- qmof_database/relaxed_structures/qmof-78cf9c6.cif +189 -0
- qmof_database/relaxed_structures/qmof-79c2418.cif +108 -0
- qmof_database/relaxed_structures/qmof-829fcf8.cif +111 -0
- qmof_database/relaxed_structures/qmof-82a2fe0.cif +111 -0
- qmof_database/relaxed_structures/qmof-833e46c.cif +95 -0
- qmof_database/relaxed_structures/qmof-85fa9ba.cif +105 -0
- qmof_database/relaxed_structures/qmof-8eb67f4.cif +219 -0
- qmof_database/relaxed_structures/qmof-90d1dd5.cif +196 -0
- qmof_database/relaxed_structures/qmof-913038d.cif +145 -0
- qmof_database/relaxed_structures/qmof-9c173b5.cif +109 -0
- qmof_database/relaxed_structures/qmof-9e14afc.cif +385 -0
- qmof_database/relaxed_structures/qmof-a2745e9.cif +122 -0
- qmof_database/relaxed_structures/qmof-a36f9a4.cif +93 -0
- qmof_database/relaxed_structures/qmof-a3e1988.cif +117 -0
- qmof_database/relaxed_structures/qmof-af3d545.cif +201 -0
- qmof_database/relaxed_structures/qmof-b03edbf.cif +141 -0
- qmof_database/relaxed_structures/qmof-b13bcc9.cif +155 -0
qmof_database/relaxed_structures/qmof-0056327.cif
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| 1 |
+
# generated using pymatgen
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| 2 |
+
data_AgH9C6BrN2
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| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
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| 4 |
+
_cell_length_a 4.57521325
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| 5 |
+
_cell_length_b 9.49436429
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| 6 |
+
_cell_length_c 17.87846971
|
| 7 |
+
_cell_angle_alpha 93.93755912
|
| 8 |
+
_cell_angle_beta 90.00014500
|
| 9 |
+
_cell_angle_gamma 89.99978259
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural AgH9C6BrN2
|
| 12 |
+
_chemical_formula_sum 'Ag4 H36 C24 Br4 N8'
|
| 13 |
+
_cell_volume 774.78499639
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
Ag Ag0 1 0.91638598 0.30347406 0.30897952 1 0 0.405405 0 1.664199 0 0 0.289867 0 2.154751 0 0 0.319531 0 2.103411 0 0 0.274519 0.267541 0 2.192594 0
|
| 49 |
+
Ag Ag1 1 0.41635669 0.19653138 0.19101351 1 0 0.405333 0 1.664177 0 0 0.289761 0 2.154765 0 0 0.319431 0 2.103428 0 0 0.274479 0.267438 0 2.192604 0
|
| 50 |
+
Ag Ag2 1 0.08362725 0.69653501 0.69101930 1 0 0.405362 0 1.664203 0 0 0.28982 0 2.154775 0 0 0.31948 0 2.103431 0 0 0.274512 0.26749 0 2.192614 0
|
| 51 |
+
Ag Ag3 1 0.58362595 0.80347148 0.80897444 1 0 0.40538 0 1.664189 0 0 0.289838 0 2.154742 0 0 0.319502 0 2.103396 0 0 0.274496 0.26751 0 2.19258 0
|
| 52 |
+
H H4 1 0.39919364 0.54234972 0.25738273 1 0 0.092303 0 0.974108 0 0 0.097757 0 1.048437 0 0 0.100554 0 1.045884 0 0 0.104689 0.095765 0 1.050477 0
|
| 53 |
+
H H5 1 0.89918835 0.95766109 0.24261259 1 0 0.092357 0 0.974131 0 0 0.097836 0 1.048414 0 0 0.100627 0 1.045873 0 0 0.104724 0.095839 0 1.050456 0
|
| 54 |
+
H H6 1 0.60079992 0.45764992 0.74261013 1 0 0.092413 0 0.974248 0 0 0.097856 0 1.04857 0 0 0.100668 0 1.046 0 0 0.104716 0.095851 0 1.050622 0
|
| 55 |
+
H H7 1 0.10079865 0.04235442 0.75737866 1 0 0.092137 0 0.974113 0 0 0.097621 0 1.048416 0 0 0.100415 0 1.045871 0 0 0.104651 0.09566 0 1.050426 0
|
| 56 |
+
H H8 1 0.63854310 0.48177671 0.43498596 1 0 0.131892 0 0.949923 0 0 0.151567 0 1.013903 0 0 0.153468 0 1.012834 0 0 0.096445 0.150201 0 1.01451 0
|
| 57 |
+
H H9 1 0.13852055 0.01821336 0.06500962 1 0 0.131888 0 0.949919 0 0 0.151561 0 1.013923 0 0 0.153465 0 1.012848 0 0 0.096434 0.150194 0 1.014529 0
|
| 58 |
+
H H10 1 0.36146795 0.51821966 0.56501515 1 0 0.13189 0 0.949914 0 0 0.151576 0 1.013883 0 0 0.153477 0 1.012812 0 0 0.096426 0.150211 0 1.014488 0
|
| 59 |
+
H H11 1 0.86144897 0.98177152 0.93498097 1 0 0.131926 0 0.949923 0 0 0.151555 0 1.013954 0 0 0.153454 0 1.012888 0 0 0.096423 0.150189 0 1.014558 0
|
| 60 |
+
H H12 1 0.52345274 0.66093113 0.44499784 1 0 0.125001 0 0.958984 0 0 0.143529 0 1.02118 0 0 0.145412 0 1.021492 0 0 0.096449 0.142315 0 1.020777 0
|
| 61 |
+
H H13 1 0.02344296 0.83905918 0.05500143 1 0 0.125094 0 0.959016 0 0 0.143581 0 1.021238 0 0 0.145452 0 1.021561 0 0 0.096507 0.142367 0 1.020836 0
|
| 62 |
+
H H14 1 0.47656486 0.33906418 0.55500323 1 0 0.125107 0 0.958915 0 0 0.14361 0 1.021129 0 0 0.145495 0 1.021437 0 0 0.096494 0.142397 0 1.020727 0
|
| 63 |
+
H H15 1 0.97654841 0.16092142 0.94499402 1 0 0.124988 0 0.959094 0 0 0.14347 0 1.021328 0 0 0.145354 0 1.021635 0 0 0.096385 0.142256 0 1.020924 0
|
| 64 |
+
H H16 1 0.80901588 0.60274733 0.50235419 1 0 0.126949 0 0.940901 0 0 0.147277 0 1.003093 0 0 0.149133 0 1.002563 0 0 0.095429 0.145799 0 1.003762 0
|
| 65 |
+
H H17 1 0.30899883 0.89724285 0.99764465 1 0 0.126991 0 0.940877 0 0 0.147319 0 1.003062 0 0 0.149175 0 1.00253 0 0 0.09543 0.14584 0 1.003732 0
|
| 66 |
+
H H18 1 0.19099954 0.39725218 0.49764873 1 0 0.127003 0 0.940883 0 0 0.147304 0 1.003105 0 0 0.149157 0 1.002579 0 0 0.095444 0.145825 0 1.003774 0
|
| 67 |
+
H H19 1 0.69097943 0.10273778 0.00234856 1 0 0.126932 0 0.940799 0 0 0.147228 0 1.003028 0 0 0.149082 0 1.002499 0 0 0.095411 0.145748 0 1.003696 0
|
| 68 |
+
H H20 1 0.34805850 0.83138769 0.29804402 1 0 0.11256 0 0.978658 0 0 0.120635 0 1.044895 0 0 0.122873 0 1.044886 0 0 0.114629 0.11835 0 1.046146 0
|
| 69 |
+
H H21 1 0.84805067 0.66862207 0.20195849 1 0 0.112502 0 0.978686 0 0 0.120594 0 1.044917 0 0 0.122822 0 1.044929 0 0 0.114605 0.118309 0 1.046169 0
|
| 70 |
+
H H22 1 0.65194381 0.16862245 0.70195428 1 0 0.112556 0 0.978905 0 0 0.120644 0 1.045108 0 0 0.122863 0 1.045137 0 0 0.114602 0.11836 0 1.046358 0
|
| 71 |
+
H H23 1 0.15193852 0.33139331 0.79804282 1 0 0.112513 0 0.978553 0 0 0.120591 0 1.044814 0 0 0.12283 0 1.0448 0 0 0.114615 0.118307 0 1.046066 0
|
| 72 |
+
H H24 1 0.29555212 0.93104700 0.47935568 1 0 0.066036 0 0.95051 0 0 0.084205 0 1.014379 0 0 0.085171 0 1.01447 0 0 0.085002 0.083425 0 1.014361 0
|
| 73 |
+
H H25 1 0.79552806 0.56894486 0.02064888 1 0 0.066065 0 0.9506 0 0 0.084218 0 1.014424 0 0 0.085187 0 1.014513 0 0 0.084995 0.083439 0 1.014405 0
|
| 74 |
+
H H26 1 0.70447204 0.06895039 0.52064771 1 0 0.066073 0 0.950544 0 0 0.084215 0 1.014385 0 0 0.085183 0 1.014479 0 0 0.084995 0.083436 0 1.014367 0
|
| 75 |
+
H H27 1 0.20444801 0.43104511 0.97935701 1 0 0.066004 0 0.950525 0 0 0.084146 0 1.014426 0 0 0.085111 0 1.014519 0 0 0.084969 0.083367 0 1.014408 0
|
| 76 |
+
H H28 1 0.00575850 0.84814437 0.52477099 1 0 0.070448 0 0.95062 0 0 0.086826 0 1.018357 0 0 0.087733 0 1.018302 0 0 0.082135 0.085842 0 1.018856 0
|
| 77 |
+
H H29 1 0.50573803 0.65185048 0.97523566 1 0 0.070443 0 0.950672 0 0 0.086797 0 1.018394 0 0 0.087704 0 1.018336 0 0 0.08209 0.085813 0 1.018897 0
|
| 78 |
+
H H30 1 0.99427659 0.15185194 0.47523515 1 0 0.070432 0 0.950634 0 0 0.086789 0 1.018364 0 0 0.087701 0 1.018308 0 0 0.082095 0.085806 0 1.018868 0
|
| 79 |
+
H H31 1 0.49424461 0.34814159 0.02477144 1 0 0.070449 0 0.950574 0 0 0.086846 0 1.018293 0 0 0.087754 0 1.018236 0 0 0.082135 0.085863 0 1.018793 0
|
| 80 |
+
H H32 1 0.68229682 0.87985223 0.41303428 1 0 0.065065 0 0.949342 0 0 0.079382 0 1.017974 0 0 0.080101 0 1.017645 0 0 0.101692 0.078737 0 1.018152 0
|
| 81 |
+
H H33 1 0.18227807 0.62014507 0.08697489 1 0 0.065039 0 0.949368 0 0 0.079443 0 1.017963 0 0 0.080168 0 1.017633 0 0 0.101678 0.078795 0 1.018148 0
|
| 82 |
+
H H34 1 0.31772953 0.12015144 0.58697440 1 0 0.064989 0 0.949401 0 0 0.079357 0 1.018007 0 0 0.080082 0 1.017678 0 0 0.10167 0.07871 0 1.018189 0
|
| 83 |
+
H H35 1 0.81770893 0.37985332 0.91303357 1 0 0.065046 0 0.949336 0 0 0.079405 0 1.017933 0 0 0.080125 0 1.017604 0 0 0.101685 0.078758 0 1.018117 0
|
| 84 |
+
H H36 1 0.96741304 0.96901931 0.36977861 1 0 0.071273 0 0.955932 0 0 0.085789 0 1.025044 0 0 0.086533 0 1.02449 0 0 0.0969 0.084243 0 1.026875 0
|
| 85 |
+
H H37 1 0.46740412 0.53097855 0.13022910 1 0 0.07123 0 0.955938 0 0 0.085839 0 1.025008 0 0 0.086559 0 1.024483 0 0 0.096888 0.084291 0 1.026841 0
|
| 86 |
+
H H38 1 0.03260456 0.03098123 0.63022659 1 0 0.071226 0 0.955863 0 0 0.085726 0 1.025011 0 0 0.086474 0 1.024457 0 0 0.096822 0.084178 0 1.026846 0
|
| 87 |
+
H H39 1 0.53259381 0.46902197 0.86977832 1 0 0.071259 0 0.955944 0 0 0.085774 0 1.025075 0 0 0.086518 0 1.024524 0 0 0.09689 0.084228 0 1.026907 0
|
| 88 |
+
C C40 1 0.93058337 0.62174135 0.38729240 1 0 0.351151 0 3.708092 0 0 0.332541 0 3.967801 0 0 0.34724 0 3.984694 0 0 0.209789 0.323184 0 3.955393 0
|
| 89 |
+
C C41 1 0.43056509 0.87825666 0.11270858 1 0 0.351183 0 3.708062 0 0 0.332634 0 3.967714 0 0 0.347334 0 3.984606 0 0 0.20987 0.323277 0 3.955303 0
|
| 90 |
+
C C42 1 0.06943423 0.37825816 0.61271164 1 0 0.351096 0 3.708069 0 0 0.332528 0 3.967758 0 0 0.347224 0 3.984652 0 0 0.20989 0.323174 0 3.955349 0
|
| 91 |
+
C C43 1 0.56941754 0.12174294 0.88728762 1 0 0.35112 0 3.708334 0 0 0.332629 0 3.967857 0 0 0.347327 0 3.984746 0 0 0.209882 0.323272 0 3.955445 0
|
| 92 |
+
C C44 1 0.26016622 0.59799371 0.29864924 1 0 -0.005026 0 3.788674 0 0 -0.03809 0 4.060565 0 0 -0.036069 0 4.080994 0 0 -0.015726 -0.039773 0 4.047021 0
|
| 93 |
+
C C45 1 0.76015879 0.90201627 0.20134818 1 0 -0.005427 0 3.788783 0 0 -0.038517 0 4.060736 0 0 -0.036499 0 4.08117 0 0 -0.015872 -0.040194 0 4.047193 0
|
| 94 |
+
C C46 1 0.73982734 0.40202279 0.70134708 1 0 -0.005436 0 3.788694 0 0 -0.038515 0 4.060667 0 0 -0.036506 0 4.081079 0 0 -0.015816 -0.040183 0 4.047134 0
|
| 95 |
+
C C47 1 0.23983477 0.09799811 0.79864861 1 0 -0.004894 0 3.788653 0 0 -0.037959 0 4.060554 0 0 -0.035939 0 4.080985 0 0 -0.015709 -0.039669 0 4.046991 0
|
| 96 |
+
C C48 1 0.71416325 0.59084526 0.44565944 1 0 -0.385222 0 3.714516 0 0 -0.465022 0 3.948365 0 0 -0.469122 0 3.955624 0 0 -0.235458 -0.462061 0 3.94292 0
|
| 97 |
+
C C49 1 0.21414419 0.90914683 0.05433836 1 0 -0.385385 0 3.714422 0 0 -0.465157 0 3.948253 0 0 -0.469244 0 3.955522 0 0 -0.235516 -0.462199 0 3.942805 0
|
| 98 |
+
C C50 1 0.28585654 0.40915109 0.55434279 1 0 -0.385428 0 3.714387 0 0 -0.465215 0 3.948256 0 0 -0.469314 0 3.955514 0 0 -0.235533 -0.462254 0 3.94281 0
|
| 99 |
+
C C51 1 0.78583844 0.09083801 0.94565502 1 0 -0.385144 0 3.71463 0 0 -0.464879 0 3.948428 0 0 -0.468979 0 3.955694 0 0 -0.235359 -0.461917 0 3.942978 0
|
| 100 |
+
C C52 1 0.23951318 0.73999900 0.31836412 1 0 -0.074128 0 3.697229 0 0 -0.114852 0 3.957862 0 0 -0.113163 0 3.976853 0 0 -0.009129 -0.115828 0 3.945765 0
|
| 101 |
+
C C53 1 0.73951321 0.76000783 0.18163428 1 0 -0.073952 0 3.697146 0 0 -0.114689 0 3.957786 0 0 -0.112996 0 3.976775 0 0 -0.009088 -0.115667 0 3.945691 0
|
| 102 |
+
C C54 1 0.76046945 0.25999850 0.68163088 1 0 -0.074197 0 3.697046 0 0 -0.114902 0 3.957643 0 0 -0.113209 0 3.976638 0 0 -0.009104 -0.115877 0 3.945547 0
|
| 103 |
+
C C55 1 0.26048691 0.23999808 0.81836386 1 0 -0.073985 0 3.697254 0 0 -0.114748 0 3.957909 0 0 -0.113058 0 3.976902 0 0 -0.009057 -0.115727 0 3.945824 0
|
| 104 |
+
C C56 1 0.05605293 0.92797629 0.48480577 1 0 -0.123241 0 3.681869 0 0 -0.163436 0 3.93742 0 0 -0.165394 0 3.951997 0 0 -0.16975 -0.161989 0 3.927252 0
|
| 105 |
+
C C57 1 0.55602881 0.57201914 0.01520212 1 0 -0.123269 0 3.681861 0 0 -0.163349 0 3.937384 0 0 -0.1653 0 3.951954 0 0 -0.16964 -0.1619 0 3.927214 0
|
| 106 |
+
C C58 1 0.94397778 0.07201791 0.51520029 1 0 -0.123319 0 3.681815 0 0 -0.163392 0 3.937281 0 0 -0.165362 0 3.951877 0 0 -0.169689 -0.161945 0 3.927113 0
|
| 107 |
+
C C59 1 0.44395164 0.42797714 0.98480570 1 0 -0.123256 0 3.681672 0 0 -0.16344 0 3.937234 0 0 -0.165397 0 3.951801 0 0 -0.16975 -0.161993 0 3.927067 0
|
| 108 |
+
C C60 1 0.92117744 0.88719563 0.40860102 1 0 0.00934 0 3.646357 0 0 -0.051201 0 3.898186 0 0 -0.04708 0 3.910281 0 0 -0.05838 -0.053571 0 3.889854 0
|
| 109 |
+
C C61 1 0.42116097 0.61280231 0.09140667 1 0 0.009338 0 3.646171 0 0 -0.051368 0 3.897907 0 0 -0.047255 0 3.910056 0 0 -0.058349 -0.053731 0 3.889562 0
|
| 110 |
+
C C62 1 0.07884672 0.11280594 0.59140646 1 0 0.009423 0 3.64604 0 0 -0.051112 0 3.897676 0 0 -0.047014 0 3.909808 0 0 -0.058241 -0.05348 0 3.88934 0
|
| 111 |
+
C C63 1 0.57882603 0.38719716 0.90860016 1 0 0.009429 0 3.646206 0 0 -0.051145 0 3.897999 0 0 -0.047025 0 3.910097 0 0 -0.058347 -0.053513 0 3.889664 0
|
| 112 |
+
Br Br64 1 0.94404724 0.32901297 0.15014291 1 0 -0.506436 0 1.270619 0 0 -0.419022 0 1.671185 0 0 -0.441767 0 1.636197 0 0 -0.247783 -0.400235 0 1.697168 0
|
| 113 |
+
Br Br65 1 0.44405896 0.17099769 0.34985146 1 0 -0.506412 0 1.270614 0 0 -0.418991 0 1.67117 0 0 -0.441736 0 1.636181 0 0 -0.247779 -0.400202 0 1.697152 0
|
| 114 |
+
Br Br66 1 0.05594632 0.67099505 0.84985587 1 0 -0.506401 0 1.270556 0 0 -0.418977 0 1.671068 0 0 -0.44172 0 1.636079 0 0 -0.247777 -0.400187 0 1.697043 0
|
| 115 |
+
Br Br67 1 0.55594771 0.82900302 0.65013976 1 0 -0.506398 0 1.270595 0 0 -0.418999 0 1.671174 0 0 -0.441737 0 1.63618 0 0 -0.247774 -0.40021 0 1.697152 0
|
| 116 |
+
N N68 1 0.02921062 0.75367568 0.37404056 1 0 -0.122615 0 3.536028 0 0 -0.027531 0 3.74403 0 0 -0.043421 0 3.770205 0 0 -0.24825 -0.017032 0 3.726051 0
|
| 117 |
+
N N69 1 0.52919931 0.74632620 0.12596254 1 0 -0.122652 0 3.536066 0 0 -0.027582 0 3.744143 0 0 -0.043464 0 3.770316 0 0 -0.248353 -0.017084 0 3.726162 0
|
| 118 |
+
N N70 1 0.97080480 0.24633229 0.62596214 1 0 -0.122451 0 3.535883 0 0 -0.027413 0 3.743929 0 0 -0.043295 0 3.770105 0 0 -0.248388 -0.016914 0 3.72595 0
|
| 119 |
+
N N71 1 0.47078333 0.25367335 0.87403814 1 0 -0.122713 0 3.536206 0 0 -0.027632 0 3.744186 0 0 -0.043524 0 3.77036 0 0 -0.24832 -0.017133 0 3.726207 0
|
| 120 |
+
N N72 1 0.06668937 0.52582654 0.34132329 1 0 -0.410722 0 3.26444 0 0 -0.340224 0 3.553718 0 0 -0.361728 0 3.570314 0 0 -0.373187 -0.32492 0 3.542134 0
|
| 121 |
+
N N73 1 0.56666788 0.97417746 0.15867320 1 0 -0.410402 0 3.264181 0 0 -0.33993 0 3.553447 0 0 -0.361433 0 3.570045 0 0 -0.373113 -0.324627 0 3.54186 0
|
| 122 |
+
N N74 1 0.93332386 0.47417835 0.65867145 1 0 -0.41035 0 3.264307 0 0 -0.33987 0 3.553554 0 0 -0.361374 0 3.570158 0 0 -0.37311 -0.324565 0 3.541964 0
|
| 123 |
+
N N75 1 0.43331475 0.02582534 0.84132089 1 0 -0.410777 0 3.264324 0 0 -0.340325 0 3.553597 0 0 -0.361827 0 3.570185 0 0 -0.373246 -0.32502 0 3.54202 0
|
qmof_database/relaxed_structures/qmof-00a1a50.cif
ADDED
|
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Cu3H14C9(N3O2)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 10.75428930
|
| 5 |
+
_cell_length_b 14.53238851
|
| 6 |
+
_cell_length_c 14.52818248
|
| 7 |
+
_cell_angle_alpha 114.12554819
|
| 8 |
+
_cell_angle_beta 104.26032507
|
| 9 |
+
_cell_angle_gamma 104.27832072
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Cu3H14C9(N3O2)2
|
| 12 |
+
_chemical_formula_sum 'Cu9 H42 C27 N18 O12'
|
| 13 |
+
_cell_volume 1847.06398329
|
| 14 |
+
_cell_formula_units_Z 3
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Cu Cu0 1 0.54569544 0.11117940 0.51012065 1 0.976495 0.445298 0.686619 0.72341 0.587961 2.472211 0.446
|
| 35 |
+
Cu Cu1 1 0.43466468 0.39915795 0.88903514 1 0.974609 0.444634 0.686204 0.722571 0.587505 2.472526 0.445
|
| 36 |
+
Cu Cu2 1 0.03559385 0.48980228 0.60090623 1 0.975315 0.444917 0.686013 0.721954 0.58721 2.472384 0.445
|
| 37 |
+
Cu Cu3 1 0.03552939 0.60004249 0.48943221 1 0.971784 0.462554 0.680997 0.713984 0.609957 2.463836 0.463
|
| 38 |
+
Cu Cu4 1 0.54642084 0.51072634 0.11101627 1 0.972993 0.461592 0.682338 0.716835 0.608703 2.463577 0.462
|
| 39 |
+
Cu Cu5 1 0.43519245 0.88920645 0.39978147 1 0.97182 0.461698 0.681219 0.715709 0.60961 2.46314 0.462
|
| 40 |
+
Cu Cu6 1 0.73640733 0.00029398 0.39645741 1 0.987867 -0.425745 0.696922 0.696924 -0.546529 2.266083 -0.428
|
| 41 |
+
Cu Cu7 1 0.73630563 0.39627230 0.99966173 1 0.989424 -0.426631 0.696784 0.696712 -0.547431 2.266084 -0.429
|
| 42 |
+
Cu Cu8 1 0.34015093 0.60360476 0.60392379 1 0.986038 -0.429369 0.697778 0.699134 -0.551118 2.265516 -0.431
|
| 43 |
+
H H9 1 0.02306013 0.14682366 0.42702977 1 0.085937 2.6e-05 0.103135 0.163926 3e-05 1.006297 0.0
|
| 44 |
+
H H10 1 0.12462538 0.29143213 0.50927246 1 0.097533 0.000139 0.098995 0.149724 5.1e-05 1.020294 0.0
|
| 45 |
+
H H11 1 0.00694330 0.23771668 0.37481717 1 0.075124 -0.000128 0.105588 0.162331 -7.4e-05 0.968585 0.0
|
| 46 |
+
H H12 1 0.61823231 0.36216765 0.59452650 1 0.044075 -4e-05 0.098827 0.143493 -6.9e-05 1.012898 0.0
|
| 47 |
+
H H13 1 0.75173883 0.46316981 0.59278922 1 0.131257 0.001536 0.103903 0.181409 0.001549 0.995818 0.0
|
| 48 |
+
H H14 1 0.78305589 0.44060361 0.70653884 1 0.086464 -0.000392 0.100316 0.148524 -0.000222 0.985307 0.0
|
| 49 |
+
H H15 1 0.87612821 0.28029907 0.85268772 1 0.070597 4.1e-05 0.10274 0.163444 3.6e-05 1.006048 0.0
|
| 50 |
+
H H16 1 0.83297260 0.21807409 0.70800691 1 0.08207 0.000152 0.099392 0.149917 5.5e-05 1.019956 0.0
|
| 51 |
+
H H17 1 0.76885093 0.13729402 0.76166718 1 0.0503 -0.000125 0.105783 0.162678 -7.2e-05 0.968551 0.0
|
| 52 |
+
H H18 1 0.25602508 0.23271013 0.63808542 1 0.039614 7e-06 0.098401 0.142176 -4.8e-05 1.013651 0.0
|
| 53 |
+
H H19 1 0.28845677 0.12988863 0.53703538 1 0.12702 0.001565 0.10384 0.180752 0.001549 0.994423 0.0
|
| 54 |
+
H H20 1 0.34209115 0.26607645 0.55927971 1 0.035294 -0.00039 0.100182 0.147791 -0.000223 0.986403 0.0
|
| 55 |
+
H H21 1 0.59587280 0.57277686 0.72000129 1 0.119573 2.2e-05 0.102924 0.163747 3e-05 1.007495 0.0
|
| 56 |
+
H H22 1 0.61490692 0.49018396 0.78201769 1 0.080317 0.000156 0.099315 0.149581 5.6e-05 1.020814 0.0
|
| 57 |
+
H H23 1 0.63160647 0.62454540 0.86302178 1 0.090584 -0.000117 0.105649 0.162659 -6.9e-05 0.968199 0.0
|
| 58 |
+
H H24 1 0.02347253 0.40570290 0.76774691 1 0.031282 -4.3e-05 0.097983 0.141576 -7.3e-05 1.014302 0.0
|
| 59 |
+
H H25 1 0.15855689 0.40741464 0.87054208 1 0.128667 0.001529 0.10413 0.180822 0.001531 0.995221 0.0
|
| 60 |
+
H H26 1 0.07605336 0.29352706 0.73433728 1 0.041595 -0.000374 0.100511 0.148382 -0.000215 0.986058 0.0
|
| 61 |
+
H H27 1 0.59630059 0.71996355 0.57382633 1 0.112152 2.4e-05 0.102796 0.163088 3.1e-05 1.006576 0.0
|
| 62 |
+
H H28 1 0.61512206 0.78141410 0.49070706 1 0.085199 0.000165 0.099469 0.150165 5.9e-05 1.018507 0.0
|
| 63 |
+
H H29 1 0.63252674 0.86301570 0.62520974 1 0.081464 -0.000123 0.105578 0.162361 -7.2e-05 0.968243 0.0
|
| 64 |
+
H H30 1 0.02377999 0.76723101 0.40620491 1 0.073874 -3.2e-05 0.098178 0.141473 -6.4e-05 1.014503 0.0
|
| 65 |
+
H H31 1 0.15879567 0.87052130 0.40838341 1 0.131021 0.001503 0.104011 0.180649 0.001506 0.994375 0.0
|
| 66 |
+
H H32 1 0.07701519 0.73445014 0.29433077 1 0.053148 -0.000384 0.100549 0.147519 -0.00022 0.98695 0.0
|
| 67 |
+
H H33 1 0.02241778 0.42587173 0.14570268 1 0.101885 2.6e-05 0.102757 0.162915 3.1e-05 1.005782 0.0
|
| 68 |
+
H H34 1 0.12436372 0.50862662 0.29025000 1 0.051546 0.000152 0.099211 0.149591 5.5e-05 1.018186 0.0
|
| 69 |
+
H H35 1 0.00720351 0.37411906 0.23712179 1 0.073408 -0.00013 0.105774 0.161846 -7.5e-05 0.968523 0.0
|
| 70 |
+
H H36 1 0.61793430 0.59356603 0.36131564 1 0.041667 -1.8e-05 0.098238 0.142085 -5.8e-05 1.013293 0.0
|
| 71 |
+
H H37 1 0.75071336 0.59105328 0.46224037 1 0.121217 0.001516 0.104077 0.181148 0.001519 0.995369 0.0
|
| 72 |
+
H H38 1 0.78305842 0.70524931 0.44042399 1 0.054315 -0.000406 0.100024 0.147669 -0.000228 0.985784 0.0
|
| 73 |
+
H H39 1 0.87670925 0.85416488 0.28031507 1 0.097791 3.6e-05 0.103087 0.163365 3.5e-05 1.006134 0.0
|
| 74 |
+
H H40 1 0.83411642 0.70963188 0.21861972 1 0.086942 0.000159 0.099304 0.150024 5.7e-05 1.018029 0.0
|
| 75 |
+
H H41 1 0.76996088 0.76271597 0.13724077 1 0.059638 -0.000132 0.105728 0.162213 -7.5e-05 0.968934 0.0
|
| 76 |
+
H H42 1 0.25670595 0.63876832 0.23252488 1 0.041742 4.1e-05 0.097949 0.14184 -3.1e-05 1.014109 0.0
|
| 77 |
+
H H43 1 0.28884645 0.53790957 0.12923025 1 0.13152 0.001542 0.104033 0.18137 0.001532 0.994615 0.0
|
| 78 |
+
H H44 1 0.34278595 0.55972507 0.26524505 1 0.052072 -0.000404 0.100231 0.147757 -0.000229 0.9862 0.0
|
| 79 |
+
H H45 1 0.48710338 0.99970335 0.30538897 1 0.602982 0.002542 0.313384 0.390477 0.001918 0.889682 0.001
|
| 80 |
+
H H46 1 0.03404991 0.99972916 0.59114564 1 0.065291 -0.010898 0.101489 0.020306 -0.005871 0.952661 -0.006
|
| 81 |
+
H H47 1 0.48776354 0.30592452 0.00051932 1 0.604696 0.002519 0.313513 0.390727 0.001918 0.889573 0.001
|
| 82 |
+
H H48 1 0.03426160 0.59123919 0.99972341 1 0.063504 -0.010919 0.10149 0.020376 -0.005878 0.952642 -0.006
|
| 83 |
+
H H49 1 0.18152235 0.69439142 0.69421157 1 0.593739 0.002497 0.31372 0.391255 0.001785 0.889459 0.001
|
| 84 |
+
H H50 1 0.44483123 0.40948810 0.40970234 1 0.065084 -0.010955 0.102008 0.020504 -0.005912 0.951807 -0.006
|
| 85 |
+
C C51 1 0.91141273 0.24287021 0.48850813 1 0.99452 0.001111 0.223041 0.401989 0.00131 3.978088 0.001
|
| 86 |
+
C C52 1 0.02247491 0.22808020 0.44752982 1 -0.073905 0.000536 -0.232598 -0.478609 0.000285 3.9236 0.0
|
| 87 |
+
C C53 1 0.78277231 0.31696995 0.56073809 1 0.980722 -0.003634 0.220378 0.402787 -0.002223 3.985545 -0.003
|
| 88 |
+
C C54 1 0.73038219 0.40019348 0.61679893 1 -0.077399 0.003271 -0.234522 -0.481022 0.002065 3.927145 0.003
|
| 89 |
+
C C55 1 0.66848995 0.24601800 0.75685371 1 0.98882 0.001187 0.222972 0.402562 0.001286 3.977072 0.001
|
| 90 |
+
C C56 1 0.79420230 0.21969065 0.77144873 1 -0.024581 0.000568 -0.233156 -0.479179 0.000306 3.922806 0.0
|
| 91 |
+
C C57 1 0.46580907 0.24419273 0.68302306 1 1.005085 -0.003406 0.220527 0.401419 -0.002067 3.984431 -0.003
|
| 92 |
+
C C58 1 0.33009641 0.21692789 0.59991018 1 -0.024638 0.003302 -0.23349 -0.477101 0.002105 3.925839 0.003
|
| 93 |
+
C C59 1 0.42256450 0.51113247 0.75428205 1 0.992149 0.001016 0.221931 0.400851 0.001198 3.980073 0.001
|
| 94 |
+
C C60 1 0.57457562 0.55204563 0.78057503 1 -0.113026 0.000562 -0.232706 -0.47821 0.000308 3.925946 0.0
|
| 95 |
+
C C61 1 0.22169446 0.43906648 0.75616675 1 1.011097 -0.00344 0.220307 0.401555 -0.002071 3.987137 -0.003
|
| 96 |
+
C C62 1 0.11323758 0.38327219 0.78351471 1 -0.036763 0.00316 -0.233563 -0.47762 0.002002 3.928159 0.003
|
| 97 |
+
C C63 1 0.42308760 0.75440305 0.51218275 1 0.948293 0.001466 0.222865 0.401297 0.001493 3.98152 0.001
|
| 98 |
+
C C64 1 0.57504919 0.78044742 0.55288828 1 -0.062659 0.000535 -0.233169 -0.477745 0.000294 3.922848 0.0
|
| 99 |
+
C C65 1 0.22232548 0.75624153 0.43999252 1 1.00593 -0.003222 0.219129 0.39907 -0.0019 3.988051 -0.002
|
| 100 |
+
C C66 1 0.11380007 0.78344143 0.38409351 1 -0.095915 0.003099 -0.233147 -0.475363 0.001957 3.927657 0.003
|
| 101 |
+
C C67 1 0.91100086 0.48742473 0.24204014 1 1.006598 0.001493 0.221297 0.40024 0.001594 3.980875 0.001
|
| 102 |
+
C C68 1 0.02215018 0.44661515 0.22712619 1 -0.045144 0.000518 -0.232224 -0.476096 0.000274 3.922758 0.0
|
| 103 |
+
C C69 1 0.78256019 0.55966257 0.31630685 1 0.977208 -0.003415 0.219384 0.400353 -0.002059 3.987104 -0.002
|
| 104 |
+
C C70 1 0.73000848 0.61551627 0.39951819 1 -0.02981 0.003186 -0.233446 -0.477532 0.002015 3.926664 0.003
|
| 105 |
+
C C71 1 0.66907688 0.75796058 0.24577469 1 0.960681 0.001633 0.22288 0.402821 0.001579 3.975292 0.001
|
| 106 |
+
C C72 1 0.79504862 0.77278390 0.21975792 1 -0.038464 0.00054 -0.232921 -0.477986 0.000287 3.921596 0.0
|
| 107 |
+
C C73 1 0.46633507 0.68379097 0.24373311 1 0.992336 -0.003176 0.219811 0.401364 -0.0019 3.98412 -0.002
|
| 108 |
+
C C74 1 0.33062067 0.60057551 0.21635599 1 -0.039124 0.003294 -0.233216 -0.477559 0.002099 3.926361 0.003
|
| 109 |
+
C C75 1 0.93379120 0.99994130 0.54628247 1 1.522019 0.001468 0.112272 0.453331 0.000493 4.30909 0.003
|
| 110 |
+
C C76 1 0.93388388 0.54627846 0.99975713 1 1.524974 0.001477 0.112174 0.452126 0.000491 4.310074 0.003
|
| 111 |
+
C C77 1 0.38893092 0.45419212 0.45440735 1 1.522183 0.001475 0.11207 0.453806 0.000502 4.307329 0.004
|
| 112 |
+
N N78 1 0.79986468 0.16175143 0.47020044 1 -0.765428 -0.043441 -0.289088 -0.263996 -0.029984 3.546488 -0.04
|
| 113 |
+
N N79 1 0.71872219 0.20887494 0.51643565 1 -0.777816 0.035737 -0.292472 -0.286359 0.025665 3.568388 0.031
|
| 114 |
+
N N80 1 0.90389375 0.34087250 0.54561239 1 -1.200066 0.078062 -0.379265 -0.42108 0.054001 3.507617 0.069
|
| 115 |
+
N N81 1 0.63825913 0.30892695 0.83812672 1 -0.764091 -0.044588 -0.287856 -0.262975 -0.030752 3.546406 -0.041
|
| 116 |
+
N N82 1 0.50999216 0.30803691 0.79115642 1 -0.793124 0.035534 -0.293043 -0.2867 0.025488 3.569675 0.031
|
| 117 |
+
N N83 1 0.56287672 0.20509077 0.65892132 1 -1.192524 0.076356 -0.380107 -0.421699 0.052984 3.508473 0.067
|
| 118 |
+
N N84 1 0.32941628 0.52941089 0.69134088 1 -0.758428 -0.044773 -0.287564 -0.263891 -0.030901 3.546492 -0.041
|
| 119 |
+
N N85 1 0.20203038 0.48325773 0.69223658 1 -0.794656 0.035582 -0.292426 -0.284918 0.025564 3.569132 0.031
|
| 120 |
+
N N86 1 0.35784425 0.45413571 0.79525245 1 -1.185926 0.077225 -0.379096 -0.420263 0.0535 3.509366 0.068
|
| 121 |
+
N N87 1 0.32986225 0.69138111 0.53037412 1 -0.771773 -0.045445 -0.289558 -0.265841 -0.031335 3.546235 -0.042
|
| 122 |
+
N N88 1 0.20240138 0.69221270 0.48405998 1 -0.77894 0.036689 -0.29333 -0.285114 0.026319 3.567167 0.032
|
| 123 |
+
N N89 1 0.35855680 0.79543565 0.45521948 1 -1.18072 0.078417 -0.377763 -0.418327 0.054334 3.506258 0.069
|
| 124 |
+
N N90 1 0.79960129 0.46940236 0.16096227 1 -0.773062 -0.044297 -0.288518 -0.264058 -0.03055 3.547626 -0.04
|
| 125 |
+
N N91 1 0.71853861 0.51574701 0.20823497 1 -0.778736 0.036662 -0.293803 -0.287168 0.026299 3.569214 0.032
|
| 126 |
+
N N92 1 0.90353677 0.54431567 0.34012570 1 -1.204679 0.07939 -0.378191 -0.419068 0.05489 3.502822 0.07
|
| 127 |
+
N N93 1 0.63860076 0.83906119 0.30867576 1 -0.774924 -0.044978 -0.289244 -0.265118 -0.03098 3.546272 -0.041
|
| 128 |
+
N N94 1 0.51021561 0.79183902 0.30770306 1 -0.79669 0.03657 -0.294033 -0.287554 0.026224 3.567361 0.032
|
| 129 |
+
N N95 1 0.56359797 0.65992917 0.20469864 1 -1.176501 0.07779 -0.379174 -0.420729 0.053981 3.501905 0.068
|
| 130 |
+
O O96 1 0.54414783 0.00079095 0.36985277 1 -1.107707 0.067769 -0.576005 -0.783666 0.047502 2.513064 0.057
|
| 131 |
+
O O97 1 0.38054603 0.00026355 0.47394432 1 -0.91811 0.41481 -0.573217 -0.793174 0.266928 1.812646 0.347
|
| 132 |
+
O O98 1 0.92671085 0.00037265 0.45621404 1 -1.124289 -0.096147 -0.347175 -0.522099 -0.061441 2.335299 -0.086
|
| 133 |
+
O O99 1 0.84120599 0.99974432 0.58372337 1 -1.176227 -0.002197 -0.34791 -0.548003 -0.001263 2.172398 -0.002
|
| 134 |
+
O O100 1 0.54366304 0.36922481 0.99930656 1 -1.108914 0.067223 -0.575677 -0.783309 0.047127 2.512348 0.056
|
| 135 |
+
O O101 1 0.38060301 0.47379295 0.00016535 1 -0.91823 0.414014 -0.573054 -0.792907 0.266454 1.813954 0.347
|
| 136 |
+
O O102 1 0.92648441 0.45590401 0.99954740 1 -1.125695 -0.09636 -0.346888 -0.521148 -0.06156 2.33458 -0.087
|
| 137 |
+
O O103 1 0.84151699 0.58388390 0.99996385 1 -1.17595 -0.002182 -0.347891 -0.54736 -0.001254 2.173524 -0.002
|
| 138 |
+
O O104 1 0.17456142 0.63005460 0.63094418 1 -1.095406 0.065237 -0.57565 -0.783638 0.045963 2.513502 0.055
|
| 139 |
+
O O105 1 0.90670814 0.52646227 0.52673794 1 -0.921847 0.41527 -0.573712 -0.793079 0.267075 1.814218 0.348
|
| 140 |
+
O O106 1 0.47141049 0.54450602 0.54481999 1 -1.129984 -0.097113 -0.346322 -0.52121 -0.062127 2.33386 -0.087
|
| 141 |
+
O O107 1 0.25898695 0.41640280 0.41654585 1 -1.17029 -0.002252 -0.347934 -0.547986 -0.001297 2.172243 -0.002
|
qmof_database/relaxed_structures/qmof-039ecdf.cif
ADDED
|
@@ -0,0 +1,171 @@
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|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_V2ZnH9C10(NO2)3
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.38106252
|
| 5 |
+
_cell_length_b 10.67857149
|
| 6 |
+
_cell_length_c 15.16365703
|
| 7 |
+
_cell_angle_alpha 105.39820623
|
| 8 |
+
_cell_angle_beta 104.82580053
|
| 9 |
+
_cell_angle_gamma 93.28959579
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural V2ZnH9C10(NO2)3
|
| 12 |
+
_chemical_formula_sum 'V8 Zn4 H36 C40 N12 O24'
|
| 13 |
+
_cell_volume 1402.89761547
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
V V0 1 0.33259289 0.34771541 0.70430899 1 0 1.984027 0 3.043408 0 0 2.045477 0 3.433719 0 0 2.138413 0 3.410277 0 0 1.452102 1.965815 0 3.480952 0
|
| 49 |
+
V V1 1 0.66739434 0.65229070 0.29568755 1 0 1.984087 0 3.043431 0 0 2.045646 0 3.433585 0 0 2.13851 0 3.410273 0 0 1.452128 1.96605 0 3.480648 0
|
| 50 |
+
V V2 1 0.14138468 0.16075859 0.79484925 1 0 1.984798 0 3.048419 0 0 2.047556 0 3.437975 0 0 2.139891 0 3.415707 0 0 1.449401 1.96775 0 3.485256 0
|
| 51 |
+
V V3 1 0.85861891 0.83924645 0.20515236 1 0 1.984768 0 3.048516 0 0 2.047604 0 3.437972 0 0 2.139898 0 3.415768 0 0 1.449443 1.967873 0 3.485055 0
|
| 52 |
+
V V4 1 0.90368247 0.96296152 0.57919916 1 0 1.995655 0 3.059801 0 0 2.062505 0 3.440376 0 0 2.152413 0 3.422087 0 0 1.456309 1.984787 0 3.483525 0
|
| 53 |
+
V V5 1 0.09632080 0.03703469 0.42080402 1 0 1.995763 0 3.059597 0 0 2.062674 0 3.440106 0 0 2.152552 0 3.421865 0 0 1.456396 1.985074 0 3.483019 0
|
| 54 |
+
V V6 1 0.41923755 0.45247443 0.08307883 1 0 1.995982 0 3.050719 0 0 2.057673 0 3.438899 0 0 2.15109 0 3.415401 0 0 1.455737 1.9813 0 3.479572 0
|
| 55 |
+
V V7 1 0.58076370 0.54752966 0.91691892 1 0 1.996127 0 3.050553 0 0 2.057878 0 3.438638 0 0 2.151122 0 3.415395 0 0 1.455785 1.981394 0 3.479587 0
|
| 56 |
+
Zn Zn8 1 0.23231451 0.15193139 0.01711877 1 0 1.062726 0 1.976179 0 0 0.897365 0 2.48062 0 0 0.944134 0 2.420884 0 0 0.708035 0.865371 0 2.519337 0
|
| 57 |
+
Zn Zn9 1 0.76769144 0.84806776 0.98288276 1 0 1.0626 0 1.976146 0 0 0.89731 0 2.480601 0 0 0.944073 0 2.42087 0 0 0.707986 0.865315 0 2.519304 0
|
| 58 |
+
Zn Zn10 1 0.33176328 0.29697242 0.48487915 1 0 1.049984 0 1.985066 0 0 0.881596 0 2.492352 0 0 0.927554 0 2.434632 0 0 0.704678 0.850395 0 2.528809 0
|
| 59 |
+
Zn Zn11 1 0.66823860 0.70302872 0.51511946 1 0 1.049968 0 1.984994 0 0 0.881609 0 2.492263 0 0 0.927565 0 2.434542 0 0 0.704677 0.850411 0 2.528724 0
|
| 60 |
+
H H12 1 0.43706562 0.43105527 0.26971655 1 0 0.294823 0 0.941021 0 0 0.276709 0 1.009121 0 0 0.284641 0 1.002626 0 0 0.30801 0.27129 0 1.013155 0
|
| 61 |
+
H H13 1 0.56293155 0.56894393 0.73028028 1 0 0.29482 0 0.941041 0 0 0.276715 0 1.009142 0 0 0.284645 0 1.00265 0 0 0.308027 0.271298 0 1.013173 0
|
| 62 |
+
H H14 1 0.09434571 0.06673763 0.23890536 1 0 0.296163 0 0.934963 0 0 0.278424 0 1.00229 0 0 0.286214 0 0.99591 0 0 0.310342 0.272979 0 1.0065 0
|
| 63 |
+
H H15 1 0.90565521 0.93326448 0.76109526 1 0 0.296219 0 0.934891 0 0 0.278471 0 1.00221 0 0 0.286262 0 0.995833 0 0 0.310354 0.273028 0 1.006422 0
|
| 64 |
+
H H16 1 0.23137226 0.91220861 0.26644706 1 0 0.124766 0 0.97647 0 0 0.132559 0 1.039296 0 0 0.136713 0 1.03733 0 0 0.11278 0.129889 0 1.040194 0
|
| 65 |
+
H H17 1 0.76862989 0.08779447 0.73355658 1 0 0.124779 0 0.97644 0 0 0.132557 0 1.039272 0 0 0.13671 0 1.037308 0 0 0.112783 0.129888 0 1.040169 0
|
| 66 |
+
H H18 1 0.00643615 0.32608234 0.98166280 1 0 0.101055 0 0.943216 0 0 0.11456 0 0.99818 0 0 0.11744 0 0.995018 0 0 0.122364 0.112259 0 1.000828 0
|
| 67 |
+
H H19 1 0.99357516 0.67392268 0.01833938 1 0 0.100969 0 0.943218 0 0 0.114455 0 0.998218 0 0 0.117335 0 0.995057 0 0 0.122343 0.11215 0 1.000865 0
|
| 68 |
+
H H20 1 0.39080237 0.92448235 0.98410661 1 0 0.080759 0 0.934033 0 0 0.093814 0 0.990469 0 0 0.09617 0 0.988521 0 0 0.119355 0.092155 0 0.991855 0
|
| 69 |
+
H H21 1 0.60920842 0.07551970 0.01590152 1 0 0.08083 0 0.934042 0 0 0.093923 0 0.990414 0 0 0.09628 0 0.988461 0 0 0.119395 0.092259 0 0.9918 0
|
| 70 |
+
H H22 1 0.27187065 0.57022031 0.25424077 1 0 0.125781 0 0.953323 0 0 0.136141 0 1.011162 0 0 0.139789 0 1.00989 0 0 0.115382 0.133628 0 1.012168 0
|
| 71 |
+
H H23 1 0.72811252 0.42977404 0.74575356 1 0 0.125808 0 0.953257 0 0 0.13618 0 1.01111 0 0 0.139832 0 1.009835 0 0 0.115418 0.13367 0 1.012113 0
|
| 72 |
+
H H24 1 0.57159990 0.28175188 0.21642155 1 0 0.127373 0 0.965099 0 0 0.137157 0 1.024445 0 0 0.141232 0 1.022629 0 0 0.111085 0.134497 0 1.025344 0
|
| 73 |
+
H H25 1 0.42839525 0.71824145 0.78357253 1 0 0.127447 0 0.965064 0 0 0.137233 0 1.024412 0 0 0.141309 0 1.022591 0 0 0.111118 0.134574 0 1.025308 0
|
| 74 |
+
H H26 1 0.18246406 0.51997184 0.54948063 1 0 0.087196 0 0.959708 0 0 0.098484 0 1.020982 0 0 0.101333 0 1.018691 0 0 0.115701 0.096402 0 1.022676 0
|
| 75 |
+
H H27 1 0.81753641 0.48002735 0.45051739 1 0 0.087192 0 0.959675 0 0 0.098478 0 1.020954 0 0 0.101329 0 1.018664 0 0 0.11569 0.096389 0 1.022652 0
|
| 76 |
+
H H28 1 0.84717136 0.45082048 0.07161402 1 0 0.126079 0 0.955199 0 0 0.136993 0 1.011494 0 0 0.140693 0 1.01005 0 0 0.113181 0.134169 0 1.013144 0
|
| 77 |
+
H H29 1 0.15283115 0.54917771 0.92838480 1 0 0.126022 0 0.955272 0 0 0.136929 0 1.011594 0 0 0.14063 0 1.010149 0 0 0.113179 0.134107 0 1.013246 0
|
| 78 |
+
H H30 1 0.96564788 0.22749008 0.27406280 1 0 0.128055 0 0.946843 0 0 0.139985 0 1.001948 0 0 0.143825 0 1.000705 0 0 0.113294 0.137212 0 1.003019 0
|
| 79 |
+
H H31 1 0.03434916 0.77250127 0.72593187 1 0 0.127969 0 0.946909 0 0 0.13998 0 1.001938 0 0 0.143816 0 1.000703 0 0 0.11331 0.137207 0 1.003009 0
|
| 80 |
+
H H32 1 0.83029768 0.40346439 0.22431432 1 0 0.105502 0 0.965636 0 0 0.117599 0 1.02373 0 0 0.120639 0 1.020736 0 0 0.109205 0.115534 0 1.02529 0
|
| 81 |
+
H H33 1 0.16970296 0.59652892 0.77568196 1 0 0.105612 0 0.965613 0 0 0.117695 0 1.023704 0 0 0.12073 0 1.020709 0 0 0.109309 0.115638 0 1.025264 0
|
| 82 |
+
H H34 1 0.39167603 0.75138794 0.21061664 1 0 0.091446 0 0.949863 0 0 0.098722 0 1.01515 0 0 0.101483 0 1.012 0 0 0.113446 0.096952 0 1.017071 0
|
| 83 |
+
H H35 1 0.60832594 0.24861414 0.78939074 1 0 0.091377 0 0.949825 0 0 0.098641 0 1.015132 0 0 0.101403 0 1.011985 0 0 0.113363 0.096872 0 1.017056 0
|
| 84 |
+
H H36 1 0.53216236 0.09898055 0.47576045 1 0 0.102385 0 0.928515 0 0 0.117468 0 0.978746 0 0 0.120433 0 0.975258 0 0 0.123507 0.115154 0 0.981691 0
|
| 85 |
+
H H37 1 0.46783982 0.90102255 0.52423989 1 0 0.102372 0 0.928462 0 0 0.117469 0 0.978679 0 0 0.120438 0 0.97519 0 0 0.123511 0.115153 0 0.981628 0
|
| 86 |
+
H H38 1 0.11166256 0.71460982 0.32903669 1 0 0.096545 0 0.950334 0 0 0.10402 0 1.015653 0 0 0.106793 0 1.012591 0 0 0.113985 0.101931 0 1.017945 0
|
| 87 |
+
H H39 1 0.88832768 0.28538744 0.67095998 1 0 0.096596 0 0.950261 0 0 0.104003 0 1.015641 0 0 0.106773 0 1.012587 0 0 0.11397 0.101929 0 1.017899 0
|
| 88 |
+
H H40 1 0.06718214 0.69335680 0.48275511 1 0 0.119667 0 0.949948 0 0 0.129158 0 1.008997 0 0 0.132701 0 1.007811 0 0 0.11132 0.126836 0 1.009491 0
|
| 89 |
+
H H41 1 0.93281546 0.30664532 0.51724696 1 0 0.119683 0 0.949957 0 0 0.129148 0 1.009024 0 0 0.132689 0 1.00784 0 0 0.111341 0.126826 0 1.009521 0
|
| 90 |
+
H H42 1 0.47662890 0.75719265 0.06517940 1 0 0.111604 0 0.981457 0 0 0.115623 0 1.05266 0 0 0.119529 0 1.05077 0 0 0.109274 0.113068 0 1.05369 0
|
| 91 |
+
H H43 1 0.52337919 0.24281333 0.93483101 1 0 0.111535 0 0.981474 0 0 0.115574 0 1.052656 0 0 0.119476 0 1.050769 0 0 0.109252 0.113016 0 1.053688 0
|
| 92 |
+
H H44 1 0.70386803 0.09089601 0.23676330 1 0 0.096909 0 0.952477 0 0 0.106764 0 1.01539 0 0 0.109596 0 1.012822 0 0 0.109242 0.104824 0 1.016857 0
|
| 93 |
+
H H45 1 0.29612711 0.90909732 0.76323210 1 0 0.096934 0 0.952476 0 0 0.10677 0 1.015408 0 0 0.109606 0 1.012828 0 0 0.109243 0.104829 0 1.016869 0
|
| 94 |
+
H H46 1 0.68561839 0.99772936 0.37137996 1 0 0.118444 0 0.957845 0 0 0.125166 0 1.022393 0 0 0.128974 0 1.020763 0 0 0.113713 0.122325 0 1.023875 0
|
| 95 |
+
H H47 1 0.31438081 0.00226884 0.62861899 1 0 0.118435 0 0.957876 0 0 0.125154 0 1.022418 0 0 0.128965 0 1.020785 0 0 0.113699 0.122311 0 1.023898 0
|
| 96 |
+
C C48 1 0.22335524 0.00316127 0.15350877 1 0 0.426545 0 3.785208 0 0 0.39543 0 4.046487 0 0 0.413381 0 4.063075 0 0 0.232114 0.383113 0 4.035258 0
|
| 97 |
+
C C49 1 0.77665384 0.99684375 0.84649635 1 0 0.426708 0 3.784943 0 0 0.395485 0 4.046416 0 0 0.413442 0 4.063009 0 0 0.232154 0.383179 0 4.035191 0
|
| 98 |
+
C C50 1 0.48115690 0.29087435 0.33534318 1 0 0.425074 0 3.791372 0 0 0.391438 0 4.056857 0 0 0.410071 0 4.072816 0 0 0.226547 0.378805 0 4.046255 0
|
| 99 |
+
C C51 1 0.51884122 0.70912387 0.66465230 1 0 0.424935 0 3.791463 0 0 0.391455 0 4.056813 0 0 0.410086 0 4.072773 0 0 0.226551 0.37882 0 4.046218 0
|
| 100 |
+
C C52 1 0.05799302 0.18492906 0.15438834 1 0 0.427869 0 3.77882 0 0 0.397457 0 4.038611 0 0 0.416203 0 4.053948 0 0 0.226914 0.384748 0 4.028536 0
|
| 101 |
+
C C53 1 0.94200902 0.81506619 0.84561050 1 0 0.42782 0 3.77868 0 0 0.397454 0 4.038456 0 0 0.4162 0 4.053797 0 0 0.226914 0.384754 0 4.028375 0
|
| 102 |
+
C C54 1 0.31808773 0.47259084 0.36477214 1 0 0.422544 0 3.781826 0 0 0.391064 0 4.044478 0 0 0.409449 0 4.059944 0 0 0.228374 0.378734 0 4.034092 0
|
| 103 |
+
C C55 1 0.68190001 0.52740448 0.63522113 1 0 0.422462 0 3.781935 0 0 0.390986 0 4.04463 0 0 0.40937 0 4.060099 0 0 0.228264 0.378657 0 4.034248 0
|
| 104 |
+
C C56 1 0.26727815 0.91122767 0.20347198 1 0 -0.209896 0 3.679687 0 0 -0.222126 0 3.922251 0 0 -0.23344 0 3.94308 0 0 -0.083062 -0.21473 0 3.908059 0
|
| 105 |
+
C C57 1 0.73273136 0.08878027 0.79653771 1 0 -0.209987 0 3.679723 0 0 -0.222117 0 3.922269 0 0 -0.23343 0 3.943097 0 0 -0.083097 -0.214736 0 3.908095 0
|
| 106 |
+
C C58 1 0.99328795 0.30776907 0.04669400 1 0 0.158716 0 3.673011 0 0 0.12672 0 3.921563 0 0 0.13617 0 3.938572 0 0 0.049283 0.120788 0 3.90992 0
|
| 107 |
+
C C59 1 0.00671582 0.69223010 0.95330521 1 0 0.158678 0 3.672979 0 0 0.126765 0 3.921506 0 0 0.136213 0 3.938516 0 0 0.049264 0.120853 0 3.909856 0
|
| 108 |
+
C C60 1 0.35906805 0.91815218 0.04725700 1 0 0.134507 0 3.723247 0 0 0.105915 0 3.970239 0 0 0.113377 0 3.989621 0 0 0.042674 0.100513 0 3.957665 0
|
| 109 |
+
C C61 1 0.64094540 0.08185280 0.95275343 1 0 0.134232 0 3.723055 0 0 0.105654 0 3.970092 0 0 0.113124 0 3.989466 0 0 0.042573 0.100261 0 3.957503 0
|
| 110 |
+
C C62 1 0.25371549 0.56535066 0.32149096 1 0 -0.197322 0 3.667461 0 0 -0.209151 0 3.90913 0 0 -0.220048 0 3.929637 0 0 -0.08025 -0.202597 0 3.895856 0
|
| 111 |
+
C C63 1 0.74627304 0.43464270 0.67850206 1 0 -0.197175 0 3.667335 0 0 -0.209077 0 3.909047 0 0 -0.219966 0 3.929544 0 0 -0.080194 -0.202521 0 3.895777 0
|
| 112 |
+
C C64 1 0.56714363 0.23931995 0.27368297 1 0 -0.219877 0 3.683269 0 0 -0.232863 0 3.931054 0 0 -0.244496 0 3.951656 0 0 -0.091468 -0.225633 0 3.917689 0
|
| 113 |
+
C C65 1 0.43284946 0.76067437 0.72631163 1 0 -0.219874 0 3.6831 0 0 -0.232924 0 3.93086 0 0 -0.244555 0 3.951457 0 0 -0.091499 -0.225694 0 3.917492 0
|
| 114 |
+
C C66 1 0.20210581 0.53833363 0.48581026 1 0 0.129776 0 3.704729 0 0 0.09902 0 3.951936 0 0 0.105882 0 3.971655 0 0 0.038444 0.094477 0 3.938894 0
|
| 115 |
+
C C67 1 0.79789183 0.46166164 0.51418657 1 0 0.129791 0 3.704737 0 0 0.099022 0 3.951939 0 0 0.105888 0 3.971658 0 0 0.03841 0.094489 0 3.938888 0
|
| 116 |
+
C C68 1 0.90411256 0.37574838 0.09692186 1 0 -0.122391 0 3.700641 0 0 -0.135938 0 3.947784 0 0 -0.145744 0 3.969927 0 0 -0.083695 -0.129686 0 3.932884 0
|
| 117 |
+
C C69 1 0.09589200 0.62424882 0.90307710 1 0 -0.122151 0 3.700598 0 0 -0.13572 0 3.947723 0 0 -0.145526 0 3.969868 0 0 -0.083661 -0.129474 0 3.932837 0
|
| 118 |
+
C C70 1 0.96968054 0.25125494 0.20904984 1 0 -0.215773 0 3.685515 0 0 -0.229896 0 3.93257 0 0 -0.241567 0 3.95333 0 0 -0.090137 -0.222806 0 3.919347 0
|
| 119 |
+
C C71 1 0.03031554 0.74873740 0.79094618 1 0 -0.215654 0 3.685503 0 0 -0.229871 0 3.932565 0 0 -0.241541 0 3.953322 0 0 -0.090165 -0.222782 0 3.919354 0
|
| 120 |
+
C C72 1 0.89402816 0.34770529 0.18045999 1 0 0.022586 0 3.714306 0 0 0.004299 0 3.959429 0 0 0.010905 0 3.977434 0 0 -0.060321 0.000695 0 3.946081 0
|
| 121 |
+
C C73 1 0.10596948 0.65228998 0.81953684 1 0 0.022392 0 3.71451 0 0 0.004115 0 3.959703 0 0 0.010729 0 3.977697 0 0 -0.060375 0.000523 0 3.946374 0
|
| 122 |
+
C C74 1 0.35800407 0.82264918 0.17238068 1 0 0.046807 0 3.700962 0 0 0.030804 0 3.943264 0 0 0.037936 0 3.959686 0 0 -0.051571 0.026394 0 3.932627 0
|
| 123 |
+
C C75 1 0.64200718 0.17735581 0.82762874 1 0 0.046837 0 3.701043 0 0 0.030794 0 3.943345 0 0 0.037924 0 3.959764 0 0 -0.051516 0.026403 0 3.932705 0
|
| 124 |
+
C C76 1 0.54353720 0.13543366 0.41708293 1 0 0.160564 0 3.681093 0 0 0.12933 0 3.92618 0 0 0.138727 0 3.943191 0 0 0.051233 0.12336 0 3.914854 0
|
| 125 |
+
C C77 1 0.45646342 0.86456651 0.58291595 1 0 0.160623 0 3.680827 0 0 0.129412 0 3.925923 0 0 0.138798 0 3.942938 0 0 0.051246 0.123436 0 3.914602 0
|
| 126 |
+
C C78 1 0.16423241 0.64522166 0.36357819 1 0 0.054131 0 3.68378 0 0 0.037966 0 3.923781 0 0 0.045052 0 3.940037 0 0 -0.04988 0.033324 0 3.913721 0
|
| 127 |
+
C C79 1 0.83575485 0.35477071 0.63641642 1 0 0.053848 0 3.683993 0 0 0.037766 0 3.923966 0 0 0.044849 0 3.940222 0 0 -0.049963 0.033127 0 3.913913 0
|
| 128 |
+
C C80 1 0.13882487 0.63331848 0.44845883 1 0 -0.119844 0 3.718587 0 0 -0.132414 0 3.967579 0 0 -0.141049 0 3.990036 0 0 -0.084164 -0.127106 0 3.953061 0
|
| 129 |
+
C C81 1 0.86117040 0.36667581 0.55154007 1 0 -0.119761 0 3.718698 0 0 -0.1323 0 3.967643 0 0 -0.140932 0 3.990092 0 0 -0.08418 -0.126997 0 3.953119 0
|
| 130 |
+
C C82 1 0.40530745 0.82503308 0.09227853 1 0 -0.127924 0 3.73556 0 0 -0.144481 0 3.990554 0 0 -0.153368 0 4.013207 0 0 -0.086111 -0.138841 0 3.976098 0
|
| 131 |
+
C C83 1 0.59470254 0.17497092 0.90773182 1 0 -0.127738 0 3.735319 0 0 -0.144286 0 3.990319 0 0 -0.153177 0 4.012996 0 0 -0.086083 -0.138656 0 3.975861 0
|
| 132 |
+
C C84 1 0.63997783 0.13326362 0.28548370 1 0 0.021201 0 3.728421 0 0 0.00214 0 3.976659 0 0 0.008706 0 3.994966 0 0 -0.062206 -0.001634 0 3.963547 0
|
| 133 |
+
C C85 1 0.36001777 0.86673264 0.71451298 1 0 0.021147 0 3.728355 0 0 0.002096 0 3.976622 0 0 0.008663 0 3.994925 0 0 -0.062199 -0.001687 0 3.963506 0
|
| 134 |
+
C C86 1 0.62982493 0.08063860 0.35939301 1 0 -0.133771 0 3.726566 0 0 -0.149405 0 3.981925 0 0 -0.159229 0 4.004543 0 0 -0.086627 -0.142913 0 3.966578 0
|
| 135 |
+
C C87 1 0.37017267 0.91936352 0.64060972 1 0 -0.133774 0 3.726505 0 0 -0.149412 0 3.981878 0 0 -0.159232 0 4.004491 0 0 -0.086638 -0.14291 0 3.966522 0
|
| 136 |
+
N N88 1 0.29073145 0.45906356 0.44518699 1 0 -0.440749 0 3.272357 0 0 -0.358918 0 3.55796 0 0 -0.380361 0 3.567673 0 0 -0.352176 -0.344509 0 3.551441 0
|
| 137 |
+
N N89 1 0.70926431 0.54093369 0.55480793 1 0 -0.440827 0 3.272606 0 0 -0.358977 0 3.558166 0 0 -0.380424 0 3.567887 0 0 -0.352061 -0.344566 0 3.551643 0
|
| 138 |
+
N N90 1 0.40961376 0.39639025 0.32104040 1 0 -0.464084 0 3.343649 0 0 -0.406663 0 3.585174 0 0 -0.428498 0 3.593251 0 0 -0.394213 -0.391619 0 3.579285 0
|
| 139 |
+
N N91 1 0.59038074 0.60360602 0.67895479 1 0 -0.464033 0 3.343888 0 0 -0.406591 0 3.58521 0 0 -0.428428 0 3.593292 0 0 -0.394209 -0.391549 0 3.579324 0
|
| 140 |
+
N N92 1 0.46843839 0.23731344 0.40483049 1 0 -0.445993 0 3.275615 0 0 -0.362676 0 3.562545 0 0 -0.384846 0 3.572348 0 0 -0.347839 -0.347764 0 3.555344 0
|
| 141 |
+
N N93 1 0.53156098 0.76268575 0.59516735 1 0 -0.445916 0 3.275548 0 0 -0.362712 0 3.5625 0 0 -0.384881 0 3.572305 0 0 -0.347836 -0.347791 0 3.555306 0
|
| 142 |
+
N N94 1 0.27061448 0.00667204 0.07711832 1 0 -0.443571 0 3.283458 0 0 -0.362024 0 3.565406 0 0 -0.383617 0 3.575585 0 0 -0.352162 -0.347598 0 3.559265 0
|
| 143 |
+
N N95 1 0.72939789 0.99333295 0.92288929 1 0 -0.443428 0 3.283186 0 0 -0.36198 0 3.565297 0 0 -0.383602 0 3.575519 0 0 -0.352113 -0.34756 0 3.559144 0
|
| 144 |
+
N N96 1 0.13104456 0.08927564 0.18609837 1 0 -0.462704 0 3.344497 0 0 -0.406188 0 3.583757 0 0 -0.427748 0 3.591758 0 0 -0.397672 -0.390981 0 3.577952 0
|
| 145 |
+
N N97 1 0.86895619 0.91072549 0.81390336 1 0 -0.462803 0 3.344464 0 0 -0.406192 0 3.583687 0 0 -0.427727 0 3.591627 0 0 -0.397639 -0.390996 0 3.577902 0
|
| 146 |
+
N N98 1 0.07090273 0.21467237 0.07512228 1 0 -0.456069 0 3.26826 0 0 -0.375128 0 3.55848 0 0 -0.397716 0 3.56768 0 0 -0.34914 -0.359838 0 3.551514 0
|
| 147 |
+
N N99 1 0.92910388 0.78532384 0.92487682 1 0 -0.455997 0 3.26832 0 0 -0.375175 0 3.558613 0 0 -0.397771 0 3.567832 0 0 -0.349191 -0.359915 0 3.551652 0
|
| 148 |
+
O O100 1 0.40490364 0.28742941 0.06436774 1 0 -0.915752 0 1.540869 0 0 -0.894589 0 1.861464 0 0 -0.932838 0 1.842335 0 0 -0.62513 -0.864964 0 1.874933 0
|
| 149 |
+
O O101 1 0.59509523 0.71257370 0.93563274 1 0 -0.915778 0 1.540883 0 0 -0.894618 0 1.861433 0 0 -0.932813 0 1.842341 0 0 -0.625117 -0.864957 0 1.874944 0
|
| 150 |
+
O O102 1 0.25557773 0.49835087 0.07378296 1 0 -0.752571 0 1.269058 0 0 -0.761751 0 1.506068 0 0 -0.791093 0 1.500186 0 0 -0.590017 -0.739044 0 1.513704 0
|
| 151 |
+
O O103 1 0.74442276 0.50165520 0.92621108 1 0 -0.752571 0 1.269011 0 0 -0.761799 0 1.506048 0 0 -0.79108 0 1.500212 0 0 -0.59002 -0.739052 0 1.513746 0
|
| 152 |
+
O O104 1 0.50000551 0.50000109 0.00000076 1 0 -1.029059 0 1.589951 0 0 -1.056966 0 1.89724 0 0 -1.104101 0 1.889169 0 0 -0.704567 -1.017632 0 1.906798 0
|
| 153 |
+
O O105 1 0.21427263 0.09280692 0.88328010 1 0 -0.905495 0 1.53696 0 0 -0.882567 0 1.85973 0 0 -0.920315 0 1.840952 0 0 -0.630303 -0.852979 0 1.875644 0
|
| 154 |
+
O O106 1 0.78573316 0.90719812 0.11672120 1 0 -0.905428 0 1.53689 0 0 -0.882544 0 1.859668 0 0 -0.920282 0 1.840904 0 0 -0.630295 -0.852977 0 1.87553 0
|
| 155 |
+
O O107 1 0.05371942 0.28047559 0.83374408 1 0 -0.756457 0 1.257216 0 0 -0.77287 0 1.497311 0 0 -0.802265 0 1.491738 0 0 -0.587478 -0.748258 0 1.505428 0
|
| 156 |
+
O O108 1 0.94628055 0.71952752 0.16625658 1 0 -0.756435 0 1.257206 0 0 -0.772889 0 1.497321 0 0 -0.802274 0 1.491756 0 0 -0.5875 -0.748299 0 1.505373 0
|
| 157 |
+
O O109 1 0.01423713 0.03143985 0.70109860 1 0 -1.037656 0 1.663479 0 0 -1.055363 0 1.973749 0 0 -1.099599 0 1.967189 0 0 -0.703356 -1.016335 0 1.982215 0
|
| 158 |
+
O O110 1 0.98576394 0.96855637 0.29890358 1 0 -1.037702 0 1.663518 0 0 -1.055451 0 1.97382 0 0 -1.099664 0 1.967261 0 0 -0.703408 -1.016479 0 1.98225 0
|
| 159 |
+
O O111 1 0.74604775 0.02194538 0.56609674 1 0 -0.776396 0 1.277743 0 0 -0.786157 0 1.518789 0 0 -0.815472 0 1.513019 0 0 -0.596277 -0.762338 0 1.527192 0
|
| 160 |
+
O O112 1 0.25395754 0.97804982 0.43391119 1 0 -0.776399 0 1.277646 0 0 -0.786172 0 1.518673 0 0 -0.815481 0 1.512909 0 0 -0.596242 -0.762385 0 1.527031 0
|
| 161 |
+
O O113 1 0.00000052 0.00000386 0.50000316 1 0 -1.023162 0 1.58339 0 0 -1.055653 0 1.887382 0 0 -1.100505 0 1.88033 0 0 -0.707718 -1.015216 0 1.897203 0
|
| 162 |
+
O O114 1 0.28565827 0.21737950 0.75049231 1 0 -0.998737 0 1.588274 0 0 -1.027384 0 1.898385 0 0 -1.074189 0 1.894189 0 0 -0.687591 -0.986424 0 1.9063 0
|
| 163 |
+
O O115 1 0.71433574 0.78262756 0.24950352 1 0 -0.998721 0 1.588175 0 0 -1.027428 0 1.898313 0 0 -1.074195 0 1.894114 0 0 -0.687594 -0.986495 0 1.90615 0
|
| 164 |
+
O O116 1 0.53159822 0.52646062 0.20413654 1 0 -1.045847 0 1.664877 0 0 -1.061975 0 1.974962 0 0 -1.107293 0 1.967278 0 0 -0.703624 -1.023432 0 1.98386 0
|
| 165 |
+
O O117 1 0.46839182 0.47354251 0.79586451 1 0 -1.045928 0 1.664743 0 0 -1.062069 0 1.97484 0 0 -1.107371 0 1.967199 0 0 -0.703662 -1.023492 0 1.983824 0
|
| 166 |
+
O O118 1 0.18767470 0.41513142 0.66606879 1 0 -0.767249 0 1.310563 0 0 -0.780099 0 1.559785 0 0 -0.810033 0 1.553932 0 0 -0.588205 -0.755951 0 1.567984 0
|
| 167 |
+
O O119 1 0.81231711 0.58487565 0.33392735 1 0 -0.767295 0 1.310348 0 0 -0.780208 0 1.559605 0 0 -0.810128 0 1.553768 0 0 -0.588267 -0.756072 0 1.567747 0
|
| 168 |
+
O O120 1 0.40802007 0.28888853 0.61325788 1 0 -0.892915 0 1.527434 0 0 -0.870124 0 1.845195 0 0 -0.908241 0 1.827658 0 0 -0.622439 -0.840162 0 1.859374 0
|
| 169 |
+
O O121 1 0.59197171 0.71111854 0.38674089 1 0 -0.892944 0 1.527429 0 0 -0.8702 0 1.845188 0 0 -0.908296 0 1.827662 0 0 -0.62244 -0.840261 0 1.859334 0
|
| 170 |
+
O O122 1 0.87046106 0.79897708 0.56133344 1 0 -0.902908 0 1.517816 0 0 -0.886045 0 1.829602 0 0 -0.922156 0 1.812272 0 0 -0.623768 -0.856939 0 1.842756 0
|
| 171 |
+
O O123 1 0.12954348 0.20102011 0.43866815 1 0 -0.902939 0 1.517842 0 0 -0.886079 0 1.829607 0 0 -0.922178 0 1.812277 0 0 -0.623797 -0.857005 0 1.842728 0
|
qmof_database/relaxed_structures/qmof-09bfb35.cif
ADDED
|
@@ -0,0 +1,87 @@
|
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|
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|
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|
|
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|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Mn2H6C10N4ClO5
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.46910346
|
| 5 |
+
_cell_length_b 7.29566806
|
| 6 |
+
_cell_length_c 12.89284164
|
| 7 |
+
_cell_angle_alpha 81.19765256
|
| 8 |
+
_cell_angle_beta 87.24063637
|
| 9 |
+
_cell_angle_gamma 74.30953646
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Mn2H6C10N4ClO5
|
| 12 |
+
_chemical_formula_sum 'Mn4 H12 C20 N8 Cl2 O10'
|
| 13 |
+
_cell_volume 578.90724649
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_cm5_charge
|
| 28 |
+
_atom_site_pbe_ddec_charge
|
| 29 |
+
_atom_site_pbe_ddec_spin_density
|
| 30 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 31 |
+
_atom_site_pbe_magmom
|
| 32 |
+
Mn Mn0 1 0.50024603 0.50213851 0.00023796 1 0.764618 1.088606 3.349583 3.146509 3.224
|
| 33 |
+
Mn Mn1 1 0.81489079 0.35841456 0.78083702 1 0.65333 1.010467 -3.842934 2.967241 -3.618
|
| 34 |
+
Mn Mn2 1 0.18560976 0.64266176 0.22028227 1 0.643346 1.004706 -3.929505 2.913068 -3.707
|
| 35 |
+
Mn Mn3 1 0.99962579 0.99203451 0.49599095 1 0.701573 0.821699 3.254763 3.138404 3.158
|
| 36 |
+
H H4 1 0.30122023 0.86646456 0.82057580 1 0.130196 0.106801 -0.00061 0.983638 0.0
|
| 37 |
+
H H5 1 0.69997437 0.13768959 0.17831032 1 0.129791 0.105755 -0.000571 0.984996 0.0
|
| 38 |
+
H H6 1 0.44939478 0.12840524 0.72506532 1 0.115281 0.09084 -0.00093 1.035834 0.0
|
| 39 |
+
H H7 1 0.55223507 0.87641937 0.27513079 1 0.114141 0.08925 -0.000694 1.036972 0.0
|
| 40 |
+
H H8 1 0.96404947 0.96847720 0.93066655 1 0.127455 0.100253 -0.000189 1.030683 0.0
|
| 41 |
+
H H9 1 0.03665694 0.03379122 0.07020914 1 0.12716 0.099743 -0.000169 1.032424 0.0
|
| 42 |
+
H H10 1 0.77269534 0.56096911 0.54521527 1 0.111749 0.092358 -0.000554 1.035498 0.001
|
| 43 |
+
H H11 1 0.22814364 0.43092655 0.45482863 1 0.112886 0.093722 -0.00061 1.031473 0.001
|
| 44 |
+
H H12 1 0.49607898 0.83548288 0.45100283 1 0.124396 0.107228 -0.000874 1.003867 0.0
|
| 45 |
+
H H13 1 0.50304533 0.14772513 0.54322966 1 0.125376 0.10928 -0.000862 1.000316 0.0
|
| 46 |
+
H H14 1 0.31687850 0.45903615 0.77135745 1 0.130879 0.113731 -0.000159 1.044948 0.0
|
| 47 |
+
H H15 1 0.68432454 0.54779553 0.23264340 1 0.130905 0.112515 -4.6e-05 1.040704 0.0
|
| 48 |
+
C C16 1 0.44872263 0.88996050 0.84630986 1 0.071535 0.069894 -0.000545 3.864849 0.0
|
| 49 |
+
C C17 1 0.55175052 0.11428772 0.15351761 1 0.071207 0.07052 -0.00038 3.8673 0.0
|
| 50 |
+
C C18 1 0.53387715 0.03417927 0.79246305 1 0.066387 0.068182 -0.003987 3.87831 -0.003
|
| 51 |
+
C C19 1 0.46698620 0.97023642 0.20783349 1 0.066373 0.069934 -0.003086 3.883808 -0.002
|
| 52 |
+
C C20 1 0.81420231 0.94723474 0.90696215 1 0.071579 0.055584 -0.003632 3.866698 -0.003
|
| 53 |
+
C C21 1 0.18586225 0.05619717 0.09397402 1 0.07208 0.056142 -0.003563 3.867544 -0.003
|
| 54 |
+
C C22 1 0.72811944 0.80586344 0.96284553 1 0.13171 0.068048 -0.001977 3.929452 -0.001
|
| 55 |
+
C C23 1 0.27072822 0.19834513 0.03800672 1 0.129786 0.067517 -0.001432 3.931648 0.0
|
| 56 |
+
C C24 1 0.83500001 0.67477573 0.05763279 1 0.235141 0.559234 -0.000707 4.180275 0.0
|
| 57 |
+
C C25 1 0.16296169 0.32973657 0.94349625 1 0.234962 0.557791 0.000566 4.18319 0.001
|
| 58 |
+
C C26 1 0.60884730 0.59920875 0.57513041 1 0.045523 0.047638 -0.051534 3.925052 -0.033
|
| 59 |
+
C C27 1 0.39176680 0.39431162 0.42455389 1 0.045573 0.046306 -0.054076 3.928992 -0.035
|
| 60 |
+
C C28 1 0.45559332 0.75011809 0.52184515 1 0.04816 0.048855 -0.028266 3.888737 -0.013
|
| 61 |
+
C C29 1 0.54420436 0.23876849 0.47487801 1 0.04945 0.0501 -0.024746 3.885077 -0.01
|
| 62 |
+
C C30 1 0.20033498 0.68133552 0.64320405 1 0.092949 0.007194 -0.046089 3.981443 -0.028
|
| 63 |
+
C C31 1 0.79991064 0.31583150 0.35633746 1 0.093461 0.007305 -0.042137 3.979579 -0.025
|
| 64 |
+
C C32 1 0.35799535 0.53685148 0.69816396 1 0.067222 0.062333 -0.008301 3.901372 -0.001
|
| 65 |
+
C C33 1 0.64283661 0.46474583 0.30392395 1 0.065882 0.064318 -0.009404 3.901978 -0.002
|
| 66 |
+
C C34 1 0.96977731 0.72932980 0.67083058 1 0.222253 0.535986 -0.022715 4.174776 -0.014
|
| 67 |
+
C C35 1 0.03052975 0.26915999 0.32856592 1 0.223135 0.53547 -0.02105 4.177369 -0.014
|
| 68 |
+
N N36 1 0.54636078 0.77536562 0.93121440 1 -0.290279 -0.184583 0.005002 3.491258 -0.009
|
| 69 |
+
N N37 1 0.45270045 0.22928614 0.06906213 1 -0.288724 -0.186284 0.005945 3.493475 -0.008
|
| 70 |
+
N N38 1 0.71782216 0.06220667 0.82196146 1 -0.278766 -0.179286 -0.039846 3.42486 -0.029
|
| 71 |
+
N N39 1 0.28280464 0.94175008 0.17900819 1 -0.277561 -0.180451 -0.038275 3.420967 -0.028
|
| 72 |
+
N N40 1 0.56472798 0.49388489 0.66597456 1 -0.321089 -0.233876 -0.0829 3.488075 -0.063
|
| 73 |
+
N N41 1 0.43622623 0.50633564 0.33636849 1 -0.321276 -0.240165 -0.083716 3.489713 -0.062
|
| 74 |
+
N N42 1 0.24881420 0.79536087 0.55528921 1 -0.361751 -0.227396 -0.094539 3.604983 -0.107
|
| 75 |
+
N N43 1 0.75078970 0.19566591 0.44125546 1 -0.358054 -0.22302 -0.094544 3.602278 -0.107
|
| 76 |
+
Cl Cl44 1 0.05172642 0.23382206 0.64421728 1 -0.235873 -0.510647 0.007319 1.271167 0.024
|
| 77 |
+
Cl Cl45 1 0.94512507 0.76672825 0.35896403 1 -0.223487 -0.501721 0.016924 1.330202 0.03
|
| 78 |
+
O O46 1 0.80525100 0.50886973 0.07411004 1 -0.270118 -0.487187 0.027226 2.270853 0.018
|
| 79 |
+
O O47 1 0.19358884 0.49521168 0.92674045 1 -0.26914 -0.485615 0.027582 2.272438 0.019
|
| 80 |
+
O O48 1 0.94016795 0.74792379 0.11378851 1 -0.296416 -0.526832 -0.022046 2.403431 -0.007
|
| 81 |
+
O O49 1 0.05684493 0.25651615 0.88786488 1 -0.293369 -0.520646 -0.020498 2.412876 -0.005
|
| 82 |
+
O O50 1 0.85273977 0.87507069 0.60752318 1 -0.309826 -0.488982 0.008461 2.387501 -0.012
|
| 83 |
+
O O51 1 0.14760397 0.11952718 0.38921025 1 -0.309698 -0.48971 0.009363 2.391205 -0.011
|
| 84 |
+
O O52 1 0.89148251 0.64037789 0.74606249 1 -0.275732 -0.49222 -0.037183 2.378039 -0.023
|
| 85 |
+
O O53 1 0.10825693 0.36265476 0.25510940 1 -0.275411 -0.492295 -0.036806 2.387553 -0.022
|
| 86 |
+
O O54 1 0.62879612 0.42194770 0.88304425 1 -0.544062 -0.768717 -0.032863 2.181152 -0.032
|
| 87 |
+
O O55 1 0.37310314 0.58259407 0.11717977 1 -0.546816 -0.77567 -0.023187 2.176451 -0.02
|
qmof_database/relaxed_structures/qmof-0be35a0.cif
ADDED
|
@@ -0,0 +1,91 @@
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|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_NaH5C8(NO)4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 3.63389009
|
| 5 |
+
_cell_length_b 10.10749440
|
| 6 |
+
_cell_length_c 14.64818858
|
| 7 |
+
_cell_angle_alpha 107.72912317
|
| 8 |
+
_cell_angle_beta 94.65556389
|
| 9 |
+
_cell_angle_gamma 91.49154046
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural NaH5C8(NO)4
|
| 12 |
+
_chemical_formula_sum 'Na2 H10 C16 N8 O8'
|
| 13 |
+
_cell_volume 510.04763643
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
Na Na0 1 0.49999868 0.99999848 0.99999835 1 0 0.89735 0 0.388386 0 0 0.850521 0 0.54948 0 0 0.860599 0 0.526946 0 0 0.673706 0.843089 0 0.56555 0
|
| 49 |
+
Na Na1 1 0.50000385 0.99999944 0.49999864 1 0 0.904059 0 0.359424 0 0 0.85979 0 0.511621 0 0 0.869837 0 0.488553 0 0 0.635301 0.852323 0 0.528121 0
|
| 50 |
+
H H2 1 0.11335877 0.60814320 0.48674969 1 0 0.337693 0 0.910696 0 0 0.313501 0 0.975257 0 0 0.32402 0 0.966581 0 0 0.31263 0.306138 0 0.981303 0
|
| 51 |
+
H H3 1 0.88662822 0.39184355 0.51324926 1 0 0.337705 0 0.910594 0 0 0.313505 0 0.975161 0 0 0.324023 0 0.966486 0 0 0.312667 0.306136 0 0.98121 0
|
| 52 |
+
H H4 1 0.99223426 0.88793932 0.11367035 1 0 0.418457 0 0.877469 0 0 0.390678 0 0.936667 0 0 0.399547 0 0.923509 0 0 0.298255 0.384596 0 0.945577 0
|
| 53 |
+
H H5 1 0.00776282 0.11206104 0.88632558 1 0 0.418379 0 0.877577 0 0 0.390601 0 0.936777 0 0 0.399469 0 0.92362 0 0 0.298226 0.384521 0 0.945686 0
|
| 54 |
+
H H6 1 0.04121641 0.77765932 0.01540288 1 0 0.415393 0 0.888436 0 0 0.383258 0 0.955112 0 0 0.393271 0 0.940333 0 0 0.289564 0.376171 0 0.965597 0
|
| 55 |
+
H H7 1 0.95879687 0.22233786 0.98459677 1 0 0.415329 0 0.888518 0 0 0.383227 0 0.955138 0 0 0.393236 0 0.940358 0 0 0.289569 0.376141 0 0.965626 0
|
| 56 |
+
H H8 1 0.05848355 0.01661987 0.66310788 1 0 0.420925 0 0.877231 0 0 0.392717 0 0.936938 0 0 0.402139 0 0.923023 0 0 0.297243 0.38612 0 0.946606 0
|
| 57 |
+
H H9 1 0.94152127 0.98337628 0.33689002 1 0 0.420886 0 0.877271 0 0 0.392672 0 0.936991 0 0 0.402093 0 0.923076 0 0 0.297228 0.386071 0 0.946663 0
|
| 58 |
+
H H10 1 0.98139978 0.85843893 0.60865491 1 0 0.427988 0 0.86393 0 0 0.398999 0 0.923575 0 0 0.409006 0 0.908622 0 0 0.297737 0.391996 0 0.934006 0
|
| 59 |
+
H H11 1 0.01861079 0.14155935 0.39134014 1 0 0.427937 0 0.864001 0 0 0.398963 0 0.923621 0 0 0.408968 0 0.90867 0 0 0.297738 0.391956 0 0.934055 0
|
| 60 |
+
C C12 1 0.21308892 0.42178146 0.37285981 1 0 0.570136 0 3.84561 0 0 0.509448 0 4.154242 0 0 0.539618 0 4.156547 0 0 0.236241 0.489087 0 4.152185 0
|
| 61 |
+
C C13 1 0.78690909 0.57820531 0.62713798 1 0 0.570263 0 3.846039 0 0 0.509534 0 4.15462 0 0 0.539701 0 4.156921 0 0 0.236164 0.489175 0 4.152567 0
|
| 62 |
+
C C14 1 0.37246763 0.40347541 0.28238247 1 0 -0.248599 0 3.899315 0 0 -0.234006 0 4.157303 0 0 -0.250528 0 4.178303 0 0 -0.043185 -0.223495 0 4.143121 0
|
| 63 |
+
C C15 1 0.62754558 0.59652183 0.71761309 1 0 -0.248678 0 3.899575 0 0 -0.233987 0 4.157414 0 0 -0.250489 0 4.178409 0 0 -0.043165 -0.223488 0 4.143264 0
|
| 64 |
+
C C16 1 0.46957911 0.53561454 0.27602788 1 0 -0.036461 0 3.801885 0 0 -0.049646 0 4.054296 0 0 -0.042211 0 4.07305 0 0 0.010179 -0.054027 0 4.042035 0
|
| 65 |
+
C C17 1 0.53041646 0.46439294 0.72398117 1 0 -0.036354 0 3.8021 0 0 -0.04961 0 4.054517 0 0 -0.042199 0 4.073244 0 0 0.010151 -0.053985 0 4.042256 0
|
| 66 |
+
C C18 1 0.37416238 0.64026861 0.36836895 1 0 0.572098 0 3.809634 0 0 0.527906 0 4.10112 0 0 0.555485 0 4.098757 0 0 0.259371 0.509097 0 4.102242 0
|
| 67 |
+
C C19 1 0.62582925 0.35973168 0.63163097 1 0 0.571977 0 3.809715 0 0 0.527897 0 4.101038 0 0 0.555462 0 4.098708 0 0 0.2594 0.509083 0 4.102155 0
|
| 68 |
+
C C20 1 0.63236438 0.57740266 0.20550908 1 0 -0.110188 0 3.924061 0 0 -0.090308 0 4.162311 0 0 -0.101672 0 4.183299 0 0 -0.006781 -0.083138 0 4.148103 0
|
| 69 |
+
C C21 1 0.36762039 0.42260693 0.79449749 1 0 -0.110065 0 3.924445 0 0 -0.090292 0 4.162825 0 0 -0.101577 0 4.18368 0 0 -0.006718 -0.083134 0 4.148616 0
|
| 70 |
+
C C22 1 0.72639516 0.71845540 0.21666826 1 0 0.316713 0 3.769362 0 0 0.287011 0 4.045619 0 0 0.299269 0 4.065844 0 0 0.20522 0.278823 0 4.032162 0
|
| 71 |
+
C C23 1 0.27360480 0.28156466 0.78333608 1 0 0.316411 0 3.76927 0 0 0.286739 0 4.045591 0 0 0.298975 0 4.065792 0 0 0.205128 0.278558 0 4.032132 0
|
| 72 |
+
C C24 1 0.73060656 0.47932118 0.12045369 1 0 0.296593 0 3.776668 0 0 0.273042 0 4.05263 0 0 0.283948 0 4.073388 0 0 0.195455 0.265762 0 4.038781 0
|
| 73 |
+
C C25 1 0.26938405 0.52069047 0.87955481 1 0 0.29664 0 3.776894 0 0 0.273122 0 4.052854 0 0 0.284004 0 4.07357 0 0 0.195436 0.265847 0 4.039005 0
|
| 74 |
+
C C26 1 0.43050108 0.27257754 0.21841538 1 0 0.329004 0 3.816071 0 0 0.305516 0 4.093381 0 0 0.318909 0 4.112231 0 0 0.186702 0.296762 0 4.080393 0
|
| 75 |
+
C C27 1 0.56950995 0.72742385 0.78158104 1 0 0.329015 0 3.815984 0 0 0.305497 0 4.093245 0 0 0.31888 0 4.112101 0 0 0.186719 0.296745 0 4.080272 0
|
| 76 |
+
N N28 1 0.21488295 0.56471483 0.42008805 1 0 -0.526555 0 3.259633 0 0 -0.472159 0 3.51531 0 0 -0.497485 0 3.517504 0 0 -0.402433 -0.454726 0 3.513293 0
|
| 77 |
+
N N29 1 0.78511041 0.43527818 0.57991032 1 0 -0.526447 0 3.259961 0 0 -0.47204 0 3.515544 0 0 -0.49736 0 3.517746 0 0 -0.402399 -0.454603 0 3.513526 0
|
| 78 |
+
N N30 1 0.81944080 0.39816436 0.05131448 1 0 -0.382255 0 2.634575 0 0 -0.350169 0 2.863734 0 0 -0.362675 0 2.876325 0 0 -0.273429 -0.341848 0 2.855529 0
|
| 79 |
+
N N31 1 0.18059568 0.60184005 0.94869126 1 0 -0.382329 0 2.634925 0 0 -0.350202 0 2.864049 0 0 -0.362704 0 2.876637 0 0 -0.27345 -0.341884 0 2.855848 0
|
| 80 |
+
N N32 1 0.82272504 0.83220557 0.22219839 1 0 -0.418748 0 2.675018 0 0 -0.380682 0 2.903484 0 0 -0.393934 0 2.912765 0 0 -0.280433 -0.371361 0 2.896419 0
|
| 81 |
+
N N33 1 0.17725862 0.16779680 0.77780251 1 0 -0.418507 0 2.674507 0 0 -0.380448 0 2.902969 0 0 -0.393702 0 2.912264 0 0 -0.280321 -0.371126 0 2.895903 0
|
| 82 |
+
N N34 1 0.48683629 0.16357652 0.16607035 1 0 -0.426668 0 2.565329 0 0 -0.39492 0 2.789012 0 0 -0.406179 0 2.799475 0 0 -0.337187 -0.386958 0 2.781105 0
|
| 83 |
+
N N35 1 0.51316380 0.83642595 0.83392337 1 0 -0.426607 0 2.56522 0 0 -0.394868 0 2.788918 0 0 -0.40613 0 2.79939 0 0 -0.337166 -0.386911 0 2.781018 0
|
| 84 |
+
O O36 1 0.43218609 0.76687613 0.39351129 1 0 -0.508085 0 1.932735 0 0 -0.462492 0 2.146566 0 0 -0.479344 0 2.140131 0 0 -0.288376 -0.450962 0 2.1509 0
|
| 85 |
+
O O37 1 0.56778563 0.23311886 0.60649529 1 0 -0.508156 0 1.932662 0 0 -0.462588 0 2.146401 0 0 -0.479435 0 2.139974 0 0 -0.288411 -0.451056 0 2.150731 0
|
| 86 |
+
O O38 1 0.09370621 0.33267677 0.40773476 1 0 -0.535196 0 2.005091 0 0 -0.472442 0 2.217642 0 0 -0.494731 0 2.211052 0 0 -0.261913 -0.457304 0 2.221859 0
|
| 87 |
+
O O39 1 0.90628407 0.66731419 0.59226175 1 0 -0.535412 0 2.005145 0 0 -0.472614 0 2.21766 0 0 -0.494907 0 2.211072 0 0 -0.261952 -0.457485 0 2.221887 0
|
| 88 |
+
O O40 1 0.00820613 0.87757803 0.04542093 1 0 -0.905916 0 1.799576 0 0 -0.863616 0 1.966967 0 0 -0.879674 0 1.936091 0 0 -0.682742 -0.852335 0 1.988619 0
|
| 89 |
+
O O41 1 0.99178485 0.12241815 0.95457467 1 0 -0.905763 0 1.799776 0 0 -0.863475 0 1.967125 0 0 -0.879525 0 1.936271 0 0 -0.6827 -0.852197 0 1.988761 0
|
| 90 |
+
O O42 1 0.01835822 0.94904451 0.59807162 1 0 -0.907007 0 1.753267 0 0 -0.866818 0 1.912933 0 0 -0.882026 0 1.880273 0 0 -0.666633 -0.856114 0 1.935604 0
|
| 91 |
+
O O43 1 0.98166343 0.05095375 0.40192569 1 0 -0.906954 0 1.753359 0 0 -0.866762 0 1.913014 0 0 -0.88197 0 1.880357 0 0 -0.666636 -0.85606 0 1.935691 0
|
qmof_database/relaxed_structures/qmof-0cebdfd.cif
ADDED
|
@@ -0,0 +1,165 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CoH20C27Br4(NO)4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.84375592
|
| 5 |
+
_cell_length_b 11.73648113
|
| 6 |
+
_cell_length_c 12.67950000
|
| 7 |
+
_cell_angle_alpha 93.54043931
|
| 8 |
+
_cell_angle_beta 90.00000000
|
| 9 |
+
_cell_angle_gamma 90.00000000
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CoH20C27Br4(NO)4
|
| 12 |
+
_chemical_formula_sum 'Co2 H40 C54 Br8 N8 O8'
|
| 13 |
+
_cell_volume 1462.08024746
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_ddec_charge
|
| 28 |
+
_atom_site_hle17_ddec_spin_density
|
| 29 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 30 |
+
_atom_site_hle17_magmom
|
| 31 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 32 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 34 |
+
_atom_site_hse06_10hf_magmom
|
| 35 |
+
_atom_site_hse06_ddec_charge
|
| 36 |
+
_atom_site_hse06_ddec_spin_density
|
| 37 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 38 |
+
_atom_site_hse06_magmom
|
| 39 |
+
_atom_site_pbe_bader_charge
|
| 40 |
+
_atom_site_pbe_bader_spin_density
|
| 41 |
+
_atom_site_pbe_cm5_charge
|
| 42 |
+
_atom_site_pbe_ddec_charge
|
| 43 |
+
_atom_site_pbe_ddec_spin_density
|
| 44 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 45 |
+
_atom_site_pbe_magmom
|
| 46 |
+
Co Co0 1 0.82734680 0.74999990 0.75000057 1 0.997665 2.807522 1.962308 2.517 0.951587 2.818291 2.405809 2.574 1.043011 2.86809 2.320481 2.67 1.194057 2.550435 0.684372 0.87661 2.769029 2.473158 2.483
|
| 47 |
+
Co Co1 1 0.17265564 0.24999997 0.24999966 1 0.997536 2.807499 1.962527 2.517 0.951549 2.818268 2.405947 2.574 1.042975 2.868074 2.320622 2.67 1.194026 2.5504 0.684337 0.876567 2.768993 2.473283 2.483
|
| 48 |
+
H H2 1 0.62559251 0.02322845 0.07482118 1 0.085866 -1.2e-05 0.949059 0.0 0.099822 -4e-06 1.004204 0.0 0.102449 -4e-06 1.003298 0.0 0.035842 2.7e-05 0.093155 0.097816 -6e-06 1.005098 0.0
|
| 49 |
+
H H3 1 0.62559150 0.47677148 0.42518051 1 0.085775 -1.2e-05 0.949142 0.0 0.099774 -4e-06 1.004241 0.0 0.102381 -4e-06 1.003359 0.0 0.035845 2.7e-05 0.093152 0.097777 -6e-06 1.00512 0.0
|
| 50 |
+
H H4 1 0.37440689 0.97677141 0.92517826 1 0.085851 -1.3e-05 0.949007 0.0 0.099806 -4e-06 1.004153 0.0 0.102432 -4e-06 1.003247 0.0 0.035853 2.7e-05 0.093141 0.097803 -6e-06 1.005045 0.0
|
| 51 |
+
H H5 1 0.37440587 0.52322924 0.57481976 1 0.085824 -1.2e-05 0.949101 0.0 0.099824 -4e-06 1.004191 0.0 0.10243 -4e-06 1.00331 0.0 0.035875 2.7e-05 0.093146 0.097824 -6e-06 1.005074 0.0
|
| 52 |
+
H H6 1 0.06315374 0.83651287 0.63507185 1 0.136729 0.00038 0.960392 0.0 0.15275 0.000967 1.029119 0.0 0.154793 0.000758 1.027774 0.0 0.088451 0.001762 0.104185 0.151178 0.001166 1.030326 0.0
|
| 53 |
+
H H7 1 0.06315374 0.66348693 0.86492849 1 0.13673 0.000376 0.960407 0.0 0.152749 0.000967 1.029134 0.0 0.154793 0.000758 1.027789 0.0 0.088442 0.001762 0.10418 0.151175 0.001166 1.030342 0.0
|
| 54 |
+
H H8 1 0.93684871 0.16348443 0.36492744 1 0.136724 0.000379 0.960424 0.0 0.15274 0.000967 1.029149 0.0 0.154784 0.000758 1.027805 0.0 0.088455 0.001762 0.104183 0.15117 0.001166 1.030354 0.0
|
| 55 |
+
H H9 1 0.93684464 0.33651294 0.13507174 1 0.136743 0.000378 0.960369 0.0 0.152767 0.000967 1.029096 0.0 0.15481 0.000758 1.027752 0.0 0.088457 0.001762 0.104189 0.151194 0.001166 1.030303 0.0
|
| 56 |
+
H H10 1 0.21013829 0.89882676 0.69881118 1 0.13165 -0.000362 0.91755 0.0 0.155436 1.8e-05 0.969737 0.0 0.157881 1.5e-05 0.968789 0.0 0.057411 0.000124 0.103698 0.153491 -1.5e-05 0.970687 0.0
|
| 57 |
+
H H11 1 0.21013829 0.60117218 0.80118911 1 0.131665 -0.000366 0.917571 0.0 0.155451 1.8e-05 0.969754 0.0 0.157896 1.5e-05 0.968807 0.0 0.057406 0.000124 0.103711 0.153503 -1.5e-05 0.970705 0.0
|
| 58 |
+
H H12 1 0.78986314 0.10117310 0.30119141 1 0.131671 -0.000363 0.917581 0.0 0.155435 1.7e-05 0.969783 0.0 0.157882 1.5e-05 0.968832 0.0 0.05744 0.000124 0.103685 0.15349 -1.5e-05 0.970733 0.0
|
| 59 |
+
H H13 1 0.78986010 0.39882768 0.19881033 1 0.131657 -0.000363 0.917556 0.0 0.15545 1.8e-05 0.969736 0.0 0.157894 1.5e-05 0.968789 0.0 0.057391 0.000124 0.103706 0.153503 -1.6e-05 0.970686 0.0
|
| 60 |
+
H H14 1 0.11097390 0.97885693 0.61214790 1 0.15398 -0.00023 0.924383 0.0 0.172936 -2.5e-05 0.982787 0.0 0.176766 -2.5e-05 0.980101 0.0 0.098706 0.000161 0.106515 0.169946 -2.3e-05 0.984998 0.0
|
| 61 |
+
H H15 1 0.11097289 0.52114371 0.88785249 1 0.153987 -0.000233 0.924454 0.0 0.172951 -2.5e-05 0.982845 0.0 0.176781 -2.5e-05 0.98016 0.0 0.098723 0.000161 0.106518 0.169959 -2.4e-05 0.985057 0.0
|
| 62 |
+
H H16 1 0.88902956 0.02114208 0.38785228 1 0.153946 -0.000231 0.924433 0.0 0.172901 -2.5e-05 0.982842 0.0 0.176731 -2.5e-05 0.980157 0.0 0.098721 0.000161 0.1065 0.169911 -2.3e-05 0.985054 0.0
|
| 63 |
+
H H17 1 0.88902651 0.47885700 0.11214778 1 0.153974 -0.000231 0.924409 0.0 0.172937 -2.5e-05 0.982807 0.0 0.176767 -2.5e-05 0.980122 0.0 0.098727 0.000161 0.10651 0.169945 -2.4e-05 0.985021 0.0
|
| 64 |
+
H H18 1 0.68864974 0.86781536 0.94053318 1 0.102114 -0.000254 1.006166 0.0 0.107213 -0.00012 1.077513 0.0 0.110771 -0.000176 1.075353 0.0 0.106547 0.000124 0.093229 0.104511 -4.1e-05 1.079223 0.0
|
| 65 |
+
H H19 1 0.68864974 0.63218528 0.55946879 1 0.102111 -0.000254 1.006168 0.0 0.10722 -0.00012 1.077505 0.0 0.110779 -0.000175 1.075344 0.0 0.106534 0.000125 0.093217 0.104516 -4.1e-05 1.079215 0.0
|
| 66 |
+
H H20 1 0.31134965 0.13218450 0.05946705 1 0.102095 -0.000251 1.006208 0.0 0.107205 -0.00012 1.077542 0.0 0.110763 -0.000177 1.075382 0.0 0.106541 0.000124 0.09322 0.104503 -4.1e-05 1.079251 0.0
|
| 67 |
+
H H21 1 0.31134864 0.36781458 0.44053223 1 0.102057 -0.000254 1.006176 0.0 0.107155 -0.00012 1.077534 0.0 0.110712 -0.000176 1.075375 0.0 0.106548 0.000124 0.093209 0.104452 -4.1e-05 1.079243 0.0
|
| 68 |
+
H H22 1 0.75928132 0.20125777 0.09457188 1 0.080249 -7.2e-05 0.956251 0.0 0.096085 -5e-05 1.010676 0.0 0.09787 -4.4e-05 1.010827 0.0 0.025596 -1.6e-05 0.096388 0.09475 -6.9e-05 1.010765 0.0
|
| 69 |
+
H H23 1 0.75928132 0.29874301 0.40542986 1 0.080247 -7.1e-05 0.95629 0.0 0.096093 -4.9e-05 1.010704 0.0 0.097878 -4.4e-05 1.010856 0.0 0.025605 -1.6e-05 0.096382 0.094748 -6.9e-05 1.010799 0.0
|
| 70 |
+
H H24 1 0.24071808 0.79874209 0.90542756 1 0.080247 -7.3e-05 0.956274 0.0 0.096082 -5e-05 1.010702 0.0 0.097867 -4.5e-05 1.010853 0.0 0.025599 -1.6e-05 0.096394 0.094749 -6.9e-05 1.010791 0.0
|
| 71 |
+
H H25 1 0.24071706 0.70125771 0.59457042 1 0.080224 -7.1e-05 0.95631 0.0 0.096061 -4.9e-05 1.010736 0.0 0.097846 -4.4e-05 1.010887 0.0 0.025624 -1.6e-05 0.096378 0.094725 -6.9e-05 1.010822 0.0
|
| 72 |
+
H H26 1 0.19407023 0.11958940 0.73015765 1 0.080541 -3.9e-05 0.920283 0.0 0.098359 -2.6e-05 0.978847 0.0 0.098795 -2.5e-05 0.97888 0.0 0.072417 5.2e-05 0.113176 0.097939 -1.6e-05 0.978878 0.0
|
| 73 |
+
H H27 1 0.19407023 0.38041053 0.76984246 1 0.080596 -3.7e-05 0.920357 0.0 0.098429 -2.6e-05 0.978892 0.0 0.098865 -2.5e-05 0.978926 0.0 0.072404 5.2e-05 0.113212 0.098008 -1.6e-05 0.978923 0.0
|
| 74 |
+
H H28 1 0.80592917 0.88041046 0.26984100 1 0.08055 -3.7e-05 0.920296 0.0 0.098387 -2.6e-05 0.978857 0.0 0.098821 -2.6e-05 0.978893 0.0 0.072402 5.2e-05 0.113201 0.097967 -1.6e-05 0.978887 0.0
|
| 75 |
+
H H29 1 0.80592713 0.61958933 0.23015777 1 0.080604 -3.8e-05 0.920277 0.0 0.098426 -2.6e-05 0.978852 0.0 0.098862 -2.5e-05 0.978884 0.0 0.072371 5.2e-05 0.113213 0.098004 -1.6e-05 0.978882 0.0
|
| 76 |
+
H H30 1 0.17833335 0.18063815 0.86161677 1 0.077243 4.5e-05 0.94892 0.0 0.086293 5.7e-05 1.023857 0.0 0.087008 3.1e-05 1.024155 0.0 0.094106 0.000275 0.102005 0.085602 9e-05 1.023882 0.0
|
| 77 |
+
H H31 1 0.17833335 0.31936178 0.63838413 1 0.077256 4.6e-05 0.948921 0.0 0.086323 5.7e-05 1.023847 0.0 0.087038 3.1e-05 1.024145 0.0 0.094112 0.000275 0.102015 0.085629 9e-05 1.023874 0.0
|
| 78 |
+
H H32 1 0.82166605 0.81936172 0.13838346 1 0.077245 4.6e-05 0.948917 0.0 0.086312 5.7e-05 1.023854 0.0 0.087028 3.1e-05 1.024152 0.0 0.094092 0.000275 0.102012 0.08562 9e-05 1.02388 0.0
|
| 79 |
+
H H33 1 0.82166605 0.68063893 0.36161693 1 0.077248 4.6e-05 0.948892 0.0 0.086315 5.7e-05 1.023831 0.0 0.08703 3.1e-05 1.024128 0.0 0.09409 0.000276 0.102005 0.085623 9e-05 1.023854 0.0
|
| 80 |
+
H H34 1 0.96136577 0.23189441 0.97994625 1 0.116603 0.000154 0.962913 0.0 0.126188 0.000117 1.02613 0.0 0.129458 6.6e-05 1.023953 0.0 0.112226 0.000473 0.10513 0.12393 0.000178 1.027629 0.0
|
| 81 |
+
H H35 1 0.96136577 0.26810553 0.52005465 1 0.1166 0.000154 0.96286 0.0 0.126166 0.000117 1.026112 0.0 0.129434 6.6e-05 1.023939 0.0 0.112236 0.000472 0.105116 0.123904 0.000178 1.027613 0.0
|
| 82 |
+
H H36 1 0.03863464 0.76810546 0.02005240 1 0.116615 0.000155 0.962948 0.0 0.126198 0.000117 1.02617 0.0 0.129466 6.6e-05 1.023996 0.0 0.112229 0.000472 0.105128 0.123939 0.000178 1.02767 0.0
|
| 83 |
+
H H37 1 0.03863261 0.73189434 0.47994637 1 0.1166 0.000154 0.962886 0.0 0.126188 0.000117 1.026104 0.0 0.129456 6.6e-05 1.023929 0.0 0.112229 0.000473 0.105141 0.123927 0.000178 1.027604 0.0
|
| 84 |
+
H H38 1 0.97091192 0.21533826 0.68604355 1 0.07496 -2e-06 0.966121 0.0 0.090411 1.2e-05 1.033576 0.0 0.091494 7e-06 1.033414 0.0 0.035344 5.8e-05 0.088039 0.089542 2.1e-05 1.033848 0.0
|
| 85 |
+
H H39 1 0.97091294 0.28466252 0.81395661 1 0.074967 -2e-06 0.966118 0.0 0.090398 1.2e-05 1.033593 0.0 0.09148 7e-06 1.033432 0.0 0.035338 5.8e-05 0.088019 0.089528 2.1e-05 1.033866 0.0
|
| 86 |
+
H H40 1 0.02908646 0.78466160 0.31395589 1 0.074925 1e-06 0.966132 0.0 0.090361 1.2e-05 1.033617 0.0 0.091443 7e-06 1.033456 0.0 0.035364 5.7e-05 0.087999 0.089492 2.1e-05 1.033892 0.0
|
| 87 |
+
H H41 1 0.02908544 0.71533734 0.18604362 1 0.074914 -0.0 0.966142 0.0 0.090355 1.2e-05 1.033618 0.0 0.091437 7e-06 1.033457 0.0 0.035354 5.7e-05 0.087993 0.089485 2.1e-05 1.033893 0.0
|
| 88 |
+
C C42 1 0.85979275 0.96339349 0.88465649 1 0.150479 -0.000902 3.841744 0.0 0.149535 0.001867 4.09368 0.003 0.154386 0.001372 4.117534 0.002 0.336578 0.003747 0.079341 0.145759 0.002347 4.07736 0.003
|
| 89 |
+
C C43 1 0.85979174 0.53660630 0.61534464 1 0.150479 -0.00089 3.841747 0.0 0.149513 0.001867 4.093687 0.003 0.154365 0.001373 4.117542 0.002 0.336692 0.003747 0.079361 0.145737 0.002347 4.077364 0.003
|
| 90 |
+
C C44 1 0.14020766 0.03660552 0.11534369 1 0.150557 -0.000879 3.841749 0.0 0.149563 0.001866 4.093711 0.003 0.154415 0.001373 4.117566 0.002 0.33658 0.003747 0.079356 0.145786 0.002346 4.077387 0.003
|
| 91 |
+
C C45 1 0.14020665 0.46339271 0.38465554 1 0.150488 -0.00089 3.841754 0.0 0.149545 0.001864 4.093695 0.003 0.154398 0.001374 4.11755 0.002 0.336688 0.003747 0.079343 0.145767 0.002346 4.077372 0.003
|
| 92 |
+
C C46 1 0.48555145 0.11176207 0.54244655 1 0.030933 0.000833 3.70767 0.001 0.031404 0.000957 3.982986 0.001 0.034566 0.000573 4.002275 0.001 -0.058113 0.002746 -0.026015 0.029092 0.001358 3.970413 0.001
|
| 93 |
+
C C47 1 0.48555247 0.38823786 0.95755278 1 0.03093 0.000842 3.707634 0.001 0.031378 0.000957 3.982979 0.001 0.034539 0.000572 4.002268 0.001 -0.058112 0.002747 -0.026029 0.029066 0.001358 3.970405 0.001
|
| 94 |
+
C C48 1 0.51445201 0.88823182 0.45755255 1 0.030919 0.000846 3.707792 0.001 0.031333 0.000958 3.983192 0.001 0.034496 0.000573 4.002479 0.001 -0.057903 0.002747 -0.026098 0.029021 0.001359 3.970621 0.001
|
| 95 |
+
C C49 1 0.51444896 0.61176968 0.04244789 1 0.030923 0.000849 3.707726 0.001 0.031324 0.000956 3.983134 0.001 0.034486 0.000572 4.002423 0.001 -0.058065 0.002747 -0.026084 0.029013 0.001359 3.970562 0.001
|
| 96 |
+
C C50 1 0.01855593 0.95441712 0.76251321 1 0.417197 -0.006569 3.682711 -0.004 0.390548 0.002155 3.966624 0.003 0.412121 0.001732 3.979166 0.002 0.984222 0.003709 0.234274 0.375252 0.002271 3.957809 0.003
|
| 97 |
+
C C51 1 0.01855593 0.54558268 0.73748714 1 0.417267 -0.006564 3.682642 -0.004 0.390639 0.002154 3.966538 0.003 0.412213 0.001731 3.979078 0.002 0.984205 0.003709 0.234293 0.375341 0.002272 3.957722 0.003
|
| 98 |
+
C C52 1 0.98144551 0.04558275 0.23748702 1 0.417186 -0.006566 3.682708 -0.004 0.390515 0.002153 3.966625 0.003 0.412088 0.00173 3.97917 0.002 0.984257 0.003709 0.234279 0.37522 0.002271 3.957804 0.003
|
| 99 |
+
C C53 1 0.98144347 0.45441633 0.26251304 1 0.417264 -0.006537 3.682668 -0.004 0.390608 0.002152 3.96657 0.003 0.412182 0.00173 3.979112 0.002 0.98422 0.003709 0.23429 0.375312 0.002272 3.95775 0.003
|
| 100 |
+
C C54 1 0.93281772 0.06699373 0.89445834 1 0.106429 0.002064 3.773699 0.003 0.099443 0.001126 4.011567 0.002 0.103096 0.000678 4.033473 0.001 0.317308 0.00326 0.088271 0.097229 0.00161 3.996564 0.003
|
| 101 |
+
C C55 1 0.93281671 0.43300535 0.60554251 1 0.106434 0.002057 3.773693 0.003 0.099516 0.001127 4.01148 0.002 0.10317 0.000678 4.033385 0.001 0.31722 0.00326 0.08827 0.097299 0.00161 3.996477 0.003
|
| 102 |
+
C C56 1 0.06718371 0.93300443 0.10554258 1 0.106317 0.002054 3.773848 0.003 0.099427 0.001128 4.011551 0.002 0.103081 0.000679 4.033452 0.001 0.317427 0.00326 0.088242 0.097212 0.00161 3.996549 0.003
|
| 103 |
+
C C57 1 0.06718167 0.56699451 0.39445851 1 0.106382 0.002058 3.773732 0.003 0.099385 0.001127 4.011593 0.002 0.103039 0.000678 4.033493 0.001 0.317168 0.003261 0.088245 0.097168 0.00161 3.996593 0.003
|
| 104 |
+
C C58 1 0.60973474 0.93203295 0.53124200 1 -0.096296 0.004841 3.73832 0.007 -0.094535 0.002865 3.989803 0.004 -0.096412 0.001645 4.005325 0.002 0.147115 0.008143 -0.024117 -0.093636 0.004273 3.979987 0.006
|
| 105 |
+
C C59 1 0.60973373 0.56796770 0.96875760 1 -0.096275 0.004837 3.738199 0.007 -0.094524 0.002868 3.989697 0.004 -0.096401 0.001647 4.005219 0.002 0.146834 0.008142 -0.024127 -0.093623 0.004273 3.97988 0.006
|
| 106 |
+
C C60 1 0.39026669 0.06796265 0.46875640 1 -0.096269 0.004852 3.738174 0.007 -0.094518 0.002867 3.989619 0.004 -0.096396 0.001646 4.00514 0.002 0.146834 0.008145 -0.024119 -0.093618 0.004274 3.979803 0.006
|
| 107 |
+
C C61 1 0.39026669 0.43203814 0.03124376 1 -0.096178 0.004845 3.738084 0.007 -0.094423 0.002867 3.989497 0.004 -0.0963 0.001647 4.00502 0.002 0.147019 0.008146 -0.024076 -0.093523 0.004274 3.979678 0.006
|
| 108 |
+
C C62 1 0.72648083 0.85947156 0.56770245 1 0.643981 -0.005706 3.972112 -0.006 0.594769 0.001995 4.289903 0.001 0.630844 0.001212 4.283512 0.001 1.622813 0.002703 0.195791 0.569122 0.00285 4.292863 0.001
|
| 109 |
+
C C63 1 0.72647880 0.64052994 0.93229720 1 0.643957 -0.005699 3.972156 -0.006 0.594743 0.001995 4.289965 0.001 0.630818 0.001212 4.283576 0.001 1.622811 0.002703 0.195764 0.569096 0.002851 4.292924 0.001
|
| 110 |
+
C C64 1 0.27351958 0.14052916 0.43229468 1 0.643954 -0.005699 3.971988 -0.006 0.594765 0.001995 4.289756 0.001 0.630841 0.001211 4.283368 0.001 1.623041 0.002701 0.195771 0.569113 0.00285 4.29272 0.001
|
| 111 |
+
C C65 1 0.27351450 0.35946821 0.06770293 1 0.643966 -0.005688 3.972198 -0.006 0.59479 0.001996 4.289933 0.001 0.630863 0.001211 4.283548 0.001 1.623054 0.002702 0.195835 0.569143 0.002852 4.292888 0.001
|
| 112 |
+
C C66 1 0.71370421 0.03339570 0.02408407 1 -0.085361 -0.00145 3.808201 -0.001 -0.103998 -0.000211 4.072069 0.0 -0.105908 -0.000149 4.09412 0.0 -0.01064 -0.000209 -0.108567 -0.103055 -0.000305 4.057409 0.0
|
| 113 |
+
C C67 1 0.71370319 0.46660423 0.47591762 1 -0.08522 -0.001446 3.808183 -0.001 -0.103886 -0.000212 4.072061 0.0 -0.105779 -0.000149 4.094117 0.0 -0.010634 -0.000209 -0.108545 -0.102954 -0.000306 4.05739 0.0
|
| 114 |
+
C C68 1 0.28629519 0.96660331 0.97591611 1 -0.08529 -0.001424 3.808212 -0.001 -0.103923 -0.00021 4.072071 0.0 -0.105833 -0.000148 4.094123 0.0 -0.010646 -0.000209 -0.10853 -0.10298 -0.000306 4.057407 0.0
|
| 115 |
+
C C69 1 0.28629418 0.53339564 0.52408340 1 -0.085359 -0.001452 3.808227 -0.001 -0.104034 -0.000211 4.072122 0.0 -0.105927 -0.000149 4.094176 0.0 -0.010627 -0.000209 -0.10856 -0.103099 -0.000305 4.057455 0.0
|
| 116 |
+
C C70 1 0.59399888 0.04433382 0.57363630 1 0.029479 0.000829 3.705079 0.001 0.032043 0.000886 3.977194 0.001 0.035035 0.000541 3.996863 0.001 -0.099811 0.002786 -0.025906 0.029875 0.001374 3.964241 0.001
|
| 117 |
+
C C71 1 0.59399888 0.45566782 0.92636312 1 0.029461 0.000828 3.705038 0.001 0.032034 0.000885 3.977165 0.001 0.035025 0.000542 3.996834 0.001 -0.099836 0.002786 -0.0259 0.029866 0.001374 3.964211 0.001
|
| 118 |
+
C C72 1 0.40600560 0.95566177 0.42636368 1 0.029468 0.000817 3.705118 0.001 0.032039 0.000885 3.977266 0.001 0.03503 0.000541 3.996935 0.001 -0.099942 0.002785 -0.02593 0.029871 0.001374 3.964312 0.001
|
| 119 |
+
C C73 1 0.40600153 0.54433973 0.07363676 1 0.029429 0.000821 3.705117 0.001 0.032041 0.000886 3.977207 0.001 0.035032 0.000541 3.996877 0.001 -0.099766 0.002785 -0.025895 0.029873 0.001374 3.964254 0.001
|
| 120 |
+
C C74 1 0.10578990 0.91520534 0.67223132 1 -0.398806 0.000227 3.689701 0.001 -0.47875 0.000983 3.926803 0.001 -0.483616 0.000789 3.930155 0.001 -0.062668 0.00223 -0.228142 -0.475031 0.001171 3.924915 0.002
|
| 121 |
+
C C75 1 0.10579092 0.58479531 0.82776987 1 -0.398864 0.000235 3.689779 0.001 -0.478821 0.000983 3.92688 0.001 -0.483687 0.000789 3.930231 0.001 -0.062689 0.002229 -0.228177 -0.475101 0.001171 3.924994 0.002
|
| 122 |
+
C C76 1 0.89421051 0.08479453 0.32777049 1 -0.39878 0.000228 3.689803 0.001 -0.478706 0.000983 3.926907 0.001 -0.483575 0.000789 3.930256 0.001 -0.062729 0.002229 -0.228129 -0.474987 0.001171 3.925018 0.002
|
| 123 |
+
C C77 1 0.89420848 0.41520541 0.17223120 1 -0.398845 0.00023 3.689708 0.001 -0.478814 0.000984 3.926816 0.001 -0.48368 0.000788 3.930167 0.001 -0.062705 0.002229 -0.228172 -0.475095 0.001171 3.924926 0.002
|
| 124 |
+
C C78 1 0.74768311 0.94610148 0.94942146 1 -0.143382 0.001122 3.746343 0.002 -0.164786 0.000371 4.001257 0.001 -0.167793 0.00014 4.020783 0.0 -0.034984 0.001453 -0.100238 -0.162504 0.000711 3.988154 0.001
|
| 125 |
+
C C79 1 0.74768209 0.55389916 0.55057894 1 -0.143433 0.00112 3.746352 0.002 -0.164852 0.000372 4.001293 0.001 -0.167858 0.00014 4.020808 0.0 -0.035003 0.001454 -0.100271 -0.162573 0.000711 3.988192 0.001
|
| 126 |
+
C C80 1 0.25231934 0.05389923 0.05057882 1 -0.143445 0.001102 3.746402 0.002 -0.164859 0.000371 4.001331 0.001 -0.167867 0.000141 4.020853 0.0 -0.034888 0.001454 -0.100269 -0.162586 0.000711 3.988252 0.001
|
| 127 |
+
C C81 1 0.25231629 0.44610070 0.44942129 1 -0.143274 0.001121 3.746253 0.002 -0.164678 0.000372 4.001177 0.001 -0.167685 0.000139 4.020697 0.0 -0.035001 0.001454 -0.100211 -0.162397 0.000711 3.988074 0.001
|
| 128 |
+
C C82 1 0.78946492 0.13518345 0.03501762 1 -0.071645 0.000626 3.800488 0.001 -0.09299 -8.2e-05 4.066317 0.0 -0.095208 -0.0002 4.089647 0.0 -0.001866 0.000354 -0.103945 -0.091225 6.8e-05 4.050427 0.0
|
| 129 |
+
C C83 1 0.78946391 0.36481562 0.46498323 1 -0.071638 0.000618 3.800479 0.001 -0.092997 -8.2e-05 4.066325 0.0 -0.095214 -0.0002 4.089648 0.0 -0.001883 0.000354 -0.103938 -0.091229 6.9e-05 4.050437 0.0
|
| 130 |
+
C C84 1 0.21053651 0.86481641 0.96498182 1 -0.071629 0.000621 3.800418 0.001 -0.092977 -8e-05 4.066253 0.0 -0.095195 -0.0002 4.089581 0.0 -0.001894 0.000354 -0.103935 -0.091209 6.9e-05 4.050362 0.0
|
| 131 |
+
C C85 1 0.21053448 0.63518338 0.53501695 1 -0.07166 0.000621 3.800518 0.001 -0.093012 -8e-05 4.066367 0.0 -0.095229 -0.000199 4.089688 0.0 -0.001912 0.000354 -0.103972 -0.091249 6.8e-05 4.050476 0.0
|
| 132 |
+
C C86 1 0.12137745 0.15225692 0.79020389 1 0.021302 0.000507 3.60481 0.001 -0.037073 0.000428 3.856919 0.001 -0.032677 0.00031 3.868269 0.0 0.29305 0.000897 -0.051459 -0.039957 0.000554 3.849439 0.001
|
| 133 |
+
C C87 1 0.12137847 0.34774386 0.70979628 1 0.021213 0.0005 3.604934 0.001 -0.037172 0.000427 3.857026 0.001 -0.032777 0.00031 3.868377 0.0 0.293053 0.000897 -0.051504 -0.040056 0.000554 3.849544 0.001
|
| 134 |
+
C C88 1 0.87862093 0.84774209 0.20979550 1 0.021343 0.000502 3.604787 0.001 -0.037107 0.000428 3.856935 0.001 -0.032712 0.00031 3.868286 0.0 0.29301 0.000897 -0.051488 -0.039989 0.000553 3.849458 0.001
|
| 135 |
+
C C89 1 0.87861992 0.65225685 0.29020400 1 0.021264 0.000506 3.604745 0.001 -0.03717 0.000428 3.856896 0.001 -0.032774 0.00031 3.868243 0.0 0.29307 0.000897 -0.051485 -0.040052 0.000554 3.849418 0.001
|
| 136 |
+
C C90 1 0.90086346 0.15407354 0.97058218 1 -0.148101 -0.000372 3.742902 0.0 -0.170572 0.000149 4.004751 0.0 -0.173193 5.9e-05 4.024779 0.0 -0.000742 0.000634 -0.098958 -0.168548 0.000267 3.990846 0.0
|
| 137 |
+
C C91 1 0.90086244 0.34592725 0.52941798 1 -0.148072 -0.000358 3.742861 0.0 -0.170553 0.000149 4.004719 0.0 -0.173174 6e-05 4.024748 0.0 -0.000731 0.000634 -0.098924 -0.168532 0.000268 3.990815 0.0
|
| 138 |
+
C C92 1 0.09913594 0.84592547 0.02941721 1 -0.148057 -0.000359 3.742835 0.0 -0.170558 0.000148 4.004644 0.0 -0.173179 5.8e-05 4.024672 0.0 -0.000753 0.000634 -0.098915 -0.168535 0.000267 3.990741 0.0
|
| 139 |
+
C C93 1 0.09913594 0.65407262 0.47058146 1 -0.14796 -0.000366 3.742858 0.0 -0.170429 0.000148 4.004695 0.0 -0.173048 5.9e-05 4.024723 0.0 -0.000736 0.000634 -0.098882 -0.168409 0.000267 3.990793 0.0
|
| 140 |
+
C C94 1 0.03705496 0.24999997 0.75000045 1 -0.147942 0.000191 3.647592 0.0 -0.191008 0.000285 3.903733 0.0 -0.192716 0.000201 3.915375 0.0 0.007796 0.00068 -0.166453 -0.189809 0.00037 3.896018 0.0
|
| 141 |
+
C C95 1 0.96294342 0.74999990 0.24999978 1 -0.147882 0.000186 3.647618 0.0 -0.190926 0.000285 3.90379 0.0 -0.192635 0.000202 3.915432 0.0 0.007786 0.00068 -0.166404 -0.189719 0.00037 3.896055 0.0
|
| 142 |
+
Br Br96 1 0.46797788 0.26474717 0.59832162 1 -0.025092 0.000101 1.419806 0.0 -0.019528 0.000243 1.696221 0.0 -0.021955 0.0001 1.688578 0.0 -0.031296 0.001176 0.076118 -0.017455 0.000478 1.701554 0.001
|
| 143 |
+
Br Br97 1 0.46798194 0.23525276 0.90167929 1 -0.025107 0.0001 1.419824 0.0 -0.019535 0.000244 1.696242 0.0 -0.021961 0.0001 1.688599 0.0 -0.030935 0.001176 0.076115 -0.017459 0.000478 1.701575 0.001
|
| 144 |
+
Br Br98 1 0.53202152 0.73524927 0.40167842 1 -0.025059 0.000101 1.419865 0.0 -0.019472 0.000243 1.696301 0.0 -0.021899 0.0001 1.688656 0.0 -0.030985 0.001177 0.076163 -0.017401 0.000479 1.701636 0.001
|
| 145 |
+
Br Br99 1 0.53201949 0.76475137 0.09832277 1 -0.025057 0.0001 1.419911 0.0 -0.019462 0.000243 1.696336 0.0 -0.021889 0.0001 1.688694 0.0 -0.031211 0.001177 0.076168 -0.017387 0.000479 1.70167 0.001
|
| 146 |
+
Br Br100 1 0.71971817 0.10278399 0.67622493 1 -0.010069 -0.000292 1.451601 0.0 -0.010479 -0.000192 1.732625 0.0 -0.013294 -0.000299 1.727409 0.0 -0.023682 0.00081 0.072735 -0.008393 -1.7e-05 1.736394 0.001
|
| 147 |
+
Br Br101 1 0.71972122 0.39721680 0.82377523 1 -0.010087 -0.000292 1.45159 0.0 -0.010494 -0.000192 1.732604 0.0 -0.013309 -0.000299 1.727388 0.0 -0.023428 0.00081 0.072717 -0.008404 -1.7e-05 1.736372 0.001
|
| 148 |
+
Br Br102 1 0.28028224 0.89721246 0.32377510 1 -0.010101 -0.000293 1.451594 0.0 -0.010507 -0.000192 1.732622 0.0 -0.013322 -0.000299 1.727405 0.0 -0.023709 0.000809 0.072728 -0.00842 -1.8e-05 1.736391 0.001
|
| 149 |
+
Br Br103 1 0.28027818 0.60278733 0.17622445 1 -0.010109 -0.000293 1.451589 0.0 -0.010531 -0.000192 1.732606 0.0 -0.013347 -0.000298 1.72739 0.0 -0.023388 0.000809 0.072695 -0.00844 -1.8e-05 1.736373 0.001
|
| 150 |
+
N N104 1 0.91720072 0.89408887 0.80274636 1 -0.514707 0.039125 3.257311 0.057 -0.483542 0.028408 3.584649 0.031 -0.51712 0.021924 3.594161 0.022 -1.188999 0.064793 -0.368883 -0.458229 0.034237 3.578307 0.038
|
| 151 |
+
N N105 1 0.91720072 0.60591092 0.69725398 1 -0.51473 0.03912 3.257294 0.057 -0.483568 0.028408 3.584634 0.031 -0.517147 0.021924 3.594145 0.022 -1.189002 0.064794 -0.368896 -0.458256 0.034238 3.578291 0.038
|
| 152 |
+
N N106 1 0.08280274 0.10591099 0.19725308 1 -0.514731 0.039122 3.25736 0.057 -0.483583 0.02841 3.584729 0.031 -0.517162 0.021925 3.594238 0.022 -1.189009 0.064798 -0.368896 -0.458264 0.034241 3.578375 0.038
|
| 153 |
+
N N107 1 0.08279970 0.39408894 0.30274625 1 -0.514759 0.039113 3.257373 0.057 -0.483623 0.028411 3.584738 0.031 -0.517199 0.021925 3.594239 0.022 -1.189015 0.064799 -0.368902 -0.458305 0.034241 3.578379 0.038
|
| 154 |
+
N N108 1 0.03195630 0.05860212 0.81614122 1 -0.173847 0.002081 3.46541 0.004 -0.086832 0.00218 3.679521 0.004 -0.104876 0.001594 3.703438 0.003 -1.223294 0.006173 -0.238748 -0.074716 0.002781 3.663358 0.005
|
| 155 |
+
N N109 1 0.03195630 0.44139867 0.68385973 1 -0.173871 0.002083 3.4654 0.004 -0.086916 0.002179 3.679539 0.004 -0.104962 0.001593 3.703456 0.003 -1.223298 0.006174 -0.238763 -0.074798 0.002781 3.663371 0.005
|
| 156 |
+
N N110 1 0.96804412 0.94139860 0.18385827 1 -0.173881 0.002084 3.465433 0.004 -0.08682 0.002181 3.67946 0.004 -0.104862 0.001595 3.703374 0.003 -1.223419 0.006173 -0.23875 -0.074707 0.00278 3.663299 0.005
|
| 157 |
+
N N111 1 0.96804208 0.55860120 0.31614050 1 -0.173923 0.002079 3.465389 0.004 -0.08686 0.00218 3.679468 0.004 -0.104903 0.001593 3.703381 0.003 -1.223235 0.006173 -0.238771 -0.074748 0.002781 3.663309 0.005
|
| 158 |
+
O O112 1 0.69652682 0.80931313 0.65257464 1 -0.610811 0.055723 2.077653 0.096 -0.57389 0.0406 2.355419 0.064 -0.61773 0.029676 2.342374 0.047 -1.13094 0.102042 -0.324916 -0.538558 0.051331 2.362484 0.079
|
| 159 |
+
O O113 1 0.69652580 0.69068838 0.84742501 1 -0.610787 0.055721 2.077689 0.096 -0.573863 0.040599 2.35546 0.064 -0.617704 0.029674 2.342415 0.047 -1.130978 0.102041 -0.324901 -0.538532 0.05133 2.362525 0.079
|
| 160 |
+
O O114 1 0.30347766 0.19068588 0.34741923 1 -0.610741 0.055723 2.077584 0.096 -0.573862 0.0406 2.355351 0.064 -0.617705 0.029676 2.342305 0.047 -1.131042 0.102052 -0.324923 -0.538528 0.051334 2.362415 0.079
|
| 161 |
+
O O115 1 0.30347867 0.30931490 0.15258173 1 -0.61073 0.05573 2.07755 0.096 -0.57386 0.040606 2.355299 0.064 -0.617705 0.029679 2.342254 0.047 -1.131032 0.102065 -0.324922 -0.538522 0.051341 2.362359 0.079
|
| 162 |
+
O O116 1 0.83474540 0.85423342 0.51711399 1 -0.586501 0.003725 1.884816 0.007 -0.54656 0.005041 2.104818 0.008 -0.572706 0.003559 2.098852 0.006 -1.161891 0.014069 -0.311094 -0.527129 0.006778 2.108004 0.011
|
| 163 |
+
O O117 1 0.83474439 0.64576808 0.98288803 1 -0.5865 0.003726 1.884787 0.007 -0.546545 0.005042 2.10478 0.008 -0.572689 0.003559 2.09881 0.006 -1.161847 0.01407 -0.311071 -0.527114 0.006779 2.107966 0.011
|
| 164 |
+
O O118 1 0.16525400 0.14575791 0.48288576 1 -0.586454 0.003722 1.884839 0.007 -0.546482 0.005041 2.104761 0.008 -0.572627 0.003559 2.098796 0.006 -1.161812 0.014069 -0.311005 -0.527049 0.006778 2.107948 0.011
|
| 165 |
+
O O119 1 0.16526009 0.35424032 0.01711268 1 -0.586465 0.003719 1.885186 0.006 -0.546522 0.00504 2.105137 0.008 -0.572663 0.003558 2.09917 0.006 -1.161863 0.014064 -0.311062 -0.527095 0.006776 2.108325 0.011
|
qmof_database/relaxed_structures/qmof-0fd78a4.cif
ADDED
|
@@ -0,0 +1,163 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CuH28C20(N4Cl)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.56556028
|
| 5 |
+
_cell_length_b 8.82876591
|
| 6 |
+
_cell_length_c 17.60470000
|
| 7 |
+
_cell_angle_alpha 90.00000000
|
| 8 |
+
_cell_angle_beta 90.00000000
|
| 9 |
+
_cell_angle_gamma 115.07271157
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CuH28C20(N4Cl)2
|
| 12 |
+
_chemical_formula_sum 'Cu2 H56 C40 N16 Cl4'
|
| 13 |
+
_cell_volume 1065.09417412
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_ddec_charge
|
| 28 |
+
_atom_site_hle17_ddec_spin_density
|
| 29 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 30 |
+
_atom_site_hle17_magmom
|
| 31 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 32 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 34 |
+
_atom_site_hse06_10hf_magmom
|
| 35 |
+
_atom_site_hse06_ddec_charge
|
| 36 |
+
_atom_site_hse06_ddec_spin_density
|
| 37 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 38 |
+
_atom_site_hse06_magmom
|
| 39 |
+
_atom_site_pbe_bader_charge
|
| 40 |
+
_atom_site_pbe_bader_spin_density
|
| 41 |
+
_atom_site_pbe_cm5_charge
|
| 42 |
+
_atom_site_pbe_ddec_charge
|
| 43 |
+
_atom_site_pbe_ddec_spin_density
|
| 44 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 45 |
+
_atom_site_pbe_magmom
|
| 46 |
+
Cu Cu0 1 0.99999993 0.50000139 0.50000057 1 0.78182 0.71155 1.896035 0.542 0.735398 0.78073 2.269023 0.635 0.81145 0.836351 2.218233 0.706 1.031414 0.588779 0.747055 0.688902 0.742068 2.303393 0.588
|
| 47 |
+
Cu Cu1 1 0.00000000 0.00000000 0.99999943 1 0.781831 0.711557 1.896025 0.542 0.735399 0.780714 2.269015 0.635 0.811444 0.836342 2.218198 0.706 1.031476 0.58878 0.74705 0.688923 0.74207 2.303359 0.588
|
| 48 |
+
H H2 1 0.67904065 0.62697783 0.43914352 1 0.098749 0.000122 0.980521 0.001 0.100713 0.000187 1.054451 0.0 0.103042 0.000121 1.051075 0.0 0.185358 0.000686 0.11802 0.098788 0.000248 1.057083 0.001
|
| 49 |
+
H H3 1 0.32096001 0.87302259 0.93914352 1 0.098752 0.000123 0.98048 0.001 0.100717 0.000187 1.054406 0.0 0.103045 0.000121 1.051032 0.0 0.185353 0.000686 0.118025 0.098791 0.000248 1.057038 0.001
|
| 50 |
+
H H4 1 0.32096066 0.37302245 0.56085704 1 0.098754 0.000123 0.980505 0.001 0.100715 0.000187 1.054441 0.0 0.103044 0.000121 1.051064 0.0 0.185348 0.000686 0.118019 0.098791 0.000248 1.057071 0.001
|
| 51 |
+
H H5 1 0.67903804 0.12697644 0.06085648 1 0.098781 0.000123 0.980464 0.001 0.100734 0.000187 1.054403 0.0 0.103062 0.000121 1.051028 0.0 0.185333 0.000686 0.118016 0.098798 0.000248 1.057046 0.001
|
| 52 |
+
H H6 1 0.29193669 0.86820944 0.45617193 1 0.114099 0.000205 0.976095 0.001 0.120173 0.000325 1.040277 0.001 0.122721 0.00022 1.038204 0.001 0.161206 0.001017 0.107245 0.118141 0.000429 1.042101 0.001
|
| 53 |
+
H H7 1 0.70806397 0.63179099 0.95617193 1 0.114118 0.000207 0.976028 0.001 0.120191 0.000325 1.040213 0.001 0.122738 0.000221 1.038145 0.001 0.161224 0.001017 0.10724 0.11816 0.000429 1.042034 0.001
|
| 54 |
+
H H8 1 0.70806515 0.13179460 0.54382807 1 0.114113 0.000205 0.976045 0.001 0.120201 0.000325 1.040213 0.001 0.122745 0.000221 1.038151 0.001 0.161279 0.001017 0.107237 0.118169 0.000429 1.042037 0.001
|
| 55 |
+
H H9 1 0.29193478 0.36820680 0.04382864 1 0.114117 0.000206 0.976031 0.001 0.120204 0.000325 1.040197 0.001 0.122743 0.000221 1.038149 0.001 0.161232 0.001017 0.107235 0.118172 0.000429 1.042021 0.001
|
| 56 |
+
H H10 1 0.15688708 0.09818881 0.40271575 1 0.112624 0.000479 0.985103 0.001 0.118071 0.000359 1.0553 0.001 0.120417 0.000254 1.0542 0.0 0.132608 0.000997 0.115565 0.116187 0.000439 1.05639 0.001
|
| 57 |
+
H H11 1 0.84311356 0.40181133 0.90271689 1 0.11261 0.000478 0.985097 0.001 0.118059 0.000359 1.055285 0.001 0.120402 0.000254 1.054194 0.0 0.132596 0.000997 0.115557 0.116159 0.000439 1.056392 0.001
|
| 58 |
+
H H12 1 0.84311089 0.90181272 0.59728311 1 0.112618 0.000479 0.98506 0.001 0.118065 0.000359 1.055261 0.001 0.120411 0.000254 1.05416 0.0 0.132707 0.000997 0.115562 0.116165 0.000439 1.056369 0.001
|
| 59 |
+
H H13 1 0.15688651 0.59818645 0.09728368 1 0.112594 0.000479 0.985067 0.001 0.118037 0.000359 1.05527 0.001 0.120384 0.000254 1.054165 0.0 0.132641 0.000997 0.115563 0.11613 0.000439 1.056385 0.001
|
| 60 |
+
H H14 1 0.83479498 0.07604256 0.36116208 1 0.075513 0.000209 0.939272 0.0 0.09104 0.000134 1.001081 0.0 0.091284 8e-05 1.00245 0.0 0.068904 0.000397 0.1063 0.090817 0.000186 1.000351 0.0
|
| 61 |
+
H H15 1 0.16520239 0.42395633 0.86116208 1 0.075549 0.000209 0.939277 0.0 0.091044 0.000134 1.00111 0.0 0.091284 8e-05 1.002477 0.0 0.068915 0.000396 0.106304 0.090822 0.000185 1.000378 0.0
|
| 62 |
+
H H16 1 0.16520175 0.92395647 0.63883792 1 0.075526 0.00021 0.939288 0.0 0.09105 0.000134 1.001097 0.0 0.09129 8e-05 1.002464 0.0 0.068925 0.000396 0.106303 0.090827 0.000186 1.000364 0.0
|
| 63 |
+
H H17 1 0.83479760 0.57604395 0.13883792 1 0.075557 0.000209 0.939255 0.0 0.091053 0.000134 1.001089 0.0 0.091295 8e-05 1.002459 0.0 0.068922 0.000396 0.106305 0.090831 0.000185 1.000356 0.0
|
| 64 |
+
H H18 1 0.66547691 0.96924813 0.43385687 1 0.083575 -0.000151 0.943124 0.0 0.094345 -7.4e-05 1.012293 0.0 0.094736 -6e-05 1.012322 0.0 0.108996 -0.000101 0.103691 0.093934 -7.5e-05 1.012458 0.0
|
| 65 |
+
H H19 1 0.33452182 0.53075105 0.93385687 1 0.083584 -0.000151 0.943131 0.0 0.094341 -7.4e-05 1.012293 0.0 0.09473 -6e-05 1.012321 0.0 0.109025 -0.000101 0.103694 0.093929 -7.4e-05 1.01246 0.0
|
| 66 |
+
H H20 1 0.33451991 0.03074840 0.56614256 1 0.083581 -0.000149 0.943129 0.0 0.094354 -7.4e-05 1.012288 0.0 0.094744 -6e-05 1.012314 0.0 0.109014 -0.000102 0.103697 0.093942 -7.5e-05 1.012454 0.0
|
| 67 |
+
H H21 1 0.66548020 0.46924799 0.06614313 1 0.083588 -0.000151 0.943138 0.0 0.094344 -7.4e-05 1.012304 0.0 0.094736 -6e-05 1.012334 0.0 0.109031 -0.000101 0.103698 0.093933 -7.4e-05 1.01247 0.0
|
| 68 |
+
H H22 1 0.49879791 0.72460642 0.35448886 1 0.071469 -8.2e-05 0.946754 0.0 0.087353 -3.1e-05 1.012893 0.0 0.087753 -3.8e-05 1.013894 0.0 0.02654 7e-06 0.090398 0.086869 -2e-05 1.012482 0.0
|
| 69 |
+
H H23 1 0.50120082 0.77539275 0.85448886 1 0.07147 -8.2e-05 0.946748 0.0 0.087358 -3.1e-05 1.012891 0.0 0.087759 -3.8e-05 1.013893 0.0 0.026545 7e-06 0.090405 0.086874 -2e-05 1.012477 0.0
|
| 70 |
+
H H24 1 0.50120279 0.27539261 0.64551001 1 0.0715 -8.2e-05 0.946739 0.0 0.087398 -3.1e-05 1.012864 0.0 0.087799 -3.8e-05 1.013864 0.0 0.026527 7e-06 0.090423 0.086913 -2e-05 1.012455 0.0
|
| 71 |
+
H H25 1 0.49879723 0.22460628 0.14551057 1 0.071505 -8.1e-05 0.946743 0.0 0.087402 -3.1e-05 1.01287 0.0 0.087803 -3.8e-05 1.01387 0.0 0.026527 7e-06 0.090414 0.086917 -2e-05 1.01246 0.0
|
| 72 |
+
H H26 1 0.68347604 0.79922217 0.28441837 1 0.056926 6e-06 0.962231 0.0 0.07667 -0.0 1.025892 0.0 0.076936 3e-06 1.026998 0.0 0.020537 2e-06 0.088681 0.076361 -5e-06 1.025359 0.0
|
| 73 |
+
H H27 1 0.31652462 0.70077825 0.78441893 1 0.056908 6e-06 0.962284 0.0 0.076683 -0.0 1.025905 0.0 0.076949 3e-06 1.027014 0.0 0.02052 2e-06 0.088686 0.076356 -5e-06 1.025393 0.0
|
| 74 |
+
H H28 1 0.31652730 0.20077686 0.71557993 1 0.056895 6e-06 0.962305 0.0 0.076634 -0.0 1.025989 0.0 0.076899 3e-06 1.027097 0.0 0.020492 3e-06 0.088649 0.076321 -5e-06 1.025462 0.0
|
| 75 |
+
H H29 1 0.68347342 0.29922078 0.21558050 1 0.056919 6e-06 0.962268 0.0 0.07667 -0.0 1.025926 0.0 0.076935 3e-06 1.027034 0.0 0.020574 2e-06 0.088674 0.076353 -5e-06 1.025404 0.0
|
| 76 |
+
H H30 1 0.40587831 0.95918790 0.32525405 1 0.075147 4e-06 0.951314 0.0 0.092605 2e-06 1.01458 0.0 0.093042 6e-06 1.015968 0.0 0.058042 0.0 0.092762 0.092117 -0.0 1.013846 0.0
|
| 77 |
+
H H31 1 0.59412103 0.54081252 0.82525405 1 0.075158 4e-06 0.951311 0.0 0.092616 1e-06 1.014574 0.0 0.093052 6e-06 1.015962 0.0 0.058053 0.0 0.092759 0.092128 -0.0 1.013841 0.0
|
| 78 |
+
H H32 1 0.59412106 0.04081113 0.67474595 1 0.075133 3e-06 0.951343 0.0 0.092594 1e-06 1.014607 0.0 0.093028 6e-06 1.015995 0.0 0.058036 0.0 0.092781 0.092105 -0.0 1.013874 0.0
|
| 79 |
+
H H33 1 0.40587764 0.45918776 0.17474595 1 0.075149 3e-06 0.951309 0.0 0.092604 2e-06 1.014571 0.0 0.09304 6e-06 1.015958 0.0 0.058041 0.0 0.092756 0.092115 -0.0 1.013837 0.0
|
| 80 |
+
H H34 1 0.59137555 0.03575913 0.25551074 1 0.065644 4e-06 0.94252 0.0 0.084439 4e-06 1.003746 0.0 0.084874 5e-06 1.004701 0.0 0.036865 4e-06 0.089417 0.083915 2e-06 1.003596 0.0
|
| 81 |
+
H H35 1 0.40862376 0.46424101 0.75551074 1 0.065652 4e-06 0.942513 0.0 0.084446 4e-06 1.003734 0.0 0.08488 4e-06 1.00469 0.0 0.036855 4e-06 0.089418 0.083922 2e-06 1.003585 0.0
|
| 82 |
+
H H36 1 0.40862514 0.96423990 0.74448869 1 0.065662 3e-06 0.942492 0.0 0.084457 4e-06 1.003711 0.0 0.08489 5e-06 1.004668 0.0 0.036853 4e-06 0.089435 0.083934 2e-06 1.003561 0.0
|
| 83 |
+
H H37 1 0.59137623 0.53575928 0.24448869 1 0.065661 4e-06 0.942511 0.0 0.084451 4e-06 1.003734 0.0 0.084885 4e-06 1.004689 0.0 0.036861 4e-06 0.089422 0.083927 2e-06 1.003586 0.0
|
| 84 |
+
H H38 1 0.43738778 0.77637063 0.18019904 1 0.080624 -1.6e-05 0.951987 0.0 0.092763 1.2e-05 1.01933 0.0 0.094227 1.3e-05 1.018048 0.0 0.12401 1e-05 0.101414 0.091527 1.3e-05 1.020459 0.0
|
| 85 |
+
H H39 1 0.56261086 0.72363104 0.68019961 1 0.080621 -1.8e-05 0.95198 0.0 0.092776 1.2e-05 1.019297 0.0 0.094238 1.3e-05 1.018014 0.0 0.124007 1e-05 0.101427 0.09154 1.3e-05 1.020427 0.0
|
| 86 |
+
H H40 1 0.56261159 0.22362840 0.81980039 1 0.080626 -1.6e-05 0.952038 0.0 0.09278 1.2e-05 1.019343 0.0 0.094242 1.3e-05 1.018061 0.0 0.124026 1e-05 0.101436 0.091548 1.3e-05 1.020465 0.0
|
| 87 |
+
H H41 1 0.43738905 0.27637174 0.31980096 1 0.080587 -1.8e-05 0.952024 0.0 0.092743 1.2e-05 1.019349 0.0 0.094209 1.3e-05 1.018067 0.0 0.124011 1e-05 0.101411 0.091507 1.3e-05 1.020478 0.0
|
| 88 |
+
H H42 1 0.26495495 0.67885209 0.25388675 1 0.069804 0.000117 0.94617 0.0 0.083148 7.7e-05 1.012621 0.0 0.083448 4.6e-05 1.014011 0.0 0.0759 0.000213 0.103292 0.082683 9.8e-05 1.012249 0.0
|
| 89 |
+
H H43 1 0.73504509 0.82114708 0.75388675 1 0.069813 0.000116 0.946182 0.0 0.083148 7.7e-05 1.012632 0.0 0.083447 4.6e-05 1.01402 0.0 0.075905 0.000213 0.103295 0.082685 9.8e-05 1.012259 0.0
|
| 90 |
+
H H44 1 0.73504636 0.32114819 0.74611325 1 0.069804 0.000116 0.946193 0.0 0.083134 7.6e-05 1.012653 0.0 0.083433 4.6e-05 1.014042 0.0 0.075946 0.000213 0.103303 0.08267 9.8e-05 1.012283 0.0
|
| 91 |
+
H H45 1 0.26495428 0.17885195 0.24611439 1 0.069779 0.000116 0.946165 0.0 0.083123 7.7e-05 1.012626 0.0 0.083426 4.6e-05 1.014017 0.0 0.075906 0.000213 0.103282 0.082659 9.8e-05 1.012254 0.0
|
| 92 |
+
H H46 1 0.01543841 0.82131340 0.28187813 1 0.114517 0.000504 0.985111 0.001 0.120593 0.000429 1.052271 0.001 0.12294 0.000315 1.051976 0.0 0.135874 0.00112 0.118561 0.118741 0.000532 1.052917 0.001
|
| 93 |
+
H H47 1 0.98455767 0.67868577 0.78187927 1 0.114531 0.000504 0.985106 0.001 0.120625 0.000429 1.052241 0.001 0.122969 0.000314 1.051949 0.0 0.135744 0.00112 0.118563 0.118772 0.000532 1.052887 0.001
|
| 94 |
+
H H48 1 0.98456026 0.17868688 0.71812073 1 0.114535 0.000505 0.985087 0.001 0.120624 0.000429 1.05223 0.001 0.122984 0.000314 1.051919 0.0 0.135858 0.00112 0.118566 0.118771 0.000532 1.052876 0.001
|
| 95 |
+
H H49 1 0.01543967 0.32131451 0.21812243 1 0.114494 0.000504 0.985144 0.001 0.120581 0.000429 1.052289 0.001 0.122914 0.000315 1.052009 0.0 0.135872 0.00112 0.118571 0.118728 0.000532 1.052935 0.001
|
| 96 |
+
H H50 1 0.82962408 0.92612608 0.16820338 1 0.108144 8.8e-05 0.966936 0.0 0.114573 0.000271 1.031463 0.001 0.116688 0.000175 1.030254 0.0 0.102988 0.00095 0.111027 0.112893 0.000373 1.032563 0.001
|
| 97 |
+
H H51 1 0.17037402 0.57387184 0.66820451 1 0.108139 8.9e-05 0.966927 0.0 0.114572 0.000271 1.031454 0.001 0.116685 0.000175 1.030246 0.0 0.103004 0.00095 0.11105 0.112892 0.000374 1.032552 0.001
|
| 98 |
+
H H52 1 0.17037661 0.07387295 0.83179492 1 0.108133 8.8e-05 0.966928 0.0 0.114565 0.000271 1.031452 0.001 0.116681 0.000175 1.03024 0.0 0.102972 0.00095 0.111043 0.112885 0.000373 1.032552 0.001
|
| 99 |
+
H H53 1 0.82962667 0.42612719 0.33179662 1 0.108174 8.8e-05 0.966913 0.0 0.114605 0.000271 1.031435 0.001 0.11672 0.000175 1.030225 0.0 0.103001 0.00095 0.11104 0.112925 0.000373 1.032534 0.001
|
| 100 |
+
H H54 1 0.34179757 0.91444021 0.07818310 1 0.101809 3.6e-05 0.98892 0.0 0.103396 9.5e-05 1.064269 0.0 0.106257 4.3e-05 1.060044 0.0 0.197736 0.000443 0.117866 0.101071 9e-05 1.067565 0.0
|
| 101 |
+
H H55 1 0.65820177 0.58556021 0.57818310 1 0.101816 3.7e-05 0.988932 0.001 0.103399 9.4e-05 1.064279 0.0 0.10626 4.3e-05 1.060051 0.0 0.197735 0.000443 0.117864 0.101074 9e-05 1.067576 0.0
|
| 102 |
+
H H56 1 0.65820506 0.08556007 0.92181633 1 0.101848 3.6e-05 0.988938 0.0 0.103423 9.4e-05 1.064289 0.0 0.106285 4.3e-05 1.060058 0.0 0.197771 0.000443 0.117876 0.101096 9e-05 1.067587 0.0
|
| 103 |
+
H H57 1 0.34179883 0.41444132 0.42181747 1 0.101798 3.6e-05 0.988935 0.0 0.103381 9.4e-05 1.064282 0.0 0.106242 4.3e-05 1.060056 0.0 0.197726 0.000443 0.11786 0.101056 9e-05 1.067579 0.0
|
| 104 |
+
C C58 1 0.82737245 0.72269817 0.43485830 1 0.15022 -0.009515 3.635087 -0.005 0.094888 -0.002287 3.902857 0.0 0.109473 -0.003776 3.916796 -0.002 0.942554 -0.001008 0.132742 0.085496 -0.001292 3.893641 0.0
|
| 105 |
+
C C59 1 0.17262821 0.77730225 0.93485830 1 0.150203 -0.009537 3.635012 -0.005 0.094889 -0.002286 3.902793 0.0 0.109474 -0.00378 3.916733 -0.002 0.942834 -0.001008 0.132741 0.085494 -0.001292 3.893578 0.0
|
| 106 |
+
C C60 1 0.17262948 0.27730336 0.56514226 1 0.150197 -0.009535 3.635063 -0.005 0.094878 -0.002287 3.902849 0.0 0.109464 -0.003778 3.916787 -0.002 0.94281 -0.001008 0.132724 0.085483 -0.001292 3.893634 0.0
|
| 107 |
+
C C61 1 0.82737054 0.22269553 0.06514170 1 0.150113 -0.009526 3.635015 -0.005 0.094829 -0.002286 3.902782 0.0 0.109411 -0.00378 3.91672 -0.002 0.942816 -0.001008 0.132727 0.085443 -0.001292 3.893575 0.0
|
| 108 |
+
C C62 1 0.14561953 0.85374372 0.44276074 1 -0.006715 -0.002716 3.729065 -0.001 -0.038462 -0.000411 4.002502 0.0 -0.034559 -0.00149 4.021109 -0.001 0.348614 0.000867 -0.00877 -0.040832 0.000349 3.989978 0.001
|
| 109 |
+
C C63 1 0.85438245 0.64625670 0.94276017 1 -0.006802 -0.002752 3.729108 -0.001 -0.038545 -0.000412 4.002568 0.0 -0.034643 -0.001492 4.021172 -0.001 0.348842 0.000866 -0.008802 -0.040912 0.000348 3.990036 0.001
|
| 110 |
+
C C64 1 0.85438240 0.14625781 0.55724040 1 -0.006776 -0.002721 3.729095 -0.001 -0.038531 -0.000412 4.002547 0.0 -0.034628 -0.001491 4.021149 -0.001 0.348935 0.000867 -0.008809 -0.040894 0.000349 3.990008 0.001
|
| 111 |
+
C C65 1 0.14561692 0.35374233 0.05723983 1 -0.006794 -0.002737 3.729112 -0.001 -0.038546 -0.000411 4.002568 0.0 -0.034648 -0.001493 4.021171 -0.001 0.348982 0.000867 -0.008801 -0.040909 0.000348 3.990025 0.001
|
| 112 |
+
C C66 1 0.07953237 0.96671462 0.41607412 1 -0.067066 0.004658 3.682106 0.005 -0.109941 0.00225 3.948123 0.003 -0.107745 0.001906 3.965324 0.002 0.331377 0.003993 -0.004612 -0.111102 0.002538 3.93636 0.003
|
| 113 |
+
C C67 1 0.92046697 0.53328580 0.91607525 1 -0.067033 0.004685 3.682195 0.005 -0.109902 0.00225 3.948193 0.003 -0.107705 0.001908 3.965393 0.002 0.331147 0.003992 -0.004598 -0.111051 0.002538 3.936443 0.003
|
| 114 |
+
C C68 1 0.92046886 0.03328816 0.58392532 1 -0.067094 0.004661 3.6822 0.005 -0.109962 0.002251 3.948187 0.003 -0.107765 0.001907 3.965391 0.002 0.33095 0.003992 -0.004638 -0.11111 0.002538 3.936437 0.003
|
| 115 |
+
C C69 1 0.07953178 0.46671198 0.08392588 1 -0.067009 0.004673 3.68211 0.005 -0.109854 0.00225 3.948081 0.003 -0.107656 0.001908 3.965277 0.002 0.331007 0.003992 -0.004562 -0.110995 0.002538 3.936339 0.003
|
| 116 |
+
C C70 1 0.74503959 0.95206884 0.38489665 1 0.003593 0.001102 3.612077 0.001 -0.056064 0.000808 3.863317 0.001 -0.052046 0.000605 3.875219 0.001 0.27474 0.001375 -0.05502 -0.058825 0.000967 3.85535 0.001
|
| 117 |
+
C C71 1 0.25495852 0.54792909 0.88489608 1 0.003521 0.001102 3.61209 0.001 -0.056073 0.000807 3.863294 0.001 -0.052037 0.000605 3.875176 0.001 0.274686 0.001375 -0.055023 -0.058832 0.000967 3.855325 0.001
|
| 118 |
+
C C72 1 0.25495846 0.04793020 0.61510335 1 0.00352 0.001093 3.612104 0.001 -0.056114 0.000808 3.863311 0.001 -0.05208 0.000605 3.875193 0.001 0.274697 0.001375 -0.055023 -0.058871 0.000967 3.855338 0.001
|
| 119 |
+
C C73 1 0.74504086 0.45206994 0.11510392 1 0.003479 0.001101 3.612094 0.001 -0.056103 0.000808 3.863278 0.001 -0.052087 0.000605 3.875182 0.001 0.274681 0.001375 -0.055025 -0.058861 0.000967 3.855308 0.001
|
| 120 |
+
C C74 1 0.60273365 0.83869152 0.32601067 1 -0.122001 -0.000148 3.682919 0.0 -0.162938 -5.4e-05 3.941505 0.0 -0.164296 -8.1e-05 3.955354 0.0 -0.007722 1.4e-05 -0.163404 -0.161517 -1.5e-05 3.931753 0.0
|
| 121 |
+
C C75 1 0.39726436 0.66130890 0.82601124 1 -0.121937 -0.000148 3.682908 0.0 -0.162924 -5.3e-05 3.9415 0.0 -0.164289 -8.2e-05 3.955348 0.0 -0.007712 1.5e-05 -0.163402 -0.161492 -1.4e-05 3.931751 0.0
|
| 122 |
+
C C76 1 0.39726766 0.16130876 0.67398820 1 -0.121944 -0.000143 3.6829 0.0 -0.162914 -5.4e-05 3.941496 0.0 -0.164275 -8.1e-05 3.955334 0.0 -0.007698 1.5e-05 -0.163386 -0.161491 -1.4e-05 3.931745 0.0
|
| 123 |
+
C C77 1 0.60273298 0.33869138 0.17398820 1 -0.121996 -0.000151 3.682973 0.0 -0.162978 -5.2e-05 3.941565 0.0 -0.164334 -8.3e-05 3.955408 0.0 -0.007759 1.5e-05 -0.163403 -0.161552 -1.4e-05 3.931816 0.0
|
| 124 |
+
C C78 1 0.48979430 0.92148800 0.28447346 1 -0.117714 4e-06 3.666992 0.0 -0.157629 2.9e-05 3.922977 0.0 -0.159 1e-06 3.936721 0.0 -0.049476 9.8e-05 -0.164684 -0.156391 6.4e-05 3.91348 0.0
|
| 125 |
+
C C79 1 0.51020442 0.57851117 0.78447290 1 -0.117761 2e-06 3.666955 0.0 -0.157666 2.9e-05 3.922907 0.0 -0.15904 1e-06 3.936659 0.0 -0.049453 9.7e-05 -0.164692 -0.156427 6.4e-05 3.913407 0.0
|
| 126 |
+
C C80 1 0.51020577 0.07850978 0.71552710 1 -0.117736 7e-06 3.666925 0.0 -0.157652 2.9e-05 3.922892 0.0 -0.159025 2e-06 3.936639 0.0 -0.049431 9.7e-05 -0.164733 -0.156415 6.3e-05 3.913396 0.0
|
| 127 |
+
C C81 1 0.48979557 0.42148911 0.21552654 1 -0.117784 2e-06 3.666987 0.0 -0.15767 2.8e-05 3.92295 0.0 -0.159039 2e-06 3.936699 0.0 -0.049451 9.7e-05 -0.164696 -0.156432 6.4e-05 3.913452 0.0
|
| 128 |
+
C C82 1 0.35359544 0.79926719 0.22642079 1 -0.005923 0.001017 3.622519 0.001 -0.064904 0.000768 3.876701 0.001 -0.061134 0.000576 3.888124 0.001 0.233445 0.001305 -0.058207 -0.067241 0.000934 3.869082 0.001
|
| 129 |
+
C C83 1 0.64640593 0.70073199 0.72642022 1 -0.005993 0.001024 3.622616 0.001 -0.064954 0.000767 3.876745 0.001 -0.061175 0.000577 3.888152 0.001 0.23328 0.001305 -0.058243 -0.067291 0.000934 3.869124 0.001
|
| 130 |
+
C C84 1 0.64640790 0.20073185 0.77357978 1 -0.006 0.001019 3.622597 0.001 -0.064957 0.000768 3.876717 0.001 -0.061179 0.000576 3.888122 0.001 0.233289 0.001305 -0.058288 -0.067295 0.000934 3.869099 0.001
|
| 131 |
+
C C85 1 0.35359609 0.29926704 0.27357921 1 -0.00581 0.001023 3.622443 0.001 -0.064807 0.000768 3.876632 0.001 -0.061046 0.000576 3.888064 0.001 0.233272 0.001305 -0.058172 -0.067145 0.000934 3.869013 0.001
|
| 132 |
+
C C86 1 0.05281921 0.85756148 0.22320119 1 -0.089216 0.004034 3.696083 0.004 -0.127313 0.002052 3.957123 0.002 -0.125456 0.001759 3.973549 0.002 0.266798 0.003906 -0.008855 -0.128502 0.002479 3.946595 0.003
|
| 133 |
+
C C87 1 0.94718146 0.64243894 0.72320119 1 -0.089269 0.004039 3.696128 0.004 -0.127392 0.002052 3.957183 0.002 -0.125532 0.001759 3.973606 0.002 0.266906 0.003906 -0.008865 -0.128579 0.002479 3.946653 0.003
|
| 134 |
+
C C88 1 0.94718404 0.14244005 0.77679881 1 -0.089278 0.004032 3.696115 0.004 -0.127396 0.002053 3.957169 0.002 -0.12555 0.00176 3.973583 0.002 0.26676 0.003906 -0.008866 -0.128584 0.002479 3.946641 0.003
|
| 135 |
+
C C89 1 0.05281986 0.35756134 0.27679881 1 -0.089157 0.004031 3.69605 0.004 -0.127258 0.002052 3.957091 0.002 -0.125391 0.001759 3.973522 0.002 0.266807 0.003906 -0.008861 -0.128447 0.002479 3.946562 0.003
|
| 136 |
+
C C90 1 0.96507083 0.91192547 0.16767738 1 -0.005645 -0.002271 3.751541 -0.001 -0.037658 -6.8e-05 4.02571 0.0 -0.033281 -0.001122 4.044071 0.0 0.412286 0.00097 -0.006286 -0.040438 0.000491 4.01348 0.001
|
| 137 |
+
C C91 1 0.03492657 0.58807370 0.66767738 1 -0.005624 -0.002279 3.751508 -0.001 -0.037641 -6.9e-05 4.02569 0.0 -0.033261 -0.001122 4.044049 0.0 0.412327 0.00097 -0.006286 -0.04042 0.000491 4.013458 0.001
|
| 138 |
+
C C92 1 0.03493110 0.08807606 0.83232262 1 -0.005645 -0.002268 3.751548 -0.001 -0.037666 -6.9e-05 4.025727 0.0 -0.033286 -0.001123 4.044091 0.0 0.412328 0.00097 -0.006325 -0.040446 0.000491 4.013496 0.001
|
| 139 |
+
C C93 1 0.96507210 0.41192658 0.33232319 1 -0.005777 -0.002264 3.75146 -0.001 -0.037798 -6.9e-05 4.025667 0.0 -0.033418 -0.001123 4.044023 0.0 0.412306 0.00097 -0.006325 -0.040575 0.000491 4.013434 0.001
|
| 140 |
+
C C94 1 0.22757082 0.90881674 0.11730958 1 0.150839 -0.009875 3.634322 -0.005 0.094577 -0.002787 3.904504 -0.001 0.109428 -0.00419 3.91745 -0.002 0.934599 -0.001076 0.13757 0.085434 -0.001484 3.895916 0.0
|
| 141 |
+
C C95 1 0.77242853 0.59118368 0.61731015 1 0.150781 -0.009904 3.634383 -0.005 0.094537 -0.002785 3.904548 -0.001 0.109392 -0.00419 3.917493 -0.002 0.934579 -0.001075 0.137574 0.085394 -0.001483 3.895962 0.0
|
| 142 |
+
C C96 1 0.77242988 0.09118229 0.88268928 1 0.150784 -0.009884 3.634418 -0.005 0.094554 -0.002784 3.904562 -0.001 0.109409 -0.004191 3.917506 -0.002 0.934594 -0.001076 0.137572 0.085411 -0.001484 3.895975 0.0
|
| 143 |
+
C C97 1 0.22757208 0.40881785 0.38269042 1 0.150824 -0.009878 3.634292 -0.005 0.094592 -0.002784 3.90445 -0.001 0.109445 -0.004192 3.917394 -0.002 0.934576 -0.001075 0.137573 0.085449 -0.001483 3.895865 0.0
|
| 144 |
+
N N98 1 0.98679110 0.70275654 0.45419462 1 -0.338399 0.078697 3.34806 0.105 -0.294898 0.053769 3.656669 0.075 -0.325816 0.043826 3.680484 0.065 -1.183258 0.092675 -0.375371 -0.275456 0.060251 3.641374 0.081
|
| 145 |
+
N N99 1 0.01320956 0.79724389 0.95419462 1 -0.338322 0.078705 3.347946 0.105 -0.29485 0.053772 3.656577 0.075 -0.325765 0.043828 3.680382 0.065 -1.183369 0.092675 -0.375346 -0.275411 0.060251 3.641279 0.081
|
| 146 |
+
N N100 1 0.01321145 0.29724625 0.54580595 1 -0.338327 0.078702 3.347963 0.105 -0.294856 0.05377 3.656602 0.075 -0.325774 0.043826 3.680415 0.065 -1.18338 0.092675 -0.375325 -0.275413 0.060251 3.64131 0.081
|
| 147 |
+
N N101 1 0.98678981 0.20275515 0.04580538 1 -0.338329 0.078701 3.348008 0.105 -0.294874 0.053772 3.656654 0.075 -0.325787 0.043828 3.68046 0.065 -1.183383 0.092676 -0.375343 -0.275434 0.060251 3.641353 0.081
|
| 148 |
+
N N102 1 0.87875556 0.88227750 0.41112203 1 -0.069939 0.001281 3.577149 0.003 0.026611 0.001141 3.789335 0.002 0.011781 0.000676 3.815715 0.001 -1.268659 0.002937 -0.246258 0.036202 0.001456 3.771521 0.002
|
| 149 |
+
N N103 1 0.12124378 0.61772292 0.91112260 1 -0.069938 0.00128 3.577125 0.003 0.026592 0.001141 3.789308 0.002 0.011756 0.000677 3.815687 0.001 -1.268882 0.002937 -0.246275 0.036185 0.001456 3.771491 0.002
|
| 150 |
+
N N104 1 0.12124505 0.11772403 0.58887740 1 -0.069896 0.001288 3.577151 0.003 0.02665 0.001141 3.789314 0.002 0.011813 0.000677 3.815697 0.001 -1.268908 0.002937 -0.246226 0.036243 0.001457 3.771496 0.002
|
| 151 |
+
N N105 1 0.87875559 0.38227611 0.08887740 1 -0.069847 0.00128 3.57707 0.003 0.026658 0.001141 3.789263 0.002 0.011835 0.000677 3.815632 0.001 -1.268874 0.002937 -0.24629 0.036249 0.001457 3.771444 0.002
|
| 152 |
+
N N106 1 0.21832637 0.85633849 0.19042812 1 -0.067596 0.001362 3.570528 0.002 0.028563 0.001174 3.785707 0.002 0.013993 0.000723 3.811207 0.001 -1.223196 0.002996 -0.248524 0.038073 0.001546 3.768316 0.002
|
| 153 |
+
N N107 1 0.78167430 0.64366193 0.69042812 1 -0.067498 0.001367 3.570548 0.002 0.028645 0.001173 3.785713 0.002 0.014073 0.000724 3.811208 0.001 -1.223038 0.002996 -0.248505 0.038154 0.001545 3.768322 0.002
|
| 154 |
+
N N108 1 0.78167627 0.14366179 0.80957188 1 -0.067488 0.001364 3.570499 0.002 0.028664 0.001172 3.785641 0.002 0.01409 0.000724 3.811141 0.001 -1.223034 0.002996 -0.248447 0.038173 0.001545 3.768252 0.002
|
| 155 |
+
N N109 1 0.21832569 0.35633835 0.30957244 1 -0.067627 0.001362 3.570471 0.002 0.028522 0.001173 3.785665 0.002 0.013956 0.000724 3.811162 0.001 -1.223001 0.002996 -0.248532 0.038032 0.001545 3.768276 0.002
|
| 156 |
+
N N110 1 0.07517826 0.94234874 0.10226871 1 -0.329698 0.07604 3.337448 0.102 -0.288452 0.053643 3.647942 0.075 -0.319032 0.043696 3.670774 0.065 -1.187394 0.091812 -0.369323 -0.269362 0.059981 3.633189 0.08
|
| 157 |
+
N N111 1 0.92481852 0.55764918 0.60226871 1 -0.329629 0.076049 3.337421 0.102 -0.288395 0.053641 3.647916 0.075 -0.318984 0.043694 3.67076 0.065 -1.187413 0.091809 -0.369317 -0.269302 0.059979 3.63317 0.08
|
| 158 |
+
N N112 1 0.92482243 0.05765029 0.89773129 1 -0.329634 0.076042 3.337446 0.102 -0.28839 0.053642 3.647919 0.075 -0.318977 0.043695 3.670756 0.065 -1.187436 0.091811 -0.369301 -0.2693 0.05998 3.633167 0.08
|
| 159 |
+
N N113 1 0.07518015 0.44235110 0.39773186 1 -0.329597 0.07604 3.337289 0.102 -0.288375 0.05364 3.647787 0.075 -0.318959 0.043695 3.67063 0.065 -1.187413 0.091811 -0.369299 -0.269282 0.05998 3.633039 0.08
|
| 160 |
+
Cl Cl114 1 0.41892157 0.69708179 0.54044034 1 -0.704305 -0.000955 0.596702 0.001 -0.653978 -0.002176 0.803346 0.0 -0.666406 -0.002464 0.785273 -0.001 -0.77596 -0.000996 -0.398771 -0.644055 -0.001612 0.816187 0.0
|
| 161 |
+
Cl Cl115 1 0.58107777 0.80291863 0.04044034 1 -0.704318 -0.000957 0.596712 0.001 -0.653982 -0.002176 0.80335 0.0 -0.666414 -0.002463 0.785281 -0.001 -0.775964 -0.000996 -0.398773 -0.64406 -0.001611 0.816186 0.0
|
| 162 |
+
Cl Cl116 1 0.58107834 0.30292099 0.45956023 1 -0.704312 -0.000955 0.596714 0.001 -0.653979 -0.002177 0.803352 0.0 -0.666426 -0.002464 0.785313 -0.001 -0.775964 -0.000996 -0.398775 -0.644057 -0.001612 0.816194 0.0
|
| 163 |
+
Cl Cl117 1 0.41892354 0.19708165 0.95956023 1 -0.704318 -0.000956 0.596706 0.001 -0.653988 -0.002175 0.80335 0.0 -0.666416 -0.002463 0.785281 -0.001 -0.775968 -0.000996 -0.398771 -0.644069 -0.001611 0.816189 0.0
|
qmof_database/relaxed_structures/qmof-106adc0.cif
ADDED
|
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Zn2H4C9O7
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 11.50127106
|
| 5 |
+
_cell_length_b 16.48050393
|
| 6 |
+
_cell_length_c 16.48052893
|
| 7 |
+
_cell_angle_alpha 90.00005392
|
| 8 |
+
_cell_angle_beta 89.99981213
|
| 9 |
+
_cell_angle_gamma 89.99999212
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Zn2H4C9O7
|
| 12 |
+
_chemical_formula_sum 'Zn16 H32 C72 O56'
|
| 13 |
+
_cell_volume 3123.83058094
|
| 14 |
+
_cell_formula_units_Z 8
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Zn Zn0 1 0.13915855 0.37663610 0.35788234 1 1.323227 0 0.687024 0.969063 0 2.267298 0
|
| 35 |
+
Zn Zn1 1 0.13915787 0.62336412 0.64211726 1 1.323208 0 0.68699 0.968995 0 2.267382 0
|
| 36 |
+
Zn Zn2 1 0.13915761 0.64211585 0.37663550 1 1.3232 0 0.687006 0.96902 0 2.267395 0
|
| 37 |
+
Zn Zn3 1 0.13915707 0.35788497 0.62336349 1 1.323161 0 0.68703 0.969029 0 2.267429 0
|
| 38 |
+
Zn Zn4 1 0.36084422 0.12336312 0.85788533 1 1.32332 0 0.687015 0.969015 0 2.267429 0
|
| 39 |
+
Zn Zn5 1 0.36084232 0.87663586 0.14211193 1 1.323349 0 0.687037 0.969058 0 2.267407 0
|
| 40 |
+
Zn Zn6 1 0.36083976 0.85788193 0.87663568 1 1.323219 0 0.687016 0.96903 0 2.267305 0
|
| 41 |
+
Zn Zn7 1 0.36084330 0.14211948 0.12336280 1 1.323214 0 0.687026 0.969048 0 2.267297 0
|
| 42 |
+
Zn Zn8 1 0.86083984 0.62336409 0.64211338 1 1.32319 0 0.68701 0.969034 0 2.267372 0
|
| 43 |
+
Zn Zn9 1 0.86084226 0.37663606 0.35788513 1 1.323163 0 0.687013 0.969011 0 2.267422 0
|
| 44 |
+
Zn Zn10 1 0.86084426 0.35788251 0.62336386 1 1.32319 0 0.687019 0.969032 0 2.267393 0
|
| 45 |
+
Zn Zn11 1 0.86084132 0.64211885 0.37663769 1 1.32317 0 0.687028 0.969022 0 2.267357 0
|
| 46 |
+
Zn Zn12 1 0.63915677 0.87663706 0.14211768 1 1.323168 0 0.687002 0.968954 0 2.267445 0
|
| 47 |
+
Zn Zn13 1 0.63915955 0.12336492 0.85788440 1 1.323207 0 0.687028 0.969027 0 2.267372 0
|
| 48 |
+
Zn Zn14 1 0.63916036 0.14211340 0.12336429 1 1.32318 0 0.686999 0.968975 0 2.267508 0
|
| 49 |
+
Zn Zn15 1 0.63915683 0.85788434 0.87663535 1 1.323375 0 0.686996 0.968972 0 2.267482 0
|
| 50 |
+
H H16 1 0.18640143 0.15543346 0.24453812 1 0.132613 0 0.114201 0.11975 0 1.016386 0
|
| 51 |
+
H H17 1 0.18640541 0.84456857 0.75546137 1 0.132851 0 0.114175 0.119688 0 1.016415 0
|
| 52 |
+
H H18 1 0.18640245 0.75545937 0.15543508 1 0.132894 0 0.114169 0.11971 0 1.016336 0
|
| 53 |
+
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| 130 |
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| 132 |
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| 133 |
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| 135 |
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| 136 |
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| 138 |
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| 139 |
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| 140 |
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| 141 |
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| 142 |
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| 143 |
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| 144 |
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| 145 |
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| 146 |
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| 147 |
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| 148 |
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| 150 |
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| 151 |
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| 152 |
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| 153 |
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| 154 |
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| 155 |
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| 156 |
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| 160 |
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| 163 |
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| 164 |
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| 165 |
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| 196 |
+
O O162 1 0.59886807 0.20941236 0.21847904 1 -1.174779 0 -0.310342 -0.546739 0 2.342815 0
|
| 197 |
+
O O163 1 0.81146488 0.31958506 0.46075565 1 -1.194309 0 -0.321564 -0.572069 0 2.363296 0
|
| 198 |
+
O O164 1 0.71443359 0.31661737 0.57757119 1 -1.148348 0 -0.306233 -0.530676 0 2.31407 0
|
| 199 |
+
O O165 1 0.59885977 0.79058357 0.78152434 1 -1.174788 0 -0.310344 -0.546766 0 2.342845 0
|
| 200 |
+
O O166 1 0.81146553 0.68041691 0.53924420 1 -1.194354 0 -0.321565 -0.572049 0 2.36336 0
|
| 201 |
+
O O167 1 0.71443218 0.68338643 0.42243010 1 -1.148412 0 -0.306202 -0.530659 0 2.314087 0
|
| 202 |
+
O O168 1 0.99999981 0.42646829 0.40359409 1 -1.220137 0 -0.567654 -0.851256 0 2.218684 0
|
| 203 |
+
O O169 1 0.99999935 0.57353306 0.59640593 1 -1.220163 0 -0.567678 -0.85129 0 2.218656 0
|
| 204 |
+
O O170 1 0.99999887 0.59640667 0.42646843 1 -1.22013 0 -0.567631 -0.851234 0 2.218654 0
|
| 205 |
+
O O171 1 0.00000125 0.40359412 0.57353093 1 -1.220288 0 -0.567648 -0.851262 0 2.218729 0
|
| 206 |
+
O O172 1 0.50000092 0.07353153 0.90359484 1 -1.220143 0 -0.567657 -0.851232 0 2.218708 0
|
| 207 |
+
O O173 1 0.50000095 0.92646805 0.09640513 1 -1.220154 0 -0.56766 -0.851245 0 2.218717 0
|
| 208 |
+
O O174 1 0.49999818 0.90359293 0.92646707 1 -1.220143 0 -0.567668 -0.851281 0 2.218654 0
|
| 209 |
+
O O175 1 0.50000108 0.09640726 0.07353229 1 -1.220286 0 -0.567638 -0.851237 0 2.218646 0
|
qmof_database/relaxed_structures/qmof-1a63b73.cif
ADDED
|
@@ -0,0 +1,193 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_EuH11C18N3O7
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.32506605
|
| 5 |
+
_cell_length_b 12.04950862
|
| 6 |
+
_cell_length_c 19.17054983
|
| 7 |
+
_cell_angle_alpha 82.78790228
|
| 8 |
+
_cell_angle_beta 90.00248385
|
| 9 |
+
_cell_angle_gamma 90.00313525
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural EuH11C18N3O7
|
| 12 |
+
_chemical_formula_sum 'Eu4 H44 C72 N12 O28'
|
| 13 |
+
_cell_volume 1678.67159117
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Eu Eu0 1 0.74575179 0.44607565 0.47441562 1 2.195152 0 1.491598 2.106551 0 2.090635 0
|
| 35 |
+
Eu Eu1 1 0.74576599 0.55391748 0.02558291 1 2.194823 0 1.491666 2.106537 0 2.090758 0
|
| 36 |
+
Eu Eu2 1 0.25424793 0.55392314 0.52558324 1 2.1951 0 1.491578 2.106585 0 2.090647 0
|
| 37 |
+
Eu Eu3 1 0.25423647 0.44608346 0.97441802 1 2.194844 0 1.491664 2.106536 0 2.090827 0
|
| 38 |
+
H H4 1 0.25853355 0.87572162 0.26469754 1 0.107759 0 0.116827 0.12451 0 0.96988 0
|
| 39 |
+
H H5 1 0.25848790 0.12428730 0.23531481 1 0.107949 0 0.116777 0.124445 0 0.97023 0
|
| 40 |
+
H H6 1 0.74146481 0.12427840 0.73530393 1 0.107845 0 0.116813 0.124472 0 0.969886 0
|
| 41 |
+
H H7 1 0.74151182 0.87571464 0.76468506 1 0.10794 0 0.116769 0.124416 0 0.970207 0
|
| 42 |
+
H H8 1 0.13343253 0.78782297 0.16319543 1 0.108154 0 0.118732 0.088939 0 1.003888 0
|
| 43 |
+
H H9 1 0.13338913 0.21218774 0.33681645 1 0.10762 0 0.118708 0.088911 0 1.003648 0
|
| 44 |
+
H H10 1 0.86656583 0.21217863 0.83680654 1 0.108145 0 0.118738 0.088914 0 1.003926 0
|
| 45 |
+
H H11 1 0.86660787 0.78781346 0.66318290 1 0.107617 0 0.118706 0.088899 0 1.003667 0
|
| 46 |
+
H H12 1 0.41496376 0.75183677 0.36197736 1 0.146162 0 0.118972 0.119999 0 0.990187 0
|
| 47 |
+
H H13 1 0.41493405 0.24816307 0.13802177 1 0.146294 0 0.11893 0.119912 0 0.990095 0
|
| 48 |
+
H H14 1 0.58503733 0.24816418 0.63802357 1 0.146183 0 0.118983 0.119998 0 0.99016 0
|
| 49 |
+
H H15 1 0.58506977 0.75183879 0.86197862 1 0.14632 0 0.118959 0.120011 0 0.990104 0
|
| 50 |
+
H H16 1 0.65728348 0.90889080 0.21242136 1 0.14852 0 0.10834 0.074447 0 1.038405 0
|
| 51 |
+
H H17 1 0.65724341 0.09109402 0.28756697 1 0.14894 0 0.108322 0.07435 0 1.038502 0
|
| 52 |
+
H H18 1 0.34271624 0.09110690 0.78757909 1 0.148515 0 0.108344 0.074416 0 1.038448 0
|
| 53 |
+
H H19 1 0.34275359 0.90890452 0.71243347 1 0.148567 0 0.108337 0.074382 0 1.038509 0
|
| 54 |
+
H H20 1 0.84162979 0.14186194 0.47565994 1 0.13571 0 0.115046 0.092598 0 1.016205 0
|
| 55 |
+
H H21 1 0.84161187 0.85817829 0.02430087 1 0.135442 0 0.115101 0.092743 0 1.01625 0
|
| 56 |
+
H H22 1 0.15837130 0.85813760 0.52433943 1 0.135684 0 0.115061 0.092629 0 1.016228 0
|
| 57 |
+
H H23 1 0.15838785 0.14182308 0.97569743 1 0.135684 0 0.115099 0.092725 0 1.016268 0
|
| 58 |
+
H H24 1 0.91797534 0.60124510 0.29832214 1 0.096286 0 0.113955 0.116545 0 0.988026 0
|
| 59 |
+
H H25 1 0.91798849 0.39876795 0.20167451 1 0.096704 0 0.113929 0.116531 0 0.988054 0
|
| 60 |
+
H H26 1 0.08202439 0.39875461 0.70167618 1 0.096302 0 0.113912 0.116536 0 0.987983 0
|
| 61 |
+
H H27 1 0.08201123 0.60123040 0.79832698 1 0.097004 0 0.113926 0.116509 0 0.988017 0
|
| 62 |
+
H H28 1 0.75972841 0.71353520 0.19630294 1 0.123887 0 0.117312 0.137098 0 0.985134 0
|
| 63 |
+
H H29 1 0.75969628 0.28646395 0.30369142 1 0.123339 0 0.117346 0.137061 0 0.985009 0
|
| 64 |
+
H H30 1 0.24026994 0.28646425 0.80369695 1 0.123761 0 0.117313 0.137099 0 0.98514 0
|
| 65 |
+
H H31 1 0.24030207 0.71353375 0.69630903 1 0.123338 0 0.117323 0.137022 0 0.984989 0
|
| 66 |
+
H H32 1 0.57485815 0.86755050 0.60099737 1 0.08398 0 0.110274 0.110711 0 0.994939 0
|
| 67 |
+
H H33 1 0.57480682 0.13245871 0.89899797 1 0.083406 0 0.110223 0.110684 0 0.994786 0
|
| 68 |
+
H H34 1 0.42514157 0.13244895 0.39900253 1 0.083944 0 0.11027 0.110706 0 0.994958 0
|
| 69 |
+
H H35 1 0.42519291 0.86754407 0.10100188 1 0.083414 0 0.110245 0.11072 0 0.994787 0
|
| 70 |
+
H H36 1 0.68233546 0.06828438 0.58689188 1 0.061873 0 0.106545 0.113044 0 0.993936 0
|
| 71 |
+
H H37 1 0.68227911 0.93174095 0.91308086 1 0.062071 0 0.106529 0.112905 0 0.993972 0
|
| 72 |
+
H H38 1 0.31766153 0.93171608 0.41310695 1 0.061851 0 0.106543 0.113051 0 0.993932 0
|
| 73 |
+
H H39 1 0.31771925 0.06826174 0.08691952 1 0.061978 0 0.106515 0.112897 0 0.993939 0
|
| 74 |
+
H H40 1 0.02811598 0.37916906 0.36898110 1 0.622505 0 0.301291 0.373882 0 0.964535 0
|
| 75 |
+
H H41 1 0.02817652 0.62084050 0.13101184 1 0.622383 0 0.301215 0.373832 0 0.964711 0
|
| 76 |
+
H H42 1 0.97188374 0.62083056 0.63101774 1 0.622502 0 0.301315 0.3739 0 0.964508 0
|
| 77 |
+
H H43 1 0.97182594 0.37916219 0.86898854 1 0.622418 0 0.30122 0.373843 0 0.964668 0
|
| 78 |
+
H H44 1 0.06094692 0.32803979 0.44531701 1 0.637987 0 0.300144 0.378243 0 0.969569 0
|
| 79 |
+
H H45 1 0.06093954 0.67200784 0.05467323 1 0.639081 0 0.300136 0.378236 0 0.969633 0
|
| 80 |
+
H H46 1 0.93904871 0.67195743 0.55468135 1 0.637958 0 0.300091 0.378172 0 0.969635 0
|
| 81 |
+
H H47 1 0.93906155 0.32799402 0.94532716 1 0.63914 0 0.300146 0.378215 0 0.969658 0
|
| 82 |
+
C C48 1 0.27383171 0.78631424 0.26258803 1 -0.007013 0 -0.077563 -0.124518 0 3.979595 0
|
| 83 |
+
C C49 1 0.27379833 0.21369484 0.23741977 1 -0.006992 0 -0.077633 -0.124741 0 3.97955 0
|
| 84 |
+
C C50 1 0.72616801 0.21368653 0.73741395 1 -0.007087 0 -0.077529 -0.124478 0 3.979554 0
|
| 85 |
+
C C51 1 0.72620276 0.78630628 0.76258011 1 -0.006955 0 -0.077567 -0.124586 0 3.979389 0
|
| 86 |
+
C C52 1 0.37961189 0.60383174 0.31097578 1 -0.076714 0 0.002761 -0.091513 0 3.889075 0
|
| 87 |
+
C C53 1 0.37959714 0.39617735 0.18901742 1 -0.077454 0 0.002748 -0.09153 0 3.888829 0
|
| 88 |
+
C C54 1 0.62038920 0.39616929 0.68902462 1 -0.076754 0 0.002726 -0.091571 0 3.889199 0
|
| 89 |
+
C C55 1 0.62040395 0.60382367 0.81098298 1 -0.075559 0 0.002743 -0.09149 0 3.88886 0
|
| 90 |
+
C C56 1 0.49225343 0.53662427 0.36573475 1 1.562104 0 0.219671 0.630544 0 4.178533 0
|
| 91 |
+
C C57 1 0.49227234 0.46338657 0.13426459 1 1.561614 0 0.219711 0.630632 0 4.178615 0
|
| 92 |
+
C C58 1 0.50775449 0.46337294 0.63426360 1 1.562064 0 0.21975 0.630649 0 4.178327 0
|
| 93 |
+
C C59 1 0.50773694 0.53661827 0.86573785 1 1.561597 0 0.219711 0.630616 0 4.178693 0
|
| 94 |
+
C C60 1 0.20524145 0.73761417 0.20596662 1 0.424402 0 0.050754 0.096991 0 3.97569 0
|
| 95 |
+
C C61 1 0.20520349 0.26239825 0.29403958 1 0.424862 0 0.050899 0.097314 0 3.974945 0
|
| 96 |
+
C C62 1 0.79475691 0.26238677 0.79403430 1 0.424418 0 0.050724 0.097016 0 3.975725 0
|
| 97 |
+
C C63 1 0.79479487 0.73760295 0.70595977 1 0.424848 0 0.050845 0.097214 0 3.975055 0
|
| 98 |
+
C C64 1 0.30240869 0.56114993 0.25280218 1 0.628757 0 0.136963 0.171378 0 3.962506 0
|
| 99 |
+
C C65 1 0.30239354 0.43886272 0.24718798 1 0.577301 0 0.136947 0.171511 0 3.962481 0
|
| 100 |
+
C C66 1 0.69759103 0.43885035 0.74719770 1 0.628762 0 0.13699 0.171437 0 3.962481 0
|
| 101 |
+
C C67 1 0.69760482 0.56113831 0.75281242 1 0.575392 0 0.136993 0.171499 0 3.962456 0
|
| 102 |
+
C C68 1 0.35996676 0.71788909 0.31635607 1 -0.01413 0 -0.053509 -0.031153 0 3.93194 0
|
| 103 |
+
C C69 1 0.35994023 0.28211276 0.18364682 1 -0.014052 0 -0.053465 -0.030982 0 3.931629 0
|
| 104 |
+
C C70 1 0.64003296 0.28211185 0.68364485 1 -0.014092 0 -0.053525 -0.031144 0 3.931876 0
|
| 105 |
+
C C71 1 0.64006086 0.71788975 0.81635461 1 -0.014174 0 -0.053478 -0.031127 0 3.93168 0
|
| 106 |
+
C C72 1 0.77782162 0.88513511 0.44022096 1 0.554543 0 0.127282 0.157832 0 3.952127 0
|
| 107 |
+
C C73 1 0.77777750 0.11488423 0.05975665 1 0.555216 0 0.127324 0.157622 0 3.952708 0
|
| 108 |
+
C C74 1 0.22217947 0.11486518 0.55977893 1 0.554563 0 0.127182 0.157677 0 3.952012 0
|
| 109 |
+
C C75 1 0.22222359 0.88511763 0.94024374 1 0.555225 0 0.127295 0.157687 0 3.952781 0
|
| 110 |
+
C C76 1 0.71161252 0.85159458 0.25621543 1 0.447952 0 0.046626 0.099328 0 3.981665 0
|
| 111 |
+
C C77 1 0.71157414 0.14839678 0.24376793 1 0.446848 0 0.046599 0.099285 0 3.981279 0
|
| 112 |
+
C C78 1 0.28838584 0.14840430 0.74378290 1 0.448024 0 0.046614 0.099328 0 3.981606 0
|
| 113 |
+
C C79 1 0.28842559 0.85160193 0.75623145 1 0.447228 0 0.046556 0.099179 0 3.981235 0
|
| 114 |
+
C C80 1 0.69140780 0.83541866 0.50236339 1 -0.000541 0 -0.010616 -0.122332 0 3.915898 0
|
| 115 |
+
C C81 1 0.69134176 0.16459819 0.99762037 1 -0.001729 0 -0.011028 -0.123424 0 3.916852 0
|
| 116 |
+
C C82 1 0.30859466 0.16458254 0.49763596 1 -0.000561 0 -0.010654 -0.122408 0 3.915803 0
|
| 117 |
+
C C83 1 0.30865933 0.83540468 0.00237896 1 -0.001715 0 -0.010975 -0.123286 0 3.916839 0
|
| 118 |
+
C C84 1 0.79576061 0.83078309 0.37405054 1 0.539568 0 0.130056 0.166427 0 3.932512 0
|
| 119 |
+
C C85 1 0.79571941 0.16921198 0.12593818 1 0.539736 0 0.129964 0.166144 0 3.933162 0
|
| 120 |
+
C C86 1 0.20424048 0.16921452 0.62595044 1 0.540354 0 0.130022 0.166441 0 3.93262 0
|
| 121 |
+
C C87 1 0.20428168 0.83078813 0.87406276 1 0.539752 0 0.129989 0.16612 0 3.933116 0
|
| 122 |
+
C C88 1 0.62633974 0.71675200 0.51418634 1 1.565791 0 0.236137 0.651722 0 4.138705 0
|
| 123 |
+
C C89 1 0.62630724 0.28326273 0.98581179 1 1.5651 0 0.236398 0.652447 0 4.138153 0
|
| 124 |
+
C C90 1 0.37366954 0.28324596 0.48581253 1 1.566465 0 0.236234 0.651847 0 4.138646 0
|
| 125 |
+
C C91 1 0.37370341 0.71673887 0.01419017 1 1.565382 0 0.236407 0.652428 0 4.138127 0
|
| 126 |
+
C C92 1 0.79604015 0.05521128 0.48411415 1 0.532488 0 0.051158 0.110093 0 3.961581 0
|
| 127 |
+
C C93 1 0.79600369 0.94481558 0.01585788 1 0.533458 0 0.051181 0.110008 0 3.96219 0
|
| 128 |
+
C C94 1 0.20395957 0.94478742 0.51588523 1 0.532901 0 0.051115 0.110039 0 3.961669 0
|
| 129 |
+
C C95 1 0.20399603 0.05518571 0.98414094 1 0.532838 0 0.05123 0.110093 0 3.962173 0
|
| 130 |
+
C C96 1 0.88188536 0.72775977 0.36695982 1 -0.106995 0 -0.013234 -0.125267 0 3.935187 0
|
| 131 |
+
C C97 1 0.88186206 0.27223557 0.13303386 1 -0.107611 0 -0.013233 -0.12513 0 3.935005 0
|
| 132 |
+
C C98 1 0.11811573 0.27223793 0.63304063 1 -0.106881 0 -0.013225 -0.125326 0 3.935184 0
|
| 133 |
+
C C99 1 0.11813630 0.72776296 0.86696658 1 -0.107557 0 -0.013264 -0.12525 0 3.935115 0
|
| 134 |
+
C C100 1 0.86040695 0.68317533 0.30329446 1 0.031323 0 -0.066758 -0.047773 0 3.961863 0
|
| 135 |
+
C C101 1 0.86039477 0.31683475 0.19669752 1 0.031713 0 -0.066875 -0.04802 0 3.962032 0
|
| 136 |
+
C C102 1 0.13959414 0.31682421 0.69670492 1 0.031306 0 -0.066713 -0.04773 0 3.961872 0
|
| 137 |
+
C C103 1 0.13960631 0.68316536 0.80330342 1 0.031385 0 -0.066816 -0.04783 0 3.962022 0
|
| 138 |
+
C C104 1 0.77449997 0.74533687 0.24673594 1 -0.051931 0 -0.085945 -0.131903 0 3.960876 0
|
| 139 |
+
C C105 1 0.77447122 0.25466350 0.25325278 1 -0.050953 0 -0.085835 -0.13167 0 3.960487 0
|
| 140 |
+
C C106 1 0.22549839 0.25466433 0.75326341 1 -0.051763 0 -0.085945 -0.131896 0 3.960874 0
|
| 141 |
+
C C107 1 0.22552713 0.74533420 0.74674767 1 -0.050955 0 -0.085838 -0.131666 0 3.960454 0
|
| 142 |
+
C C108 1 0.65189262 0.90322048 0.55490677 1 -0.051933 0 -0.071643 -0.063053 0 3.977398 0
|
| 143 |
+
C C109 1 0.65183921 0.09678693 0.94508109 1 -0.051203 0 -0.071337 -0.062414 0 3.977055 0
|
| 144 |
+
C C110 1 0.34810847 0.09677849 0.44509104 1 -0.051932 0 -0.07165 -0.063036 0 3.977305 0
|
| 145 |
+
C C111 1 0.34816188 0.90321419 0.05491878 1 -0.051215 0 -0.071329 -0.06246 0 3.977254 0
|
| 146 |
+
C C112 1 0.70825882 0.01377041 0.54675688 1 -0.033338 0 -0.0797 -0.110538 0 3.966011 0
|
| 147 |
+
C C113 1 0.70821057 0.98624538 0.95321874 1 -0.033599 0 -0.079873 -0.110675 0 3.966146 0
|
| 148 |
+
C C114 1 0.29174090 0.98622922 0.45324197 1 -0.033355 0 -0.079681 -0.110524 0 3.966043 0
|
| 149 |
+
C C115 1 0.29178779 0.01375590 0.04678008 1 -0.033174 0 -0.079851 -0.110654 0 3.966195 0
|
| 150 |
+
C C116 1 0.00883087 0.66774559 0.41940137 1 1.537126 0 0.207894 0.614361 0 4.225101 0
|
| 151 |
+
C C117 1 0.00881487 0.33226265 0.08059544 1 1.536978 0 0.208072 0.614516 0 4.224903 0
|
| 152 |
+
C C118 1 0.99116475 0.33225263 0.58059593 1 1.537122 0 0.207881 0.614356 0 4.225319 0
|
| 153 |
+
C C119 1 0.99118076 0.66773970 0.91940705 1 1.536964 0 0.208049 0.614552 0 4.22494 0
|
| 154 |
+
N N120 1 0.21554411 0.62730815 0.20137077 1 -1.210211 0 -0.303101 -0.29429 0 3.336881 0
|
| 155 |
+
N N121 1 0.21552590 0.37271140 0.29862164 1 -1.210177 0 -0.303105 -0.294499 0 3.337104 0
|
| 156 |
+
N N122 1 0.78445562 0.37269362 0.79863015 1 -1.210232 0 -0.303073 -0.294287 0 3.336834 0
|
| 157 |
+
N N123 1 0.78447382 0.62728980 0.70137771 1 -1.210104 0 -0.30315 -0.294482 0 3.337143 0
|
| 158 |
+
N N124 1 0.71432408 0.89071828 0.31867436 1 -1.174887 0 -0.309507 -0.293347 0 3.335456 0
|
| 159 |
+
N N125 1 0.71427687 0.10926899 0.18130708 1 -1.174951 0 -0.309331 -0.292919 0 3.33512 0
|
| 160 |
+
N N126 1 0.28567155 0.10928209 0.68132500 1 -1.175804 0 -0.309487 -0.293306 0 3.335518 0
|
| 161 |
+
N N127 1 0.28572422 0.89073046 0.81869282 1 -1.174902 0 -0.309361 -0.292922 0 3.335106 0
|
| 162 |
+
N N128 1 0.82559212 0.99404419 0.43170589 1 -1.174801 0 -0.315154 -0.297921 0 3.320437 0
|
| 163 |
+
N N129 1 0.82556792 0.00598296 0.06826276 1 -1.174852 0 -0.315091 -0.297522 0 3.320567 0
|
| 164 |
+
N N130 1 0.17440761 0.00595286 0.56829352 1 -1.175178 0 -0.31503 -0.297768 0 3.320242 0
|
| 165 |
+
N N131 1 0.17443453 0.99401658 0.93173661 1 -1.174882 0 -0.315135 -0.297632 0 3.320541 0
|
| 166 |
+
O O132 1 0.62419887 0.47724427 0.35019760 1 -1.151509 0 -0.338085 -0.579885 0 2.151456 0
|
| 167 |
+
O O133 1 0.62424124 0.52275043 0.14980482 1 -1.150681 0 -0.33804 -0.579866 0 2.151556 0
|
| 168 |
+
O O134 1 0.37579539 0.52275851 0.64980225 1 -1.151404 0 -0.338163 -0.580008 0 2.151035 0
|
| 169 |
+
O O135 1 0.37575576 0.47724802 0.85019614 1 -1.150514 0 -0.338127 -0.579964 0 2.151368 0
|
| 170 |
+
O O136 1 0.46016520 0.54997992 0.43036463 1 -1.209548 0 -0.447153 -0.767106 0 2.47458 0
|
| 171 |
+
O O137 1 0.46016592 0.45001792 0.06963606 1 -1.209354 0 -0.447179 -0.767177 0 2.474711 0
|
| 172 |
+
O O138 1 0.53983726 0.45002036 0.56963526 1 -1.209555 0 -0.447146 -0.767091 0 2.474718 0
|
| 173 |
+
O O139 1 0.53983380 0.54998320 0.93036381 1 -1.209443 0 -0.447125 -0.76708 0 2.474874 0
|
| 174 |
+
O O140 1 0.74237971 0.63979572 0.50603342 1 -1.211655 0 -0.355141 -0.665541 0 2.379823 0
|
| 175 |
+
O O141 1 0.74235800 0.36021455 0.99396638 1 -1.212014 0 -0.355188 -0.665614 0 2.379674 0
|
| 176 |
+
O O142 1 0.25762138 0.36020457 0.49396647 1 -1.212229 0 -0.355184 -0.665614 0 2.379489 0
|
| 177 |
+
O O143 1 0.25764172 0.63978482 0.00603404 1 -1.211842 0 -0.355269 -0.665725 0 2.379394 0
|
| 178 |
+
O O144 1 0.46230726 0.70017592 0.53316704 1 -1.173186 0 -0.38331 -0.623602 0 2.2731 0
|
| 179 |
+
O O145 1 0.46225803 0.29981586 0.96683654 1 -1.172627 0 -0.383414 -0.623797 0 2.272662 0
|
| 180 |
+
O O146 1 0.53768701 0.29982178 0.46683341 1 -1.17328 0 -0.383321 -0.623571 0 2.273245 0
|
| 181 |
+
O O147 1 0.53773624 0.70018600 0.03316385 1 -1.173048 0 -0.383394 -0.623782 0 2.272932 0
|
| 182 |
+
O O148 1 0.96079487 0.34120002 0.41033189 1 -1.255388 0 -0.633169 -0.813127 0 2.115915 0
|
| 183 |
+
O O149 1 0.96082552 0.65880490 0.08966472 1 -1.256288 0 -0.633035 -0.813086 0 2.116218 0
|
| 184 |
+
O O150 1 0.03920621 0.65879702 0.58966751 1 -1.255322 0 -0.633131 -0.813067 0 2.116016 0
|
| 185 |
+
O O151 1 0.03917693 0.34119280 0.91033573 1 -1.256418 0 -0.633035 -0.813048 0 2.11613 0
|
| 186 |
+
O O152 1 0.00634055 0.55913465 0.42936723 1 -1.197764 0 -0.44029 -0.768218 0 2.38727 0
|
| 187 |
+
O O153 1 0.00637145 0.44087502 0.07062734 1 -1.19802 0 -0.440371 -0.768217 0 2.387359 0
|
| 188 |
+
O O154 1 0.99365917 0.44086489 0.57063214 1 -1.197768 0 -0.440278 -0.768191 0 2.387254 0
|
| 189 |
+
O O155 1 0.99362964 0.55912583 0.92937411 1 -1.198006 0 -0.440376 -0.76827 0 2.387222 0
|
| 190 |
+
O O156 1 0.12682271 0.72031039 0.45037432 1 -1.164568 0 -0.344481 -0.584222 0 2.236292 0
|
| 191 |
+
O O157 1 0.12679770 0.27970505 0.04961778 1 -1.164211 0 -0.344684 -0.584343 0 2.236133 0
|
| 192 |
+
O O158 1 0.87318111 0.27969073 0.54962555 1 -1.164692 0 -0.344473 -0.584208 0 2.236538 0
|
| 193 |
+
O O159 1 0.87320748 0.72029449 0.95038159 1 -1.164315 0 -0.344614 -0.584293 0 2.23636 0
|
qmof_database/relaxed_structures/qmof-222c44e.cif
ADDED
|
@@ -0,0 +1,433 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Zn3H32C46N6O13
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 11.28038968
|
| 5 |
+
_cell_length_b 18.17014028
|
| 6 |
+
_cell_length_c 25.16427674
|
| 7 |
+
_cell_angle_alpha 89.99995602
|
| 8 |
+
_cell_angle_beta 89.99999999
|
| 9 |
+
_cell_angle_gamma 89.99992379
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Zn3H32C46N6O13
|
| 12 |
+
_chemical_formula_sum 'Zn12 H128 C184 N24 O52'
|
| 13 |
+
_cell_volume 5157.82776193
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Zn Zn0 1 0.37723246 0.07345776 0.97637773 1 1.311679 0 0.709414 0.909605 0 2.335578 0
|
| 35 |
+
Zn Zn1 1 0.62276830 0.07345790 0.52362242 1 1.311678 0 0.709407 0.909612 0 2.335574 0
|
| 36 |
+
Zn Zn2 1 0.62276881 0.42654215 0.47637797 1 1.311678 0 0.709405 0.909582 0 2.335613 0
|
| 37 |
+
Zn Zn3 1 0.37723119 0.42654249 0.02362226 1 1.311681 0 0.709402 0.909571 0 2.335613 0
|
| 38 |
+
Zn Zn4 1 0.62276827 0.92654238 0.02362212 1 1.311674 0 0.709402 0.909589 0 2.335638 0
|
| 39 |
+
Zn Zn5 1 0.37723154 0.92654225 0.47637823 1 1.311676 0 0.709406 0.909565 0 2.335655 0
|
| 40 |
+
Zn Zn6 1 0.37723192 0.57345799 0.52362228 1 1.311674 0 0.70939 0.909546 0 2.335628 0
|
| 41 |
+
Zn Zn7 1 0.62276865 0.57345710 0.97637799 1 1.311674 0 0.709396 0.909593 0 2.335612 0
|
| 42 |
+
Zn Zn8 1 0.00000059 0.28027673 0.24999956 1 1.286726 0 0.683265 0.862751 0 2.223288 0
|
| 43 |
+
Zn Zn9 1 0.99999976 0.21972328 0.74999964 1 1.286718 0 0.683263 0.862729 0 2.223327 0
|
| 44 |
+
Zn Zn10 1 0.00000100 0.71972492 0.74999990 1 1.286724 0 0.683254 0.86269 0 2.223368 0
|
| 45 |
+
Zn Zn11 1 0.99999916 0.78027728 0.25000021 1 1.286734 0 0.683258 0.862726 0 2.223301 0
|
| 46 |
+
H H12 1 0.48276679 0.20510937 0.04495256 1 0.104167 0 0.104861 0.110261 0 1.040529 0
|
| 47 |
+
H H13 1 0.51723368 0.20510913 0.45504779 1 0.104008 0 0.104878 0.110328 0 1.040528 0
|
| 48 |
+
H H14 1 0.51723359 0.29489100 0.54495260 1 0.10417 0 0.10484 0.110229 0 1.040537 0
|
| 49 |
+
H H15 1 0.48276669 0.29489080 0.95504783 1 0.104011 0 0.104858 0.110295 0 1.040545 0
|
| 50 |
+
H H16 1 0.51723305 0.79489023 0.95504769 1 0.104009 0 0.10488 0.110283 0 1.040553 0
|
| 51 |
+
H H17 1 0.48276704 0.79489046 0.54495246 1 0.104014 0 0.104881 0.110276 0 1.04055 0
|
| 52 |
+
H H18 1 0.48276714 0.70510914 0.45504765 1 0.104167 0 0.10488 0.110291 0 1.040536 0
|
| 53 |
+
H H19 1 0.51723315 0.70510934 0.04495242 1 0.104179 0 0.104867 0.110274 0 1.040555 0
|
| 54 |
+
H H20 1 0.70684226 0.32317545 0.15334348 1 0.116711 0 0.106741 0.116404 0 1.01029 0
|
| 55 |
+
H H21 1 0.29315885 0.32317552 0.34665641 1 0.116734 0 0.106763 0.116438 0 1.010272 0
|
| 56 |
+
H H22 1 0.29315724 0.17682480 0.65334358 1 0.116708 0 0.106765 0.116463 0 1.010259 0
|
| 57 |
+
H H23 1 0.70684241 0.17682453 0.84665651 1 0.116711 0 0.106738 0.116399 0 1.010301 0
|
| 58 |
+
H H24 1 0.29315670 0.67682414 0.84665677 1 0.116809 0 0.106751 0.116433 0 1.010279 0
|
| 59 |
+
H H25 1 0.70684276 0.67682408 0.65334345 1 0.116804 0 0.106748 0.116423 0 1.010294 0
|
| 60 |
+
H H26 1 0.70684349 0.82317479 0.34665627 1 0.116711 0 0.106767 0.116448 0 1.010264 0
|
| 61 |
+
H H27 1 0.29315654 0.82317561 0.15334374 1 0.116806 0 0.106754 0.116432 0 1.010272 0
|
| 62 |
+
H H28 1 0.72976016 0.08737099 0.14448416 1 0.104316 0 0.107827 0.113787 0 1.00844 0
|
| 63 |
+
H H29 1 0.27024057 0.08737217 0.35551586 1 0.104331 0 0.10783 0.1138 0 1.00847 0
|
| 64 |
+
H H30 1 0.27024111 0.41262872 0.64448413 1 0.104321 0 0.107822 0.113785 0 1.008428 0
|
| 65 |
+
H H31 1 0.72975981 0.41262897 0.85551623 1 0.104328 0 0.107815 0.113755 0 1.008371 0
|
| 66 |
+
H H32 1 0.27024057 0.91262805 0.85551609 1 0.104332 0 0.107806 0.11375 0 1.008437 0
|
| 67 |
+
H H33 1 0.72975927 0.91262797 0.64448360 1 0.104331 0 0.107824 0.113784 0 1.00848 0
|
| 68 |
+
H H34 1 0.72975873 0.58737142 0.35551612 1 0.10432 0 0.107819 0.113782 0 1.008439 0
|
| 69 |
+
H H35 1 0.27024003 0.58737172 0.14448402 1 0.104324 0 0.10782 0.113787 0 1.008437 0
|
| 70 |
+
H H36 1 0.27543639 0.01161010 0.08018470 1 0.17098 0 0.111478 0.144189 0 1.011594 0
|
| 71 |
+
H H37 1 0.72456361 0.01160974 0.41981536 1 0.17098 0 0.111478 0.144193 0 1.011586 0
|
| 72 |
+
H H38 1 0.72456398 0.48838968 0.58018463 1 0.170987 0 0.111484 0.144202 0 1.011582 0
|
| 73 |
+
H H39 1 0.27543588 0.48839023 0.91981569 1 0.170993 0 0.11148 0.1442 0 1.0116 0
|
| 74 |
+
H H40 1 0.72456345 0.98839004 0.91981555 1 0.170983 0 0.111474 0.144187 0 1.0116 0
|
| 75 |
+
H H41 1 0.27543535 0.98838986 0.58018489 1 0.171001 0 0.111481 0.144201 0 1.01159 0
|
| 76 |
+
H H42 1 0.27543674 0.51160936 0.41981562 1 0.170974 0 0.111476 0.144179 0 1.011581 0
|
| 77 |
+
H H43 1 0.72456396 0.51160991 0.08018456 1 0.170982 0 0.11148 0.144197 0 1.011589 0
|
| 78 |
+
H H44 1 0.12731282 0.97505233 0.14831117 1 0.038212 0 0.099434 0.093665 0 1.007392 0
|
| 79 |
+
H H45 1 0.87268689 0.97505191 0.35168876 1 0.038196 0 0.099408 0.093618 0 1.007423 0
|
| 80 |
+
H H46 1 0.87268737 0.52494736 0.64831135 1 0.038215 0 0.099416 0.093611 0 1.007437 0
|
| 81 |
+
H H47 1 0.12731241 0.52494756 0.85168855 1 0.038206 0 0.099409 0.093636 0 1.007404 0
|
| 82 |
+
H H48 1 0.87268702 0.02494781 0.85168869 1 0.038206 0 0.099426 0.09366 0 1.007395 0
|
| 83 |
+
H H49 1 0.12731206 0.02494823 0.64831149 1 0.038266 0 0.099406 0.093607 0 1.007408 0
|
| 84 |
+
H H50 1 0.12731335 0.47505223 0.35168850 1 0.038203 0 0.099427 0.093641 0 1.007388 0
|
| 85 |
+
H H51 1 0.87268654 0.47505148 0.14831130 1 0.038182 0 0.099397 0.093576 0 1.007436 0
|
| 86 |
+
H H52 1 0.91444092 0.00851572 0.13882616 1 0.052306 0 0.100284 0.097189 0 1.008606 0
|
| 87 |
+
H H53 1 0.08555909 0.00851594 0.36117350 1 0.052292 0 0.100264 0.097166 0 1.00862 0
|
| 88 |
+
H H54 1 0.08555946 0.49148455 0.63882609 1 0.0523 0 0.100275 0.09718 0 1.008609 0
|
| 89 |
+
H H55 1 0.91444040 0.49148409 0.86117383 1 0.052291 0 0.100269 0.09719 0 1.008611 0
|
| 90 |
+
H H56 1 0.08555981 0.99148442 0.86117369 1 0.052289 0 0.100267 0.097187 0 1.008615 0
|
| 91 |
+
H H57 1 0.91443986 0.99148475 0.63882595 1 0.052285 0 0.100271 0.097178 0 1.008598 0
|
| 92 |
+
H H58 1 0.91444127 0.50851559 0.36117416 1 0.052308 0 0.100278 0.097214 0 1.008596 0
|
| 93 |
+
H H59 1 0.08555856 0.50851550 0.13882602 1 0.052306 0 0.100281 0.097177 0 1.008621 0
|
| 94 |
+
H H60 1 0.84096821 0.07441622 0.05950378 1 0.069968 0 0.103431 0.116564 0 1.047892 0
|
| 95 |
+
H H61 1 0.15903166 0.07441630 0.44049585 1 0.06997 0 0.103435 0.11657 0 1.047886 0
|
| 96 |
+
H H62 1 0.15903217 0.42558358 0.55950374 1 0.069957 0 0.103426 0.116554 0 1.047912 0
|
| 97 |
+
H H63 1 0.84096783 0.42558365 0.94049622 1 0.069956 0 0.10343 0.116573 0 1.047883 0
|
| 98 |
+
H H64 1 0.15903252 0.92558392 0.94049608 1 0.069954 0 0.103443 0.116574 0 1.047832 0
|
| 99 |
+
H H65 1 0.84096729 0.92558384 0.55950400 1 0.069959 0 0.103446 0.116581 0 1.047831 0
|
| 100 |
+
H H66 1 0.84096856 0.57441656 0.44049611 1 0.069963 0 0.103422 0.116557 0 1.04788 0
|
| 101 |
+
H H67 1 0.15903201 0.57441704 0.05950443 1 0.069963 0 0.103449 0.116594 0 1.0478 0
|
| 102 |
+
H H68 1 0.03455363 0.12834196 0.85751756 1 0.097651 0 0.113898 0.077009 0 1.041182 0
|
| 103 |
+
H H69 1 0.96544701 0.12834169 0.64248217 1 0.097647 0 0.113886 0.076991 0 1.041197 0
|
| 104 |
+
H H70 1 0.96544763 0.37165972 0.35751782 1 0.098064 0 0.113874 0.076974 0 1.041187 0
|
| 105 |
+
H H71 1 0.03455249 0.37165857 0.14248243 1 0.097649 0 0.113892 0.077016 0 1.041152 0
|
| 106 |
+
H H72 1 0.96544621 0.87165818 0.14248230 1 0.097661 0 0.113899 0.077017 0 1.041174 0
|
| 107 |
+
H H73 1 0.03455284 0.87165845 0.35751768 1 0.09765 0 0.113892 0.077003 0 1.041187 0
|
| 108 |
+
H H74 1 0.03455398 0.62834152 0.64248243 1 0.098089 0 0.11389 0.076991 0 1.041196 0
|
| 109 |
+
H H75 1 0.96544736 0.62834157 0.85751742 1 0.097649 0 0.113897 0.077013 0 1.041153 0
|
| 110 |
+
H H76 1 0.27521185 0.24979382 0.95824285 1 0.107574 0 0.111788 0.1124 0 1.016632 0
|
| 111 |
+
H H77 1 0.72478675 0.24979330 0.54175681 1 0.107586 0 0.111769 0.112399 0 1.016607 0
|
| 112 |
+
H H78 1 0.72478852 0.25020611 0.45824279 1 0.11037 0 0.111778 0.112416 0 1.016619 0
|
| 113 |
+
H H79 1 0.27521274 0.25020652 0.04175714 1 0.110356 0 0.111783 0.112427 0 1.016646 0
|
| 114 |
+
H H80 1 0.72478710 0.75020688 0.04175700 1 0.110376 0 0.111767 0.112392 0 1.016614 0
|
| 115 |
+
H H81 1 0.27521309 0.75020684 0.45824304 1 0.110378 0 0.111768 0.112395 0 1.016614 0
|
| 116 |
+
H H82 1 0.27521309 0.74979348 0.54175667 1 0.107579 0 0.111764 0.112387 0 1.01662 0
|
| 117 |
+
H H83 1 0.72478710 0.74979307 0.95824311 1 0.107582 0 0.111782 0.112423 0 1.016654 0
|
| 118 |
+
H H84 1 0.30535611 0.33727803 0.88312920 1 0.091007 0 0.114803 0.125051 0 0.990969 0
|
| 119 |
+
H H85 1 0.69464053 0.33727691 0.61687120 1 0.091008 0 0.114817 0.125053 0 0.991007 0
|
| 120 |
+
H H86 1 0.69464427 0.16272307 0.38312879 1 0.091036 0 0.114813 0.125056 0 0.990954 0
|
| 121 |
+
H H87 1 0.30535896 0.16272283 0.11687079 1 0.091003 0 0.114812 0.125055 0 0.99101 0
|
| 122 |
+
H H88 1 0.69464019 0.66272321 0.11687065 1 0.091007 0 0.114794 0.125037 0 0.990969 0
|
| 123 |
+
H H89 1 0.30535842 0.66272268 0.38312945 1 0.091006 0 0.114809 0.125055 0 0.991014 0
|
| 124 |
+
H H90 1 0.30535912 0.83727652 0.61687106 1 0.09101 0 0.114801 0.12503 0 0.990993 0
|
| 125 |
+
H H91 1 0.69464088 0.83727676 0.88312946 1 0.091002 0 0.11481 0.12506 0 0.991006 0
|
| 126 |
+
H H92 1 0.19081665 0.31704933 0.79818617 1 0.151998 0 0.121384 0.100731 0 1.009341 0
|
| 127 |
+
H H93 1 0.80918358 0.31704913 0.70181305 1 0.152054 0 0.121381 0.100737 0 1.009357 0
|
| 128 |
+
H H94 1 0.80918462 0.18295187 0.29818615 1 0.152053 0 0.121425 0.100828 0 1.009274 0
|
| 129 |
+
H H95 1 0.19081679 0.18295052 0.20181302 1 0.152003 0 0.1214 0.100788 0 1.009337 0
|
| 130 |
+
H H96 1 0.80918231 0.68295081 0.20181328 1 0.152004 0 0.121396 0.100771 0 1.009345 0
|
| 131 |
+
H H97 1 0.19081714 0.68295101 0.29818680 1 0.152009 0 0.121405 0.100792 0 1.009335 0
|
| 132 |
+
H H98 1 0.19081611 0.81704883 0.70181291 1 0.152063 0 0.121377 0.10072 0 1.00935 0
|
| 133 |
+
H H99 1 0.80918305 0.81704962 0.79818683 1 0.152047 0 0.1214 0.100786 0 1.009338 0
|
| 134 |
+
H H100 1 0.82726561 0.12852099 0.97832691 1 0.104466 0 0.119637 0.109282 0 0.961971 0
|
| 135 |
+
H H101 1 0.17273414 0.12852095 0.52167242 1 0.104463 0 0.119641 0.10926 0 0.962001 0
|
| 136 |
+
H H102 1 0.17273477 0.37147837 0.47832678 1 0.10446 0 0.119645 0.109257 0 0.962002 0
|
| 137 |
+
H H103 1 0.82726535 0.37147834 0.02167268 1 0.104462 0 0.119641 0.109251 0 0.962021 0
|
| 138 |
+
H H104 1 0.17273423 0.87147860 0.02167294 1 0.10447 0 0.119641 0.109288 0 0.961965 0
|
| 139 |
+
H H105 1 0.82726570 0.87147864 0.47832743 1 0.104462 0 0.119635 0.109271 0 0.961974 0
|
| 140 |
+
H H106 1 0.82726596 0.62852122 0.52167268 1 0.10447 0 0.119642 0.109272 0 0.961975 0
|
| 141 |
+
H H107 1 0.17273361 0.62852125 0.97832717 1 0.104471 0 0.119649 0.109297 0 0.961937 0
|
| 142 |
+
H H108 1 0.89414980 0.14717082 0.91694187 1 0.100604 0 0.111425 0.08946 0 1.008797 0
|
| 143 |
+
H H109 1 0.10585079 0.14717077 0.58305785 1 0.100602 0 0.111429 0.089472 0 1.0088 0
|
| 144 |
+
H H110 1 0.10585057 0.35282860 0.41694175 1 0.100603 0 0.111419 0.089425 0 1.008831 0
|
| 145 |
+
H H111 1 0.89414870 0.35282900 0.08305812 1 0.1006 0 0.111433 0.089474 0 1.00878 0
|
| 146 |
+
H H112 1 0.10585093 0.85282877 0.08305798 1 0.10061 0 0.111427 0.089469 0 1.008795 0
|
| 147 |
+
H H113 1 0.89414905 0.85282937 0.41694201 1 0.100608 0 0.111426 0.089459 0 1.0088 0
|
| 148 |
+
H H114 1 0.89414927 0.64717099 0.58305810 1 0.100594 0 0.111423 0.089452 0 1.008796 0
|
| 149 |
+
H H115 1 0.10585114 0.64717114 0.91694213 1 0.100612 0 0.111434 0.089462 0 1.008783 0
|
| 150 |
+
H H116 1 0.96719502 0.26838998 0.95013850 1 0.03849 0 0.089159 0.083595 0 1.013849 0
|
| 151 |
+
H H117 1 0.03280443 0.26839003 0.54986115 1 0.038486 0 0.089149 0.083584 0 1.013875 0
|
| 152 |
+
H H118 1 0.03280447 0.23160996 0.45013844 1 0.038478 0 0.089153 0.083587 0 1.013841 0
|
| 153 |
+
H H119 1 0.96719506 0.23160978 0.04986149 1 0.038484 0 0.089149 0.083585 0 1.013876 0
|
| 154 |
+
H H120 1 0.03280393 0.73160961 0.04986175 1 0.038477 0 0.089149 0.083587 0 1.013843 0
|
| 155 |
+
H H121 1 0.96719541 0.73161011 0.45013870 1 0.038487 0 0.08915 0.083582 0 1.013879 0
|
| 156 |
+
H H122 1 0.96719537 0.76839018 0.54986141 1 0.038482 0 0.089149 0.083587 0 1.013875 0
|
| 157 |
+
H H123 1 0.03280478 0.76838981 0.95013876 1 0.038488 0 0.089148 0.083586 0 1.013882 0
|
| 158 |
+
H H124 1 0.81167115 0.26116005 0.95167441 1 0.044782 0 0.095584 0.099949 0 1.006721 0
|
| 159 |
+
H H125 1 0.18832832 0.26115997 0.54832524 1 0.044791 0 0.095572 0.099923 0 1.00668 0
|
| 160 |
+
H H126 1 0.18832923 0.23883934 0.45167435 1 0.044776 0 0.095575 0.099936 0 1.006719 0
|
| 161 |
+
H H127 1 0.81167029 0.23883929 0.04832558 1 0.044771 0 0.095574 0.099933 0 1.006741 0
|
| 162 |
+
H H128 1 0.18832869 0.73883954 0.04832505 1 0.044793 0 0.095574 0.099931 0 1.006718 0
|
| 163 |
+
H H129 1 0.81167152 0.73883962 0.45167461 1 0.044788 0 0.095569 0.099917 0 1.006685 0
|
| 164 |
+
H H130 1 0.81167150 0.76116026 0.54832550 1 0.044781 0 0.095578 0.099944 0 1.006724 0
|
| 165 |
+
H H131 1 0.18832956 0.76116030 0.95167427 1 0.04478 0 0.095576 0.099948 0 1.006715 0
|
| 166 |
+
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|
| 430 |
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|
| 431 |
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|
| 432 |
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|
| 433 |
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O O399 1 0.99999991 0.90882994 0.25000018 1 -1.198338 0 -0.543061 -0.730807 0 2.003529 0
|
qmof_database/relaxed_structures/qmof-225c8dd.cif
ADDED
|
@@ -0,0 +1,180 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Cu2Mo4H18C23N6O13
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.41749169
|
| 5 |
+
_cell_length_b 12.37681776
|
| 6 |
+
_cell_length_c 13.01460000
|
| 7 |
+
_cell_angle_alpha 80.63955689
|
| 8 |
+
_cell_angle_beta 85.79898193
|
| 9 |
+
_cell_angle_gamma 76.25222795
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Cu2Mo4H18C23N6O13
|
| 12 |
+
_chemical_formula_sum 'Cu4 Mo8 H36 C46 N12 O26'
|
| 13 |
+
_cell_volume 1452.93616436
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_charge
|
| 43 |
+
_atom_site_pbe_bader_spin_density
|
| 44 |
+
_atom_site_pbe_cm5_charge
|
| 45 |
+
_atom_site_pbe_ddec_charge
|
| 46 |
+
_atom_site_pbe_ddec_spin_density
|
| 47 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 48 |
+
_atom_site_pbe_magmom
|
| 49 |
+
Cu Cu0 1 0.15762114 0.77973572 0.29578640 1 0 0.622327 0 1.712434 0 0 0.507703 0 2.181065 0 0 0.501874 0 2.139374 0 0.75728 0 0.570176 0.514651 0 2.206308 0
|
| 50 |
+
Cu Cu1 1 0.84237345 0.22026927 0.70421065 1 0 0.622329 0 1.712372 0 0 0.507709 0 2.180999 0 0 0.501827 0 2.139265 0 0.75731 0 0.570208 0.514644 0 2.206255 0
|
| 51 |
+
Cu Cu2 1 0.31144502 0.72806389 0.80935851 1 0 0.631447 0 1.759518 0 0 0.52549 0 2.22456 0 0 0.512511 0 2.186872 0 0.790922 0 0.594995 0.537228 0 2.246699 0
|
| 52 |
+
Cu Cu3 1 0.68855539 0.27193942 0.19063849 1 0 0.631425 0 1.75946 0 0 0.525468 0 2.22451 0 0 0.512495 0 2.186822 0 0.790869 0 0.594961 0.537192 0 2.246635 0
|
| 53 |
+
Mo Mo4 1 0.69193628 0.92590661 0.47967967 1 0 2.214077 0 4.083137 0 0 2.207035 0 4.610702 0 0 2.310976 0 4.572077 0 2.597409 0 1.499899 2.130904 0 4.644335 0
|
| 54 |
+
Mo Mo5 1 0.30806031 0.07409164 0.52031756 1 0 2.213979 0 4.082984 0 0 2.20694 0 4.610558 0 0 2.310894 0 4.571909 0 2.596958 0 1.499847 2.130814 0 4.644183 0
|
| 55 |
+
Mo Mo6 1 0.53202226 0.81491974 0.29773569 1 0 2.185903 0 4.028105 0 0 2.182987 0 4.567105 0 0 2.281931 0 4.532124 0 2.582364 0 1.506114 2.111118 0 4.598206 0
|
| 56 |
+
Mo Mo7 1 0.46797722 0.18507599 0.70226330 1 0 2.185829 0 4.028157 0 0 2.182865 0 4.567182 0 0 2.281819 0 4.5322 0 2.582413 0 1.506156 2.111001 0 4.598282 0
|
| 57 |
+
Mo Mo8 1 0.55920871 0.90672412 0.71346879 1 0 2.186249 0 4.030261 0 0 2.180158 0 4.562969 0 0 2.280531 0 4.526571 0 2.574312 0 1.49751 2.107789 0 4.593771 0
|
| 58 |
+
Mo Mo9 1 0.44078870 0.09327497 0.28652826 1 0 2.186235 0 4.030187 0 0 2.180138 0 4.56289 0 0 2.280502 0 4.526496 0 2.574019 0 1.497495 2.107769 0 4.593693 0
|
| 59 |
+
Mo Mo10 1 0.62294971 0.19434965 0.46601927 1 0 2.16184 0 4.072803 0 0 2.15365 0 4.608595 0 0 2.254146 0 4.570649 0 2.563408 0 1.479439 2.082649 0 4.63809 0
|
| 60 |
+
Mo Mo11 1 0.37704531 0.80565029 0.53397931 1 0 2.161922 0 4.072568 0 0 2.153756 0 4.608337 0 0 2.254253 0 4.570399 0 2.563585 0 1.479479 2.082759 0 4.637825 0
|
| 61 |
+
H H12 1 0.34728718 0.38443558 0.47613086 1 0 0.326428 0 0.883324 0 0 0.310606 0 0.938684 0 0 0.31821 0 0.933013 0 0.536477 0 0.317744 0.305268 0 0.942682 0
|
| 62 |
+
H H13 1 0.65272482 0.61557529 0.52387128 1 0 0.326431 0 0.883346 0 0 0.310617 0 0.938668 0 0 0.318239 0 0.932989 0 0.536587 0 0.317701 0.305279 0 0.942664 0
|
| 63 |
+
H H14 1 0.09827139 0.38372636 0.18651769 1 0 0.096844 0 0.953836 0 0 0.106434 0 1.014023 0 0 0.108181 0 1.015345 0 0.104058 0 0.103263 0.105346 0 1.012613 0
|
| 64 |
+
H H15 1 0.90173077 0.61628535 0.81348023 1 0 0.096766 0 0.953931 0 0 0.106371 0 1.014112 0 0 0.108119 0 1.015433 0 0.103827 0 0.103243 0.105282 0 1.012701 0
|
| 65 |
+
H H16 1 0.00402438 0.58354362 0.11195010 1 0 0.093167 0 0.953559 0 0 0.107348 0 1.007345 0 0 0.108848 0 1.008438 0 0.093724 0 0.10329 0.106472 0 1.00648 0
|
| 66 |
+
H H17 1 0.99597985 0.41646473 0.88804746 1 0 0.093227 0 0.9535 0 0 0.107351 0 1.007351 0 0 0.108848 0 1.008451 0 0.093851 0 0.10328 0.106479 0 1.006489 0
|
| 67 |
+
H H18 1 0.13249376 0.67248927 0.95763731 1 0 0.093303 0 0.975616 0 0 0.096144 0 1.053655 0 0 0.101106 0 1.049639 0 0.091745 0 0.098317 0.093295 0 1.055316 0
|
| 68 |
+
H H19 1 0.86750834 0.32751909 0.04235729 1 0 0.093152 0 0.975679 0 0 0.09604 0 1.053689 0 0 0.101008 0 1.049668 0 0.09184 0 0.098273 0.093189 0 1.055353 0
|
| 69 |
+
H H20 1 0.32204441 0.26955854 0.10737692 1 0 0.116585 0 0.983606 0 0 0.122514 0 1.050803 0 0 0.12526 0 1.049107 0 0.130119 0 0.107288 0.120472 0 1.052386 0
|
| 70 |
+
H H21 1 0.67795255 0.73044561 0.89262014 1 0 0.116541 0 0.983698 0 0 0.122485 0 1.050878 0 0 0.125233 0 1.049179 0 0.130002 0 0.107273 0.120444 0 1.052459 0
|
| 71 |
+
H H22 1 0.64650389 0.34443764 0.83735757 1 0 0.073564 0 0.961926 0 0 0.077286 0 1.036525 0 0 0.08176 0 1.032381 0 0.106835 0 0.108096 0.073223 0 1.041444 0
|
| 72 |
+
H H23 1 0.35348851 0.65556398 0.16262860 1 0 0.07354 0 0.961993 0 0 0.077341 0 1.03648 0 0 0.081812 0 1.03234 0 0.106973 0 0.108074 0.07327 0 1.041407 0
|
| 73 |
+
H H24 1 0.54762880 0.54554629 0.75770824 1 0 0.09543 0 0.942308 0 0 0.10209 0 1.007044 0 0 0.104801 0 1.004922 0 0.091917 0 0.119048 0.10019 0 1.008088 0
|
| 74 |
+
H H25 1 0.45236315 0.45446038 0.24228024 1 0 0.095394 0 0.942186 0 0 0.102069 0 1.006963 0 0 0.104727 0 1.004901 0 0.092087 0 0.119033 0.100161 0 1.008017 0
|
| 75 |
+
H H26 1 0.68524726 0.16382895 0.03166483 1 0 0.103583 0 0.971031 0 0 0.106072 0 1.049277 0 0 0.111798 0 1.043448 0 0.104811 0 0.102432 0.10202 0 1.053452 0
|
| 76 |
+
H H27 1 0.31475378 0.83616510 0.96832897 1 0 0.103583 0 0.970985 0 0 0.106027 0 1.049287 0 0 0.111762 0 1.043452 0 0.10502 0 0.102389 0.101969 0 1.053458 0
|
| 77 |
+
H H28 1 0.68296625 0.01480773 0.92571744 1 0 0.109319 0 0.936956 0 0 0.119691 0 0.993342 0 0 0.122435 0 0.992482 0 0.078583 0 0.109832 0.117924 0 0.993623 0
|
| 78 |
+
H H29 1 0.31702747 0.98517875 0.07428791 1 0 0.109322 0 0.937058 0 0 0.119689 0 0.993452 0 0 0.12243 0 0.992596 0 0.078671 0 0.109794 0.117915 0 0.993737 0
|
| 79 |
+
H H30 1 0.83571227 0.82162575 0.97288659 1 0 0.095682 0 0.949005 0 0 0.108717 0 1.005061 0 0 0.11107 0 1.004772 0 0.110984 0 0.104216 0.107093 0 1.005201 0
|
| 80 |
+
H H31 1 0.16427136 0.17836241 0.02713132 1 0 0.095659 0 0.949017 0 0 0.108678 0 1.005127 0 0 0.111049 0 1.004814 0 0.110887 0 0.104174 0.10707 0 1.005252 0
|
| 81 |
+
H H32 1 0.99759493 0.77720761 0.12576367 1 0 0.087841 0 0.973518 0 0 0.094175 0 1.05011 0 0 0.099318 0 1.045235 0 0.083237 0 0.099544 0.09046 0 1.053658 0
|
| 82 |
+
H H33 1 0.00239146 0.22278560 0.87424717 1 0 0.087774 0 0.973561 0 0 0.094138 0 1.050112 0 0 0.099287 0 1.045231 0 0.082743 0 0.099487 0.09042 0 1.05367 0
|
| 83 |
+
H H34 1 0.09299209 0.98444429 0.36851959 1 0 0.113328 0 0.960211 0 0 0.11866 0 1.024231 0 0 0.121623 0 1.020841 0 0.161921 0 0.123194 0.116636 0 1.026753 0
|
| 84 |
+
H H35 1 0.90700682 0.01554976 0.63148201 1 0 0.113291 0 0.960236 0 0 0.118571 0 1.024307 0 0 0.121534 0 1.020916 0 0.161991 0 0.123141 0.116549 0 1.026824 0
|
| 85 |
+
H H36 1 0.94326159 0.17653006 0.32092547 1 0 0.095241 0 0.935122 0 0 0.103371 0 1.000714 0 0 0.105948 0 0.998066 0 0.122762 0 0.125092 0.10152 0 1.00249 0
|
| 86 |
+
H H37 1 0.05673682 0.82346567 0.67907742 1 0 0.095228 0 0.935205 0 0 0.103338 0 1.000809 0 0 0.105914 0 0.998165 0 0.122628 0 0.125093 0.101492 0 1.002582 0
|
| 87 |
+
H H38 1 0.85009412 0.33684574 0.38904171 1 0 0.083909 0 1.006782 0 0 0.091112 0 1.078959 0 0 0.093094 0 1.078257 0 0.079834 0 0.091919 0.089618 0 1.079661 0
|
| 88 |
+
H H39 1 0.14992082 0.66315167 0.61097004 1 0 0.083931 0 1.006705 0 0 0.091113 0 1.078925 0 0 0.093099 0 1.078215 0 0.079817 0 0.091867 0.089619 0 1.079629 0
|
| 89 |
+
H H40 1 0.09879121 0.28293269 0.45925458 1 0 0.111965 0 0.984156 0 0 0.118688 0 1.049412 0 0 0.121356 0 1.047537 0 0.12781 0 0.102044 0.116921 0 1.050533 0
|
| 90 |
+
H H41 1 0.90122643 0.71706641 0.54075677 1 0 0.112049 0 0.984192 0 0 0.118797 0 1.049414 0 0 0.121471 0 1.047525 0 0.127471 0 0.102084 0.117029 0 1.050535 0
|
| 91 |
+
H H42 1 0.40027142 0.57870783 0.41456554 1 0 0.095259 0 0.943415 0 0 0.107517 0 1.001089 0 0 0.109964 0 0.998224 0 0.163654 0 0.13593 0.105122 0 1.00432 0
|
| 92 |
+
H H43 1 0.59973237 0.42130557 0.58542896 1 0 0.095243 0 0.943552 0 0 0.107506 0 1.001205 0 0 0.10995 0 0.998343 0 0.163847 0 0.135937 0.105114 0 1.004427 0
|
| 93 |
+
H H44 1 0.89346220 0.67603787 0.27872089 1 0 0.108722 0 0.974343 0 0 0.115836 0 1.04529 0 0 0.11956 0 1.041494 0 0.087102 0 0.100157 0.11309 0 1.04824 0
|
| 94 |
+
H H45 1 0.10654104 0.32395954 0.72127995 1 0 0.108825 0 0.974368 0 0 0.115912 0 1.04534 0 0 0.119638 0 1.041546 0 0.087001 0 0.100164 0.113165 0 1.048288 0
|
| 95 |
+
H H46 1 0.75000872 0.52896510 0.29871980 1 0 0.092878 0 0.965081 0 0 0.104082 0 1.025242 0 0 0.106239 0 1.025206 0 0.079645 0 0.093352 0.102038 0 1.026671 0
|
| 96 |
+
H H47 1 0.24999896 0.47102811 0.70128760 1 0 0.092928 0 0.965035 0 0 0.104121 0 1.025202 0 0 0.10628 0 1.025166 0 0.079729 0 0.093346 0.102067 0 1.026641 0
|
| 97 |
+
C C48 1 0.15581764 0.42110955 0.11939202 1 0 -0.0504 0 3.733178 0 0 -0.063745 0 3.982154 0 0 -0.066884 0 4.006581 0 -0.03643 0 -0.081149 -0.061652 0 3.966198 0
|
| 98 |
+
C C49 1 0.84418922 0.57889712 0.88060566 1 0 -0.050223 0 3.733213 0 0 -0.063594 0 3.982172 0 0 -0.066731 0 4.006599 0 -0.036812 0 -0.081102 -0.061501 0 3.966213 0
|
| 99 |
+
C C50 1 0.10277547 0.53543218 0.07717473 1 0 -0.040931 0 3.758365 0 0 -0.055955 0 4.001336 0 0 -0.057822 0 4.026164 0 -0.08579 0 -0.080899 -0.05352 0 3.986384 0
|
| 100 |
+
C C51 1 0.89722983 0.46457617 0.92282124 1 0 -0.041111 0 3.758544 0 0 -0.056092 0 4.00154 0 0 -0.057964 0 4.026375 0 -0.085316 0 -0.080865 -0.053662 0 3.986591 0
|
| 101 |
+
C C52 1 0.17285879 0.58483418 0.99212355 1 0 -0.162945 0 3.76716 0 0 -0.178782 0 4.01787 0 0 -0.183559 0 4.038421 0 -0.020699 0 -0.094397 -0.176799 0 4.006711 0
|
| 102 |
+
C C53 1 0.82714118 0.41517417 0.00787116 1 0 -0.162648 0 3.767193 0 0 -0.178504 0 4.017827 0 0 -0.183284 0 4.038382 0 -0.020772 0 -0.094376 -0.176521 0 4.00667 0
|
| 103 |
+
C C54 1 0.29958187 0.52124533 0.94659017 1 0 0.152355 0 3.772338 0 0 0.152847 0 4.001364 0 0 0.154947 0 4.025394 0 0.431538 0 0.105658 0.150831 0 3.986691 0
|
| 104 |
+
C C55 1 0.70041729 0.47876218 0.05340625 1 0 0.152457 0 3.772491 0 0 0.152897 0 4.001476 0 0 0.155003 0 4.025507 0 0.431951 0 0.10574 0.150877 0 3.986806 0
|
| 105 |
+
C C56 1 0.35509446 0.40583658 0.98950838 1 0 0.157308 0 3.76687 0 0 0.16285 0 4.004796 0 0 0.164202 0 4.027565 0 0.443494 0 0.113886 0.163137 0 3.988721 0
|
| 106 |
+
C C57 1 0.64490682 0.59417093 0.01048639 1 0 0.157113 0 3.766866 0 0 0.162754 0 4.00466 0 0 0.164103 0 4.02743 0 0.443223 0 0.113836 0.16304 0 3.988587 0
|
| 107 |
+
C C58 1 0.27869480 0.35721783 0.07585125 1 0 -0.121413 0 3.692199 0 0 -0.142465 0 3.940334 0 0 -0.14577 0 3.961442 0 -0.037191 0 -0.079705 -0.141897 0 3.926646 0
|
| 108 |
+
C C59 1 0.72130461 0.64278884 0.92414299 1 0 -0.121419 0 3.692268 0 0 -0.142504 0 3.940381 0 0 -0.145807 0 3.961484 0 -0.036982 0 -0.079721 -0.141932 0 3.926686 0
|
| 109 |
+
C C60 1 0.54612307 0.39337608 0.86982627 1 0 0.083036 0 3.718418 0 0 0.0585 0 3.9849 0 0 0.059449 0 4.000433 0 0.56687 0 0.05238 0.056681 0 3.977339 0
|
| 110 |
+
C C61 1 0.45387609 0.60663143 0.13016401 1 0 0.082849 0 3.718619 0 0 0.058267 0 3.985137 0 0 0.05922 0 4.00065 0 0.566941 0 0.052241 0.056443 0 3.977585 0
|
| 111 |
+
C C62 1 0.49184665 0.50601106 0.82444166 1 0 0.095625 0 3.640414 0 0 0.062791 0 3.895557 0 0 0.068616 0 3.908877 0 0.544437 0 0.054018 0.060016 0 3.886633 0
|
| 112 |
+
C C63 1 0.50815031 0.49399308 0.17555079 1 0 0.095724 0 3.640529 0 0 0.062824 0 3.89571 0 0 0.068694 0 3.909044 0 0.544163 0 0.054081 0.060086 0 3.88672 0
|
| 113 |
+
C C64 1 0.84410638 0.05544170 0.13814381 1 0 0.170305 0 3.726779 0 0 0.171011 0 3.957835 0 0 0.172539 0 3.980784 0 0.43188 0 0.110743 0.169571 0 3.942999 0
|
| 114 |
+
C C65 1 0.15589573 0.94455235 0.86185684 1 0 0.170269 0 3.72692 0 0 0.170955 0 3.957976 0 0 0.172481 0 3.980932 0 0.431853 0 0.110676 0.169517 0 3.943132 0
|
| 115 |
+
C C66 1 0.75379969 0.07920759 0.05137665 1 0 -0.12539 0 3.702294 0 0 -0.144532 0 3.951219 0 0 -0.147388 0 3.969591 0 -0.002765 0 -0.082909 -0.142635 0 3.938803 0
|
| 116 |
+
C C67 1 0.24619735 0.92078562 0.94862133 1 0 -0.125334 0 3.702268 0 0 -0.144415 0 3.951152 0 0 -0.147277 0 3.969513 0 -0.003294 0 -0.082836 -0.14252 0 3.938755 0
|
| 117 |
+
C C68 1 0.75169927 0.99589860 0.99313031 1 0 -0.023181 0 3.689169 0 0 -0.037185 0 3.934055 0 0 -0.03874 0 3.954902 0 -0.006295 0 -0.071979 -0.035551 0 3.918655 0
|
| 118 |
+
C C69 1 0.24828950 0.00409377 0.00687516 1 0 -0.023263 0 3.689593 0 0 -0.037258 0 3.934446 0 0 -0.038814 0 3.955299 0 -0.006041 0 -0.071931 -0.03562 0 3.919048 0
|
| 119 |
+
C C70 1 0.83924745 0.88621406 0.01979032 1 0 -0.025023 0 3.714308 0 0 -0.042341 0 3.962265 0 0 -0.042815 0 3.983501 0 -0.031719 0 -0.075865 -0.041455 0 3.947046 0
|
| 120 |
+
C C71 1 0.16074552 0.11377494 0.98022083 1 0 -0.024972 0 3.714667 0 0 -0.042298 0 3.962625 0 0 -0.042782 0 3.983859 0 -0.032345 0 -0.07586 -0.041428 0 3.947397 0
|
| 121 |
+
C C72 1 0.92847820 0.86107937 0.10402092 1 0 -0.1393 0 3.738469 0 0 -0.159011 0 3.990658 0 0 -0.163192 0 4.010588 0 -0.07702 0 -0.084721 -0.156173 0 3.977288 0
|
| 122 |
+
C C73 1 0.07151270 0.13891300 0.89598827 1 0 -0.139288 0 3.738587 0 0 -0.158975 0 3.990783 0 0 -0.163158 0 4.010715 0 -0.07541 0 -0.084671 -0.156126 0 3.977386 0
|
| 123 |
+
C C74 1 0.93326976 0.94455824 0.16489020 1 0 0.169039 0 3.739744 0 0 0.168422 0 3.972868 0 0 0.170321 0 3.996809 0 0.446349 0 0.111913 0.166955 0 3.957207 0
|
| 124 |
+
C C75 1 0.06672765 0.05544085 0.83511223 1 0 0.169138 0 3.739455 0 0 0.168443 0 3.972719 0 0 0.170338 0 3.99666 0 0.446016 0 0.111933 0.16698 0 3.957053 0
|
| 125 |
+
C C76 1 0.02377548 0.00300428 0.30173881 1 0 0.125571 0 3.604209 0 0 0.090561 0 3.862082 0 0 0.097226 0 3.870744 0 0.571347 0 0.057838 0.085679 0 3.856927 0
|
| 126 |
+
C C77 1 0.97622055 0.99699229 0.69826255 1 0 0.125599 0 3.604232 0 0 0.090625 0 3.862096 0 0 0.097296 0 3.870744 0 0.571244 0 0.057817 0.085744 0 3.856936 0
|
| 127 |
+
C C78 1 0.93765176 0.11174741 0.27500161 1 0 0.122452 0 3.628698 0 0 0.085971 0 3.893378 0 0 0.092904 0 3.900771 0 0.518548 0 0.056479 0.081435 0 3.888141 0
|
| 128 |
+
C C79 1 0.06234690 0.88824748 0.72499910 1 0 0.122421 0 3.628839 0 0 0.085954 0 3.893464 0 0 0.092893 0 3.900848 0 0.518562 0 0.056492 0.081414 0 3.888227 0
|
| 129 |
+
C C80 1 0.91830481 0.39787704 0.37814432 1 0 -0.079305 0 3.780957 0 0 -0.09476 0 4.037412 0 0 -0.096963 0 4.06045 0 -0.094996 0 -0.101629 -0.092834 0 4.021255 0
|
| 130 |
+
C C81 1 0.08170431 0.60212206 0.62186517 1 0 -0.079272 0 3.780844 0 0 -0.094683 0 4.037233 0 0 -0.096908 0 4.060312 0 -0.095138 0 -0.101529 -0.092759 0 4.021069 0
|
| 131 |
+
C C82 1 0.05775163 0.36692728 0.41799472 1 0 -0.134036 0 3.725116 0 0 -0.151544 0 3.97249 0 0 -0.154606 0 3.993533 0 -0.023489 0 -0.092323 -0.149386 0 3.95785 0
|
| 132 |
+
C C83 1 0.94225542 0.63307518 0.58201128 1 0 -0.134326 0 3.725229 0 0 -0.151901 0 3.972643 0 0 -0.15496 0 3.993665 0 -0.02227 0 -0.092519 -0.149742 0 3.958002 0
|
| 133 |
+
C C84 1 0.13901008 0.44932760 0.40359758 1 0 0.156037 0 3.770378 0 0 0.150823 0 4.007519 0 0 0.153878 0 4.032342 0 0.379629 0 0.096 0.148999 0 3.990471 0
|
| 134 |
+
C C85 1 0.86100305 0.55067233 0.59640850 1 0 0.156413 0 3.770372 0 0 0.151186 0 4.007473 0 0 0.154274 0 4.032296 0 0.378622 0 0.096265 0.149366 0 3.990424 0
|
| 135 |
+
C C86 1 0.08191987 0.55953796 0.35229670 1 0 0.122282 0 3.848864 0 0 0.123492 0 4.087659 0 0 0.125001 0 4.112411 0 0.430463 0 0.079744 0.122538 0 4.070702 0
|
| 136 |
+
C C87 1 0.91808793 0.44046198 0.64770581 1 0 0.122202 0 3.849024 0 0 0.123393 0 4.087832 0 0 0.124903 0 4.112578 0 0.431024 0 0.079677 0.122433 0 4.070872 0
|
| 137 |
+
C C88 1 0.30071134 0.55426889 0.40086564 1 0 0.250308 0 3.65526 0 0 0.190825 0 3.928637 0 0 0.205905 0 3.939998 0 0.994698 0 0.158027 0.181236 0 3.920986 0
|
| 138 |
+
C C89 1 0.69929734 0.44573525 0.59913156 1 0 0.250302 0 3.655443 0 0 0.190768 0 3.928827 0 0 0.205873 0 3.940203 0 0.994626 0 0.157988 0.181183 0 3.921168 0
|
| 139 |
+
C C90 1 0.94048801 0.59030347 0.31459698 1 0 -0.147005 0 3.760848 0 0 -0.166344 0 4.014392 0 0 -0.167698 0 4.032364 0 -0.070128 0 -0.097714 -0.165184 0 4.001752 0
|
| 140 |
+
C C91 1 0.05952079 0.40969310 0.68540907 1 0 -0.147201 0 3.760675 0 0 -0.166556 0 4.014284 0 0 -0.167901 0 4.032233 0 -0.070261 0 -0.097773 -0.165402 0 4.001659 0
|
| 141 |
+
C C92 1 0.86052453 0.50759523 0.32731958 1 0 -0.074354 0 3.773704 0 0 -0.092537 0 4.030422 0 0 -0.094752 0 4.052744 0 -0.040426 0 -0.103715 -0.090846 0 4.015481 0
|
| 142 |
+
C C93 1 0.13948434 0.49240471 0.67268672 1 0 -0.074297 0 3.773542 0 0 -0.092465 0 4.030248 0 0 -0.09468 0 4.052574 0 -0.040531 0 -0.103666 -0.090762 0 4.015301 0
|
| 143 |
+
N N94 1 0.84603064 0.13859583 0.19665972 1 0 -0.322569 0 3.34995 0 0 -0.261645 0 3.656336 0 0 -0.263389 0 3.657752 0 -1.203578 0 -0.360338 -0.260226 0 3.654499 0
|
| 144 |
+
N N95 1 0.15396915 0.86140243 0.80334041 1 0 -0.322515 0 3.350281 0 0 -0.26153 0 3.656579 0 0 -0.263265 0 3.657989 0 -1.203662 0 -0.360266 -0.260114 0 3.654743 0
|
| 145 |
+
N N96 1 0.02217400 0.91940757 0.24924716 1 0 -0.301868 0 3.324333 0 0 -0.238045 0 3.632767 0 0 -0.241904 0 3.635694 0 -1.195954 0 -0.35257 -0.235795 0 3.630364 0
|
| 146 |
+
N N97 1 0.97782260 0.08059069 0.75075314 1 0 -0.301908 0 3.324161 0 0 -0.238062 0 3.632609 0 0 -0.241906 0 3.635501 0 -1.195748 0 -0.352538 -0.235813 0 3.6302 0
|
| 147 |
+
N N98 1 0.48118272 0.34339442 0.95110466 1 0 -0.260854 0 2.998851 0 0 -0.234729 0 3.264664 0 0 -0.238634 0 3.275626 0 -1.147171 0 -0.287135 -0.2329 0 3.258068 0
|
| 148 |
+
N N99 1 0.51881399 0.65661056 0.04888690 1 0 -0.260566 0 2.998784 0 0 -0.234463 0 3.264576 0 0 -0.238366 0 3.275538 0 -1.147371 0 -0.286939 -0.232633 0 3.257979 0
|
| 149 |
+
N N100 1 0.37172360 0.57001804 0.86263137 1 0 -0.307098 0 3.37211 0 0 -0.241291 0 3.675067 0 0 -0.246818 0 3.679688 0 -1.202815 0 -0.353891 -0.238518 0 3.670888 0
|
| 150 |
+
N N101 1 0.62827393 0.42998779 0.13736310 1 0 -0.307251 0 3.372526 0 0 -0.241387 0 3.67547 0 0 -0.246922 0 3.680082 0 -1.202863 0 -0.354016 -0.23861 0 3.671291 0
|
| 151 |
+
N N102 1 0.18647321 0.62301912 0.35131710 1 0 -0.432128 0 3.366995 0 0 -0.364747 0 3.693365 0 0 -0.378138 0 3.698464 0 -1.222021 0 -0.394078 -0.356127 0 3.689154 0
|
| 152 |
+
N N103 1 0.81353353 0.37698082 0.64868086 1 0 -0.432017 0 3.367001 0 0 -0.364614 0 3.693371 0 0 -0.377996 0 3.698432 0 -1.222244 0 -0.394078 -0.355993 0 3.689153 0
|
| 153 |
+
N N104 1 0.27750747 0.44970114 0.43281096 1 0 -0.32181 0 3.363611 0 0 -0.258753 0 3.593693 0 0 -0.276755 0 3.607892 0 -1.287598 0 -0.370965 -0.24671 0 3.58383 0
|
| 154 |
+
N N105 1 0.72250146 0.55030216 0.56719097 1 0 -0.322018 0 3.363672 0 0 -0.258874 0 3.593648 0 0 -0.27695 0 3.607904 0 -1.28767 0 -0.370989 -0.24683 0 3.583782 0
|
| 155 |
+
O O106 1 0.64486139 0.72434450 0.22585519 1 0 -0.647802 0 1.455641 0 0 -0.632858 0 1.695069 0 0 -0.657826 0 1.688387 0 -0.793378 0 -0.495346 -0.614876 0 1.700694 0
|
| 156 |
+
O O107 1 0.35513715 0.27564366 0.77414810 1 0 -0.647778 0 1.455711 0 0 -0.632797 0 1.695115 0 0 -0.657766 0 1.688444 0 -0.793602 0 -0.49537 -0.614811 0 1.700737 0
|
| 157 |
+
O O108 1 0.71294015 0.83762812 0.38224267 1 0 -0.781122 0 1.635897 0 0 -0.777636 0 1.917318 0 0 -0.809896 0 1.907366 0 -0.928356 0 -0.550001 -0.754162 0 1.924506 0
|
| 158 |
+
O O109 1 0.28705938 0.16237098 0.61775349 1 0 -0.78108 0 1.635881 0 0 -0.777589 0 1.917319 0 0 -0.809849 0 1.907365 0 -0.928545 0 -0.549993 -0.754114 0 1.924508 0
|
| 159 |
+
O O110 1 0.56711614 0.04121110 0.57517826 1 0 -1.218958 0 1.878359 0 0 -1.197601 0 2.159341 0 0 -1.246257 0 2.159054 0 -1.239416 0 -0.61951 -1.160881 0 2.158857 0
|
| 160 |
+
O O111 1 0.43288020 0.95878800 0.42482038 1 0 -1.218978 0 1.878444 0 0 -1.19762 0 2.159414 0 0 -1.24627 0 2.159127 0 -1.239397 0 -0.619478 -1.160898 0 2.158927 0
|
| 161 |
+
O O112 1 0.50860105 0.72776523 0.43666215 1 0 -0.917237 0 1.736802 0 0 -0.905014 0 2.022303 0 0 -0.944345 0 2.013652 0 -1.05234 0 -0.589542 -0.876351 0 2.02821 0
|
| 162 |
+
O O113 1 0.49139848 0.27223387 0.56333710 1 0 -0.917179 0 1.736717 0 0 -0.904942 0 2.022233 0 0 -0.944272 0 2.013571 0 -1.052351 0 -0.589536 -0.876281 0 2.028133 0
|
| 163 |
+
O O114 1 0.54378863 0.96213890 0.23100807 1 0 -0.856086 0 1.717293 0 0 -0.849649 0 2.003091 0 0 -0.891958 0 1.999462 0 -0.988182 0 -0.582344 -0.81918 0 2.006271 0
|
| 164 |
+
O O115 1 0.45620659 0.03785684 0.76899269 1 0 -0.856098 0 1.717292 0 0 -0.849665 0 2.003105 0 0 -0.89197 0 1.999465 0 -0.98813 0 -0.582334 -0.8192 0 2.006291 0
|
| 165 |
+
O O116 1 0.66595186 0.06676139 0.38649717 1 0 -0.950162 0 1.864493 0 0 -0.940923 0 2.161863 0 0 -0.984526 0 2.160066 0 -1.063257 0 -0.596204 -0.90922 0 2.16338 0
|
| 166 |
+
O O117 1 0.33404261 0.93323686 0.61350093 1 0 -0.950113 0 1.864384 0 0 -0.940872 0 2.161734 0 0 -0.984524 0 2.160051 0 -1.063431 0 -0.596212 -0.909173 0 2.163252 0
|
| 167 |
+
O O118 1 0.48295275 0.80507821 0.79132318 1 0 -0.724322 0 1.709509 0 0 -0.701524 0 2.023211 0 0 -0.723692 0 2.005273 0 -0.875792 0 -0.532922 -0.686472 0 2.03562 0
|
| 168 |
+
O O119 1 0.51704779 0.19491752 0.20867269 1 0 -0.724262 0 1.709436 0 0 -0.701435 0 2.023078 0 0 -0.723603 0 2.005141 0 -0.875714 0 -0.532893 -0.686383 0 2.035485 0
|
| 169 |
+
O O120 1 0.60809522 0.82903003 0.58844028 1 0 -0.95494 0 1.798144 0 0 -0.946194 0 2.089392 0 0 -0.988638 0 2.084826 0 -1.073753 0 -0.598402 -0.914682 0 2.092236 0
|
| 170 |
+
O O121 1 0.39190081 0.17096654 0.41155724 1 0 -0.954927 0 1.798161 0 0 -0.946211 0 2.089496 0 0 -0.988626 0 2.084854 0 -1.073747 0 -0.598414 -0.914695 0 2.092331 0
|
| 171 |
+
O O122 1 0.62021073 0.30037032 0.36035005 1 0 -0.72309 0 1.554695 0 0 -0.706895 0 1.839909 0 0 -0.728393 0 1.824395 0 -0.877117 0 -0.527504 -0.692893 0 1.851695 0
|
| 172 |
+
O O123 1 0.37978850 0.69962625 0.63964807 1 0 -0.723153 0 1.554618 0 0 -0.706953 0 1.839795 0 0 -0.728442 0 1.824281 0 -0.877099 0 -0.527545 -0.692947 0 1.851578 0
|
| 173 |
+
O O124 1 0.78763069 0.17858788 0.52183409 1 0 -0.678396 0 1.512587 0 0 -0.668803 0 1.790215 0 0 -0.692082 0 1.778042 0 -0.818227 0 -0.500496 -0.653323 0 1.799158 0
|
| 174 |
+
O O125 1 0.21236327 0.82141205 0.47816455 1 0 -0.678429 0 1.512558 0 0 -0.668847 0 1.790174 0 0 -0.692124 0 1.778006 0 -0.818225 0 -0.500504 -0.65337 0 1.799118 0
|
| 175 |
+
O O126 1 0.35574560 0.81658804 0.26149813 1 0 -0.770528 0 1.700927 0 0 -0.755528 0 2.030864 0 0 -0.779734 0 2.012536 0 -0.897975 0 -0.547883 -0.738685 0 2.043681 0
|
| 176 |
+
O O127 1 0.64425205 0.18341022 0.73850211 1 0 -0.770508 0 1.70091 0 0 -0.755463 0 2.030781 0 0 -0.779661 0 2.012437 0 -0.897941 0 -0.547909 -0.738624 0 2.043597 0
|
| 177 |
+
O O128 1 0.72979588 0.88642102 0.76054936 1 0 -0.668498 0 1.423366 0 0 -0.656615 0 1.664676 0 0 -0.68249 0 1.656769 0 -0.800931 0 -0.499574 -0.63838 0 1.67073 0
|
| 178 |
+
O O129 1 0.27020021 0.11357892 0.23944917 1 0 -0.668496 0 1.423188 0 0 -0.656604 0 1.664495 0 0 -0.682482 0 1.656594 0 -0.800608 0 -0.499577 -0.638368 0 1.670541 0
|
| 179 |
+
O O130 1 0.86396114 0.90942554 0.52140505 1 0 -0.638472 0 1.464993 0 0 -0.617866 0 1.705295 0 0 -0.641938 0 1.695613 0 -0.785371 0 -0.483856 -0.600878 0 1.712472 0
|
| 180 |
+
O O131 1 0.13603358 0.09057188 0.47859318 1 0 -0.638447 0 1.464861 0 0 -0.617873 0 1.705196 0 0 -0.641938 0 1.695503 0 -0.784816 0 -0.483816 -0.600882 0 1.712365 0
|
qmof_database/relaxed_structures/qmof-227bcd0.cif
ADDED
|
@@ -0,0 +1,111 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CuH7CN3O5
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.06836544
|
| 5 |
+
_cell_length_b 7.48233678
|
| 6 |
+
_cell_length_c 12.31679614
|
| 7 |
+
_cell_angle_alpha 90.00001742
|
| 8 |
+
_cell_angle_beta 90.00000556
|
| 9 |
+
_cell_angle_gamma 90.00001291
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CuH7CN3O5
|
| 12 |
+
_chemical_formula_sum 'Cu4 H28 C4 N12 O20'
|
| 13 |
+
_cell_volume 651.40936832
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_ddec_charge
|
| 28 |
+
_atom_site_hle17_ddec_spin_density
|
| 29 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 30 |
+
_atom_site_hle17_magmom
|
| 31 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 32 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 34 |
+
_atom_site_hse06_10hf_magmom
|
| 35 |
+
_atom_site_hse06_ddec_charge
|
| 36 |
+
_atom_site_hse06_ddec_spin_density
|
| 37 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 38 |
+
_atom_site_hse06_magmom
|
| 39 |
+
_atom_site_pbe_cm5_charge
|
| 40 |
+
_atom_site_pbe_ddec_charge
|
| 41 |
+
_atom_site_pbe_ddec_spin_density
|
| 42 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 43 |
+
_atom_site_pbe_magmom
|
| 44 |
+
Cu Cu0 1 0.74999949 0.31335924 0.37489470 1 0.921337 -0.711162 1.734025 -0.521 0.908954 -0.797689 2.121878 -0.639 1.00129 -0.868109 2.048571 -0.722 0.713808 0.848551 -0.740534 2.174257 -0.58
|
| 45 |
+
Cu Cu1 1 0.25000131 0.18664189 0.87488830 1 0.921389 -0.711143 1.734028 -0.521 0.909057 -0.797695 2.121829 -0.64 1.001382 -0.868117 2.048552 -0.722 0.713794 0.848618 -0.740516 2.174203 -0.58
|
| 46 |
+
Cu Cu2 1 0.24999994 0.68663820 0.62510436 1 0.921356 0.711159 1.734055 0.521 0.908971 0.797681 2.121879 0.639 1.001321 0.868106 2.048574 0.722 0.713832 0.848587 0.740534 2.174271 0.58
|
| 47 |
+
Cu Cu3 1 0.74999954 0.81335822 0.12511238 1 0.921408 0.71114 1.733998 0.521 0.909058 0.797696 2.121823 0.64 1.001371 0.868118 2.048553 0.722 0.713766 0.848614 0.740515 2.174199 0.58
|
| 48 |
+
H H4 1 0.75000097 0.82702097 0.36387821 1 0.045267 -0.005989 0.920954 -0.007 0.049988 -0.004575 0.992236 -0.006 0.048162 -0.003176 0.988177 -0.004 0.120855 0.05101 -0.005599 0.995402 -0.007
|
| 49 |
+
H H5 1 0.25000562 0.67297926 0.86385800 1 0.045427 -0.005991 0.920596 -0.007 0.050121 -0.004576 0.99194 -0.006 0.048298 -0.003176 0.987875 -0.004 0.120796 0.051141 -0.005599 0.995107 -0.007
|
| 50 |
+
H H6 1 0.24999988 0.17297914 0.63612410 1 0.045276 0.005993 0.920813 0.007 0.049992 0.004575 0.992113 0.006 0.048169 0.003176 0.988048 0.004 0.120818 0.051017 0.005599 0.99528 0.007
|
| 51 |
+
H H7 1 0.75000089 0.32702352 0.13614106 1 0.045435 0.005992 0.9206 0.007 0.050129 0.004576 0.991942 0.006 0.048306 0.003176 0.987881 0.004 0.120772 0.051146 0.0056 0.995112 0.007
|
| 52 |
+
H H8 1 0.42211322 0.39166632 0.30957578 1 0.339747 0.000642 0.89814 0.001 0.327348 -0.000224 0.960827 0.0 0.335261 -6.6e-05 0.955451 0.0 0.288745 0.321664 -0.000353 0.964947 0.0
|
| 53 |
+
H H9 1 0.57789181 0.10833352 0.80957747 1 0.33976 0.000642 0.898148 0.001 0.327374 -0.000224 0.960824 0.0 0.335268 -6.6e-05 0.955474 0.0 0.28876 0.321691 -0.000352 0.964947 0.0
|
| 54 |
+
H H10 1 0.92211290 0.60833382 0.69042491 1 0.339761 -0.000641 0.898121 -0.001 0.327345 0.000224 0.960839 0.0 0.335254 6.6e-05 0.955468 0.0 0.288733 0.321663 0.000353 0.964959 0.0
|
| 55 |
+
H H11 1 0.07789226 0.89166923 0.19042401 1 0.339716 -0.000642 0.898185 -0.001 0.327326 0.000224 0.960871 0.0 0.335224 6.6e-05 0.955518 0.0 0.288739 0.321641 0.000352 0.964993 0.0
|
| 56 |
+
H H12 1 0.57788763 0.60833245 0.69042409 1 0.339766 -0.000639 0.89811 -0.001 0.327352 0.000224 0.96082 0.0 0.335262 6.6e-05 0.955447 0.0 0.288742 0.32167 0.000353 0.964938 0.0
|
| 57 |
+
H H13 1 0.42210904 0.89166792 0.19042321 1 0.339743 -0.00064 0.898146 -0.001 0.327358 0.000223 0.960825 0.0 0.335256 6.6e-05 0.955469 0.0 0.288761 0.321673 0.000352 0.964946 0.0
|
| 58 |
+
H H14 1 0.07788654 0.39166763 0.30957496 1 0.339754 0.000639 0.898124 0.001 0.327353 -0.000224 0.960816 0.0 0.335267 -6.6e-05 0.955439 0.0 0.288741 0.321668 -0.000352 0.964936 0.0
|
| 59 |
+
H H15 1 0.92210860 0.10833355 0.80957667 1 0.339747 0.000638 0.898162 0.001 0.32736 -0.000224 0.960842 0.0 0.335254 -6.6e-05 0.955491 0.0 0.288755 0.321672 -0.000352 0.964968 0.0
|
| 60 |
+
H H16 1 0.41596895 0.36266864 0.44275245 1 0.343476 0.00029 0.907906 0.001 0.332194 -0.000464 0.967324 0.0 0.340339 -0.00026 0.962291 0.0 0.289056 0.326442 -0.000622 0.97109 0.0
|
| 61 |
+
H H17 1 0.58402620 0.13733510 0.94275660 1 0.343488 0.00029 0.907863 0.001 0.332198 -0.000464 0.967292 0.0 0.340344 -0.000259 0.962256 0.0 0.289049 0.326439 -0.000622 0.971055 0.0
|
| 62 |
+
H H18 1 0.91596861 0.63733016 0.55724743 1 0.343488 -0.000292 0.907889 -0.001 0.33221 0.000464 0.967293 0.0 0.340356 0.000259 0.962258 0.0 0.289048 0.326454 0.000622 0.971058 0.0
|
| 63 |
+
H H19 1 0.08402520 0.86266765 0.05724408 1 0.343498 -0.000291 0.907842 -0.001 0.332205 0.000464 0.967272 0.0 0.340352 0.000259 0.962237 0.0 0.289053 0.326446 0.000622 0.971035 0.0
|
| 64 |
+
H H20 1 0.58403190 0.63732746 0.55724742 1 0.343488 -0.000289 0.907902 -0.001 0.332212 0.000464 0.967301 0.0 0.340358 0.000259 0.962266 0.0 0.289042 0.326458 0.000622 0.971066 0.0
|
| 65 |
+
H H21 1 0.41597465 0.86266768 0.05724328 1 0.343485 -0.00029 0.907853 -0.001 0.332198 0.000464 0.967277 0.0 0.340344 0.000259 0.962241 0.0 0.28905 0.326437 0.000622 0.971039 0.0
|
| 66 |
+
H H22 1 0.08403082 0.36266861 0.44275244 1 0.343484 0.00029 0.907905 0.001 0.332204 -0.000464 0.967316 0.0 0.34035 -0.000259 0.962282 0.0 0.289055 0.326451 -0.000622 0.971081 0.0
|
| 67 |
+
H H23 1 0.91597565 0.13733380 0.94275661 1 0.343476 0.000288 0.907872 0.001 0.332185 -0.000464 0.967306 0.0 0.340331 -0.000259 0.96227 0.0 0.28905 0.326425 -0.000622 0.97107 0.0
|
| 68 |
+
H H24 1 0.41996702 0.18776342 0.36016923 1 0.340166 0.000346 0.909312 0.001 0.325512 -0.000478 0.97416 0.0 0.333589 -0.000262 0.968502 0.0 0.286282 0.319667 -0.000625 0.978473 0.0
|
| 69 |
+
H H25 1 0.58003520 0.31223771 0.86016781 1 0.340179 0.000347 0.909304 0.001 0.325493 -0.000478 0.974186 0.0 0.333579 -0.000262 0.968524 0.0 0.286256 0.319641 -0.000625 0.978501 0.0
|
| 70 |
+
H H26 1 0.91996674 0.81223672 0.63982984 1 0.340135 -0.000347 0.909363 -0.001 0.325476 0.000478 0.974219 0.0 0.333546 0.000262 0.968574 0.0 0.286249 0.319627 0.000625 0.978534 0.0
|
| 71 |
+
H H27 1 0.08003558 0.68776236 0.13983287 1 0.340188 -0.000347 0.909292 -0.001 0.32549 0.000478 0.974171 0.0 0.333607 0.000262 0.968469 0.0 0.286262 0.319636 0.000625 0.978489 0.0
|
| 72 |
+
H H28 1 0.58003383 0.81223401 0.63982902 1 0.340147 -0.000347 0.909356 -0.001 0.32549 0.000478 0.974201 0.0 0.333557 0.000262 0.968563 0.0 0.286257 0.319639 0.000625 0.978516 0.0
|
| 73 |
+
H H29 1 0.41996424 0.68776239 0.13983125 1 0.340162 -0.000348 0.909322 -0.001 0.325484 0.000478 0.974199 0.0 0.333577 0.000262 0.968528 0.0 0.286247 0.319631 0.000625 0.978515 0.0
|
| 74 |
+
H H30 1 0.08003270 0.18776339 0.36016922 1 0.340172 0.000348 0.90932 0.001 0.325518 -0.000478 0.974166 0.0 0.333594 -0.000262 0.968513 0.0 0.286279 0.319671 -0.000625 0.97848 0.0
|
| 75 |
+
H H31 1 0.91996527 0.31223908 0.86016863 1 0.340166 0.000344 0.909331 0.001 0.32548 -0.000478 0.974218 0.0 0.333567 -0.000262 0.968553 0.0 0.286261 0.31963 -0.000625 0.978532 0.0
|
| 76 |
+
C C32 1 0.74999954 0.68148489 0.34755492 1 0.560641 0.00153 3.857594 0.003 0.495032 0.00046 4.169362 0.002 0.532863 0.000669 4.166701 0.002 0.145364 0.469202 0.000202 4.170341 0.001
|
| 77 |
+
C C33 1 0.24999998 0.81852204 0.84753887 1 0.559278 0.001537 3.858017 0.003 0.49363 0.000462 4.169871 0.002 0.531461 0.00067 4.167244 0.002 0.144743 0.467799 0.000203 4.170821 0.001
|
| 78 |
+
C C34 1 0.25000273 0.31851656 0.65244657 1 0.560454 -0.001536 3.857617 -0.003 0.494834 -0.000459 4.169417 -0.002 0.532666 -0.000668 4.16676 -0.002 0.145314 0.469001 -0.000203 4.170396 -0.001
|
| 79 |
+
C C35 1 0.74999946 0.18147807 0.15246100 1 0.559234 -0.001541 3.858183 -0.003 0.49359 -0.000459 4.170025 -0.002 0.531419 -0.000669 4.167404 -0.002 0.144749 0.467753 -0.000204 4.170975 -0.001
|
| 80 |
+
N N36 1 0.74999948 0.13356772 0.59575727 1 0.681167 0.000708 4.161684 0.001 0.718847 0.000244 4.449181 0.001 0.746099 0.000263 4.458002 0.001 0.098024 0.700316 0.000229 4.442518 0.001
|
| 81 |
+
N N37 1 0.25000269 0.36642695 0.09575068 1 0.680991 0.000697 4.161609 0.001 0.718946 0.000243 4.448834 0.001 0.746083 0.000261 4.457769 0.001 0.098003 0.700499 0.00023 4.44205 0.001
|
| 82 |
+
N N38 1 0.24999571 0.86643239 0.40424341 1 0.68117 -0.000679 4.161608 -0.001 0.718869 -0.000245 4.449084 -0.001 0.746127 -0.00026 4.457888 -0.001 0.097988 0.700318 -0.000229 4.442465 -0.001
|
| 83 |
+
N N39 1 0.74999957 0.63357182 0.90424838 1 0.68114 -0.000688 4.161711 -0.001 0.718921 -0.000245 4.449101 -0.001 0.746108 -0.000258 4.457979 -0.001 0.097882 0.700369 -0.00023 4.442472 -0.001
|
| 84 |
+
N N40 1 0.47336552 0.31428139 0.37193938 1 -0.85745 -0.086682 2.981151 -0.103 -0.860008 -0.053683 3.237886 -0.065 -0.895369 -0.04308 3.221735 -0.055 -0.806557 -0.837526 -0.058993 3.250689 -0.069
|
| 85 |
+
N N41 1 0.52663670 0.18572108 0.87194030 1 -0.857478 -0.086689 2.981157 -0.103 -0.860062 -0.053684 3.237937 -0.065 -0.895426 -0.043081 3.22179 -0.055 -0.806552 -0.837576 -0.058998 3.250727 -0.069
|
| 86 |
+
N N42 1 0.97336520 0.68571743 0.62805970 1 -0.857452 0.086689 2.981173 0.103 -0.86002 0.053686 3.237932 0.065 -0.895387 0.043081 3.221794 0.055 -0.806527 -0.83754 0.058994 3.250742 0.069
|
| 87 |
+
N N43 1 0.02663711 0.81428032 0.12806118 1 -0.85746 0.086688 2.981085 0.103 -0.859993 0.053683 3.237891 0.065 -0.895381 0.04308 3.221679 0.055 -0.806533 -0.837504 0.058994 3.250679 0.069
|
| 88 |
+
N N44 1 0.52663533 0.68571739 0.62805968 1 -0.857476 0.086675 2.981148 0.103 -0.86004 0.053684 3.237906 0.065 -0.895407 0.043081 3.221766 0.055 -0.806542 -0.837561 0.058992 3.250715 0.069
|
| 89 |
+
N N45 1 0.47336274 0.81428037 0.12805957 1 -0.857453 0.086685 2.981101 0.103 -0.860033 0.053685 3.237868 0.065 -0.895392 0.043081 3.221708 0.055 -0.806543 -0.837544 0.058997 3.250655 0.069
|
| 90 |
+
N N46 1 0.02663423 0.31428134 0.37193936 1 -0.857504 -0.086678 2.981134 -0.103 -0.860065 -0.053683 3.237867 -0.065 -0.895427 -0.043081 3.221715 -0.055 -0.806572 -0.83758 -0.058992 3.250669 -0.069
|
| 91 |
+
N N47 1 0.97336374 0.18572112 0.87194032 1 -0.857442 -0.086672 2.981159 -0.103 -0.860019 -0.053682 3.237913 -0.065 -0.895382 -0.04308 3.221769 -0.055 -0.806559 -0.837528 -0.058994 3.250703 -0.069
|
| 92 |
+
O O48 1 0.75000372 0.02232036 0.67530714 1 -0.503461 -0.000634 1.797879 -0.001 -0.476836 -0.00067 1.996075 -0.001 -0.492127 -0.000384 1.988896 -0.001 -0.190768 -0.465145 -0.000956 2.000395 -0.001
|
| 93 |
+
O O49 1 0.24999847 0.47767693 0.17529738 1 -0.50337 -0.000641 1.797623 -0.001 -0.476698 -0.000669 1.995596 -0.001 -0.492064 -0.000385 1.988547 -0.001 -0.190707 -0.465045 -0.000958 1.999889 -0.001
|
| 94 |
+
O O50 1 0.24999713 0.97767842 0.32469354 1 -0.503385 0.000624 1.79783 0.001 -0.47679 0.000671 1.996035 0.001 -0.492111 0.000382 1.988875 0.001 -0.19073 -0.465099 0.000956 2.000358 0.001
|
| 95 |
+
O O51 1 0.74999955 0.52232185 0.82470168 1 -0.503461 0.000622 1.797964 0.001 -0.476661 0.000673 1.995937 0.001 -0.492014 0.000382 1.988845 0.001 -0.190623 -0.464979 0.000957 2.000261 0.001
|
| 96 |
+
O O52 1 0.74999953 0.57832992 0.43013399 1 -0.564176 -0.067849 2.11606 -0.092 -0.516608 -0.04781 2.374716 -0.071 -0.558224 -0.037767 2.368516 -0.059 -0.305844 -0.488516 -0.053315 2.378869 -0.076
|
| 97 |
+
O O53 1 0.25000283 0.92165957 0.93012370 1 -0.563903 -0.067838 2.116452 -0.092 -0.516256 -0.047805 2.375067 -0.071 -0.557868 -0.037763 2.368878 -0.059 -0.305787 -0.488159 -0.053313 2.3792 -0.076
|
| 98 |
+
O O54 1 0.25000132 0.42167019 0.56986669 1 -0.564189 0.067851 2.116106 0.092 -0.516621 0.047811 2.374775 0.071 -0.55824 0.037769 2.368579 0.059 -0.305894 -0.488532 0.053315 2.378935 0.076
|
| 99 |
+
O O55 1 0.74999802 0.07834188 0.06987536 1 -0.563875 0.067843 2.116497 0.092 -0.516224 0.047804 2.375102 0.071 -0.557833 0.037762 2.368916 0.059 -0.305771 -0.488126 0.053313 2.379235 0.076
|
| 100 |
+
O O56 1 0.74999664 0.07207093 0.49933039 1 -0.471503 -0.01215 1.76727 -0.017 -0.466451 -0.009474 1.989498 -0.014 -0.486926 -0.006466 1.98133 -0.01 -0.197554 -0.451613 -0.012298 1.994966 -0.017
|
| 101 |
+
O O57 1 0.25000701 0.42792074 0.99932172 1 -0.47145 -0.012139 1.767105 -0.017 -0.466523 -0.009484 1.989271 -0.014 -0.486927 -0.006467 1.981122 -0.01 -0.197585 -0.451722 -0.012311 1.994716 -0.017
|
| 102 |
+
O O58 1 0.24999572 0.92793051 0.50067030 1 -0.471549 0.012128 1.767239 0.017 -0.466496 0.009476 1.989446 0.014 -0.486965 0.006459 1.981268 0.01 -0.197576 -0.451657 0.012298 1.994918 0.017
|
| 103 |
+
O O59 1 0.74999808 0.57207670 0.00067815 1 -0.471531 0.012141 1.767051 0.017 -0.466543 0.009484 1.989255 0.014 -0.486969 0.006464 1.981093 0.01 -0.197583 -0.45169 0.01231 1.994706 0.017
|
| 104 |
+
O O60 1 0.74999811 0.62471924 0.25071397 1 -0.563155 0.059974 2.083252 0.08 -0.533316 0.041286 2.367807 0.059 -0.575614 0.032361 2.359459 0.049 -0.314298 -0.504193 0.047342 2.373361 0.065
|
| 105 |
+
O O61 1 0.24999715 0.87529445 0.75068984 1 -0.562099 0.059975 2.082979 0.08 -0.532199 0.041291 2.367472 0.059 -0.574512 0.032367 2.359176 0.049 -0.313701 -0.503079 0.047351 2.373001 0.065
|
| 106 |
+
O O62 1 0.25000274 0.37528220 0.74928671 1 -0.56295 -0.059973 2.083324 -0.08 -0.533081 -0.041285 2.367838 -0.059 -0.575383 -0.03236 2.359499 -0.049 -0.31418 -0.503957 -0.04734 2.373387 -0.065
|
| 107 |
+
O O63 1 0.74999804 0.12470566 0.24930922 1 -0.562086 -0.05998 2.083058 -0.08 -0.532194 -0.041293 2.367572 -0.059 -0.574505 -0.032368 2.359276 -0.049 -0.313699 -0.503069 -0.047352 2.373092 -0.065
|
| 108 |
+
O O64 1 0.74999668 0.29842530 0.61351438 1 -0.4381 0.001015 1.730442 0.001 -0.429854 0.000174 1.931818 0.0 -0.443265 0.000109 1.92699 0.0 -0.184592 -0.420231 0.000417 1.934981 0.0
|
| 109 |
+
O O65 1 0.24999843 0.20156936 0.11351011 1 -0.438036 0.001009 1.730753 0.001 -0.429932 0.000174 1.93208 0.0 -0.443284 0.000107 1.927289 0.0 -0.184582 -0.420315 0.000418 1.93518 0.0
|
| 110 |
+
O O66 1 0.24999710 0.70157481 0.38648712 1 -0.438109 -0.001007 1.730448 -0.001 -0.42986 -0.000176 1.931809 0.0 -0.443266 -0.000104 1.926968 0.0 -0.184573 -0.420224 -0.000417 1.934963 0.0
|
| 111 |
+
O O67 1 0.75000242 0.79843075 0.88649057 1 -0.438058 -0.001001 1.730619 -0.001 -0.42992 -0.000176 1.932015 0.0 -0.443295 -0.000104 1.927209 0.0 -0.184547 -0.420269 -0.000418 1.935146 0.0
|
qmof_database/relaxed_structures/qmof-2aec50f.cif
ADDED
|
@@ -0,0 +1,139 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Mn2H21C14NO10
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.71229738
|
| 5 |
+
_cell_length_b 10.24415475
|
| 6 |
+
_cell_length_c 11.12528931
|
| 7 |
+
_cell_angle_alpha 64.96208882
|
| 8 |
+
_cell_angle_beta 82.40192810
|
| 9 |
+
_cell_angle_gamma 65.17883098
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Mn2H21C14NO10
|
| 12 |
+
_chemical_formula_sum 'Mn4 H42 C28 N2 O20'
|
| 13 |
+
_cell_volume 908.85004025
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_ddec_charge
|
| 28 |
+
_atom_site_hle17_ddec_spin_density
|
| 29 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 30 |
+
_atom_site_hle17_magmom
|
| 31 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 32 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 34 |
+
_atom_site_hse06_10hf_magmom
|
| 35 |
+
_atom_site_hse06_ddec_charge
|
| 36 |
+
_atom_site_hse06_ddec_spin_density
|
| 37 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 38 |
+
_atom_site_hse06_magmom
|
| 39 |
+
_atom_site_pbe_cm5_charge
|
| 40 |
+
_atom_site_pbe_ddec_charge
|
| 41 |
+
_atom_site_pbe_ddec_spin_density
|
| 42 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 43 |
+
_atom_site_pbe_magmom
|
| 44 |
+
Mn Mn0 1 0.50000352 0.50000555 0.49999832 1 1.230919 4.790938 1.838715 4.661 1.08726 4.673058 2.35023 4.506 1.13991 4.737061 2.275464 4.585 0.618611 1.048649 4.604403 2.404611 4.421
|
| 45 |
+
Mn Mn1 1 0.54691212 0.10140910 0.64827301 1 1.241992 4.830961 1.693438 4.688 1.080618 4.731123 2.186554 4.548 1.140053 4.779165 2.111409 4.61 0.594706 1.034136 4.681598 2.242139 4.481
|
| 46 |
+
Mn Mn2 1 0.45309172 0.89858659 0.35172898 1 1.242057 4.830961 1.693306 4.688 1.08072 4.731127 2.186394 4.548 1.140155 4.779166 2.11125 4.61 0.594742 1.034244 4.681603 2.241982 4.481
|
| 47 |
+
Mn Mn3 1 0.50000272 0.00000033 0.99999802 1 1.015225 -1.131328 2.52242 -1.03 0.908201 -1.045541 3.097085 -0.988 0.964607 -1.050646 3.009156 -0.974 0.59318 0.878092 -1.057746 3.146774 -1.011
|
| 48 |
+
H H4 1 0.15925869 0.15305410 0.61173638 1 0.125978 1e-05 0.979049 0.001 0.131356 -0.000157 1.043891 0.0 0.135791 -0.000272 1.041883 0.0 0.112225 0.127527 -8.8e-05 1.046238 0.0
|
| 49 |
+
H H5 1 0.84072976 0.84694381 0.38826455 1 0.126066 3.9e-05 0.979009 0.001 0.131439 -0.000157 1.043854 0.0 0.135876 -0.000272 1.041837 0.0 0.112253 0.127602 -8.8e-05 1.046207 0.0
|
| 50 |
+
H H6 1 0.14929349 0.12051921 0.84902949 1 0.122242 -0.000591 0.945756 -0.001 0.129478 0.000159 1.007109 0.0 0.13373 4.7e-05 1.003573 0.0 0.113744 0.124737 0.000447 1.012525 0.0
|
| 51 |
+
H H7 1 0.85069789 0.87947400 0.15097205 1 0.122325 -0.000609 0.945723 -0.001 0.129509 0.000159 1.007136 0.0 0.133766 4.7e-05 1.003602 0.0 0.113778 0.124766 0.000447 1.012559 0.0
|
| 52 |
+
H H8 1 0.89971910 0.14601588 0.95930958 1 0.104581 0.000319 0.959658 0.001 0.115833 2.8e-05 1.019223 0.0 0.117937 2e-05 1.020312 0.0 0.110326 0.11374 0.000155 1.019604 0.0
|
| 53 |
+
H H9 1 0.10026135 0.85398905 0.04069038 1 0.10454 0.000307 0.959713 0.001 0.115799 2.8e-05 1.019261 0.0 0.117885 2e-05 1.020389 0.0 0.110314 0.113712 0.000156 1.019625 0.0
|
| 54 |
+
H H10 1 0.67279656 0.21568670 0.82546485 1 0.129092 -0.000777 0.948922 -0.001 0.132353 -9e-06 1.016547 0.0 0.137281 -0.000167 1.010722 0.0 0.140977 0.127683 0.000216 1.022573 0.0
|
| 55 |
+
H H11 1 0.32718899 0.78432656 0.17452418 1 0.12918 -0.000667 0.9488 -0.001 0.132426 -9e-06 1.016449 0.0 0.137357 -0.000168 1.010618 0.0 0.140992 0.127758 0.000216 1.022477 0.0
|
| 56 |
+
H H12 1 0.86819134 0.14009394 0.44991566 1 0.144775 6.7e-05 0.937946 0.001 0.163377 0.000115 0.998761 0.001 0.166095 -7e-05 0.997384 0.0 0.105563 0.160737 0.000427 1.000358 0.001
|
| 57 |
+
H H13 1 0.13180053 0.85990875 0.55007499 1 0.144828 8.7e-05 0.937849 0.001 0.163454 0.000114 0.998637 0.001 0.166173 -7e-05 0.997261 0.0 0.105594 0.160816 0.000427 1.000231 0.001
|
| 58 |
+
H H14 1 0.03944429 0.17358328 0.42098480 1 0.136655 -0.000174 0.954252 0.0 0.155557 -0.00018 1.014694 0.0 0.157739 -0.00021 1.014071 0.0 0.099972 0.153541 -0.000141 1.015389 0.0
|
| 59 |
+
H H15 1 0.96055051 0.82641707 0.57901184 1 0.136637 -0.000157 0.954227 0.0 0.15556 -0.00018 1.014662 0.0 0.157742 -0.000209 1.01404 0.0 0.099973 0.153534 -0.000141 1.015366 0.0
|
| 60 |
+
H H16 1 0.85469006 0.33479874 0.38794060 1 0.13647 0.000156 0.959998 0.001 0.152446 0.000242 1.027206 0.001 0.155197 2.6e-05 1.025878 0.001 0.101137 0.149704 0.000607 1.028665 0.001
|
| 61 |
+
H H17 1 0.14530484 0.66520397 0.61205423 1 0.136449 0.000175 0.960075 0.001 0.152451 0.000242 1.027255 0.001 0.155198 2.6e-05 1.025926 0.001 0.101165 0.149713 0.000606 1.028705 0.001
|
| 62 |
+
H H18 1 0.66397699 0.65527625 0.04008309 1 0.14786 0.000604 0.967863 0.0 0.16605 0.000762 1.022864 0.001 0.169339 0.000568 1.021368 0.0 0.102127 0.162998 0.001049 1.024928 0.001
|
| 63 |
+
H H19 1 0.33602239 0.34472531 0.95992070 1 0.147828 0.000591 0.967827 0.0 0.166071 0.000761 1.022765 0.001 0.169358 0.000568 1.02127 0.0 0.102126 0.163019 0.001049 1.024831 0.001
|
| 64 |
+
H H20 1 0.71288359 0.47139881 0.18383130 1 0.129958 0.000171 0.964964 0.0 0.151724 9.6e-05 1.022542 0.0 0.153249 1.7e-05 1.022898 0.0 0.098384 0.150325 0.000345 1.023056 0.001
|
| 65 |
+
H H21 1 0.28711072 0.52860507 0.81617123 1 0.129987 0.000148 0.964938 0.0 0.151732 9.6e-05 1.022545 0.0 0.153257 1.7e-05 1.0229 0.0 0.09838 0.150333 0.000344 1.023057 0.001
|
| 66 |
+
H H22 1 0.83179904 0.57490691 0.14068747 1 0.130941 0.000523 0.950118 0.001 0.153069 0.000916 1.00841 0.001 0.155591 0.000584 1.007243 0.001 0.099757 0.151063 0.001469 1.009247 0.001
|
| 67 |
+
H H23 1 0.16820834 0.42508291 0.85930652 1 0.130889 0.000515 0.950205 0.0 0.153049 0.000916 1.008466 0.001 0.155572 0.000585 1.007299 0.001 0.099742 0.151043 0.001469 1.009301 0.001
|
| 68 |
+
H H24 1 0.22231218 0.31397830 0.27180244 1 0.145779 -0.000455 0.963595 0.0 0.163031 -0.000304 1.024898 0.0 0.165829 -0.000371 1.02417 0.0 0.099649 0.160717 -0.000219 1.025669 0.0
|
| 69 |
+
H H25 1 0.77769666 0.68603045 0.72820570 1 0.145753 -0.00042 0.963592 0.0 0.162997 -0.000304 1.024909 0.0 0.165794 -0.000372 1.024183 0.0 0.099623 0.160679 -0.000219 1.02568 0.0
|
| 70 |
+
H H26 1 0.21846532 0.50975000 0.19479083 1 0.122125 0.000175 0.967466 0.0 0.140187 0.000571 1.030726 0.0 0.141672 0.000386 1.031019 0.0 0.08861 0.138941 0.000684 1.031102 0.0
|
| 71 |
+
H H27 1 0.78154246 0.49025873 0.80521923 1 0.122113 0.000188 0.96755 0.0 0.140175 0.000571 1.030792 0.0 0.141659 0.000386 1.031087 0.0 0.08861 0.138929 0.000684 1.031166 0.0
|
| 72 |
+
H H28 1 0.10341070 0.45940322 0.33040974 1 0.138627 0.00033 0.927363 0.0 0.161662 0.000827 0.980066 0.001 0.163286 0.000593 0.980521 0.001 0.101317 0.161037 0.001097 0.979023 0.001
|
| 73 |
+
H H29 1 0.89660202 0.54060083 0.66960430 1 0.13866 0.000338 0.927305 0.0 0.161677 0.000827 0.980027 0.001 0.163304 0.000593 0.980478 0.001 0.101308 0.161047 0.001097 0.978989 0.001
|
| 74 |
+
H H30 1 0.67473954 0.90654028 0.52384079 1 0.406136 -0.000383 0.897317 0.001 0.378502 0.000324 0.967104 0.001 0.388867 6.6e-05 0.952019 0.001 0.295582 0.371137 0.000537 0.977767 0.002
|
| 75 |
+
H H31 1 0.32526508 0.09346134 0.47615794 1 0.406274 -0.000389 0.8972 0.001 0.378622 0.000324 0.966927 0.001 0.388985 6.6e-05 0.951852 0.001 0.295654 0.37126 0.000536 0.97759 0.002
|
| 76 |
+
H H32 1 0.61993003 0.06730693 0.40806703 1 0.411703 -0.000461 0.887134 0.001 0.383118 0.000234 0.956162 0.002 0.393439 -5.4e-05 0.941426 0.001 0.296037 0.375856 0.000477 0.966466 0.002
|
| 77 |
+
H H33 1 0.38006576 0.93269578 0.59193669 1 0.411772 -0.00046 0.887053 0.001 0.383178 0.000234 0.956078 0.002 0.393501 -5.4e-05 0.94134 0.001 0.296037 0.375918 0.000478 0.96638 0.002
|
| 78 |
+
H H34 1 0.03428375 0.80177135 0.85466379 1 0.124676 0.000557 0.958676 0.0 0.143703 0.00032 1.021494 0.0 0.145581 0.000192 1.021866 0.0 0.094864 0.143625 0.000423 1.019473 0.0
|
| 79 |
+
H H35 1 0.96572407 0.19821730 0.14533241 1 0.124723 0.000552 0.958661 0.0 0.143738 0.00032 1.021495 0.0 0.145614 0.000192 1.02187 0.0 0.094865 0.143662 0.000423 1.019475 0.0
|
| 80 |
+
H H36 1 0.97698649 0.64817962 0.88814147 1 0.130057 0.00012 0.949576 0.0 0.152091 0.000467 1.006339 0.0 0.154076 0.000226 1.006145 0.0 0.0984 0.151031 0.000609 1.006151 0.001
|
| 81 |
+
H H37 1 0.02301323 0.35181367 0.11185467 1 0.130159 0.000125 0.949531 0.0 0.152179 0.000467 1.006315 0.0 0.15417 0.000226 1.006111 0.0 0.098447 0.151123 0.000609 1.006122 0.001
|
| 82 |
+
H H38 1 0.99162563 0.69811062 0.02049979 1 0.118199 0.000416 0.975451 0.0 0.13664 0.000853 1.038943 0.0 0.138492 0.000654 1.038506 0.0 0.090939 0.135939 0.000853 1.038734 0.0
|
| 83 |
+
H H39 1 0.00837569 0.30188388 0.97949573 1 0.118234 0.000399 0.975475 0.0 0.136681 0.000852 1.038948 0.0 0.138531 0.000654 1.038513 0.0 0.090943 0.13598 0.000853 1.038737 0.0
|
| 84 |
+
H H40 1 0.26904142 0.77656306 0.80022178 1 0.127699 0.0006 0.95584 0.0 0.147942 0.000299 1.016104 0.0 0.150446 6e-06 1.015185 0.0 0.097836 0.146688 0.000546 1.01604 0.001
|
| 85 |
+
H H41 1 0.73096271 0.22342673 0.19978154 1 0.127605 0.000607 0.955914 0.0 0.147881 0.000299 1.016144 0.0 0.150386 6e-06 1.015223 0.0 0.097806 0.146629 0.000546 1.016079 0.001
|
| 86 |
+
H H42 1 0.35010611 0.66126424 0.96758257 1 0.131262 0.000199 0.945027 0.0 0.152241 0.000464 1.000725 0.0 0.154191 0.00037 1.000443 0.0 0.095641 0.150684 0.000694 1.001504 0.0
|
| 87 |
+
H H43 1 0.64989650 0.33872671 0.03242227 1 0.13126 0.000205 0.945101 0.0 0.152229 0.000464 1.000793 0.0 0.154177 0.00037 1.000512 0.0 0.095639 0.150672 0.000694 1.001569 0.0
|
| 88 |
+
H H44 1 0.45900551 0.63716623 0.82936349 1 0.145769 -0.000142 0.944553 0.0 0.164989 0.000116 1.002484 0.0 0.167799 4.9e-05 1.001879 0.0 0.101858 0.162593 0.000309 1.003393 0.0
|
| 89 |
+
H H45 1 0.54100093 0.36283067 0.17064047 1 0.145779 -0.000135 0.944537 0.0 0.164981 0.000116 1.002494 0.0 0.167791 4.9e-05 1.001891 0.0 0.101858 0.162585 0.000309 1.003403 0.0
|
| 90 |
+
C C46 1 0.92631663 0.19849032 0.59241219 1 0.240575 0.019069 3.613718 0.017 0.236147 0.019335 3.866896 0.016 0.247555 0.01503 3.882304 0.013 0.129462 0.226757 0.025204 3.859105 0.02
|
| 91 |
+
C C47 1 0.07367396 0.80150762 0.40758401 1 0.240494 0.019119 3.61365 0.017 0.236111 0.019333 3.866789 0.016 0.247515 0.015028 3.882199 0.013 0.129391 0.226726 0.025203 3.858993 0.02
|
| 92 |
+
C C48 1 0.05401016 0.16546900 0.66263048 1 -0.161833 -0.013692 3.700298 -0.012 -0.178791 -0.005818 3.952281 -0.006 -0.186638 -0.006902 3.96921 -0.006 -0.083445 -0.175129 -0.003996 3.945244 -0.006
|
| 93 |
+
C C49 1 0.94597876 0.83452773 0.33737085 1 -0.16183 -0.013753 3.700342 -0.012 -0.178784 -0.005817 3.952244 -0.006 -0.186626 -0.006902 3.969175 -0.006 -0.083404 -0.175111 -0.003995 3.945202 -0.006
|
| 94 |
+
C C50 1 0.04860188 0.14702127 0.79455218 1 -0.020282 0.021312 3.704916 0.018 -0.050251 0.023805 3.971681 0.018 -0.041845 0.017197 3.983773 0.013 -0.079275 -0.058766 0.033918 3.969108 0.025
|
| 95 |
+
C C51 1 0.95138647 0.85297428 0.20544967 1 -0.020409 0.021381 3.705022 0.018 -0.050366 0.023803 3.971809 0.018 -0.04197 0.017199 3.983911 0.013 -0.079308 -0.058879 0.033919 3.969233 0.025
|
| 96 |
+
C C52 1 0.91083949 0.16263069 0.85588247 1 -0.117944 -0.013882 3.777811 -0.012 -0.131444 -0.006625 4.042228 -0.007 -0.139266 -0.007241 4.061214 -0.007 -0.085508 -0.127247 -0.005537 4.033681 -0.007
|
| 97 |
+
C C53 1 0.08914548 0.83737073 0.14411747 1 -0.117839 -0.013719 3.777999 -0.012 -0.13132 -0.006626 4.04237 -0.007 -0.139142 -0.007242 4.061352 -0.007 -0.085527 -0.127118 -0.005537 4.033825 -0.007
|
| 98 |
+
C C54 1 0.78351027 0.20074178 0.78457987 1 0.03909 0.019574 3.600397 0.017 -0.008267 0.019264 3.87034 0.016 0.003982 0.014813 3.876864 0.013 0.050064 -0.019094 0.02499 3.870998 0.02
|
| 99 |
+
C C55 1 0.21647564 0.79926794 0.21541139 1 0.038958 0.01916 3.600278 0.017 -0.008387 0.019264 3.870211 0.016 0.003868 0.014811 3.876729 0.013 0.050077 -0.019216 0.02499 3.87088 0.02
|
| 100 |
+
C C56 1 0.92364855 0.21225117 0.45428163 1 -0.382748 -0.001427 3.69214 -0.002 -0.462485 -0.0002 3.927351 -0.001 -0.466249 -0.000495 3.931635 -0.001 -0.238308 -0.459003 0.000219 3.926058 -0.001
|
| 101 |
+
C C57 1 0.07634673 0.78774800 0.54571452 1 -0.382755 -0.001536 3.692086 -0.002 -0.462536 -0.000199 3.927253 -0.001 -0.466296 -0.000495 3.931537 -0.001 -0.238358 -0.459052 0.000219 3.925964 -0.001
|
| 102 |
+
C C58 1 0.63019588 0.67039406 0.23115784 1 0.77031 0.015841 3.723777 0.013 0.727572 0.020708 4.013148 0.018 0.768994 0.01612 4.000849 0.014 0.232367 0.696535 0.03037 4.022366 0.025
|
| 103 |
+
C C59 1 0.36981962 0.32960885 0.76884107 1 0.77011 0.015794 3.724189 0.013 0.727512 0.020708 4.013324 0.018 0.768938 0.016121 4.001018 0.014 0.232364 0.696468 0.030368 4.022543 0.025
|
| 104 |
+
C C60 1 0.71316906 0.58907063 0.14165858 1 -0.455586 -0.000614 3.66215 -0.001 -0.533586 0.000646 3.888803 0.0 -0.540609 0.000218 3.889037 0.0 -0.245567 -0.528783 0.001294 3.890767 0.0
|
| 105 |
+
C C61 1 0.28683543 0.41092862 0.85834287 1 -0.455502 -0.000514 3.662102 -0.001 -0.53359 0.000646 3.888687 0.0 -0.540614 0.000214 3.888922 0.0 -0.245583 -0.528788 0.001294 3.890651 0.0
|
| 106 |
+
C C62 1 0.33853545 0.36501634 0.38801211 1 0.775984 0.006921 3.792717 0.008 0.732782 0.013104 4.085246 0.013 0.767819 0.00993 4.077788 0.01 0.228217 0.708699 0.015907 4.088591 0.015
|
| 107 |
+
C C63 1 0.66147278 0.63498885 0.61199477 1 0.775675 0.006968 3.79244 0.008 0.732421 0.0131 4.085134 0.013 0.767453 0.009927 4.077683 0.01 0.228151 0.708337 0.015903 4.088477 0.015
|
| 108 |
+
C C64 1 0.21406610 0.41517920 0.28870747 1 -0.47184 0.001759 3.658378 0.002 -0.54667 0.002211 3.88798 0.002 -0.554396 0.001521 3.891902 0.001 -0.25008 -0.540574 0.002838 3.88426 0.002
|
| 109 |
+
C C65 1 0.78593862 0.58482950 0.71130021 1 -0.471751 0.001656 3.658254 0.002 -0.546492 0.002211 3.887862 0.002 -0.554219 0.001523 3.891787 0.001 -0.249968 -0.540391 0.002837 3.884142 0.002
|
| 110 |
+
C C66 1 0.79583885 0.86313247 0.88088852 1 0.727318 0.01174 3.842565 0.012 0.683319 0.009428 4.141182 0.007 0.720902 0.005698 4.134315 0.004 0.213314 0.658591 0.011212 4.142836 0.009
|
| 111 |
+
C C67 1 0.20416675 0.13686443 0.11910293 1 0.727562 0.011707 3.842438 0.011 0.683466 0.009428 4.141203 0.007 0.721067 0.005698 4.134305 0.004 0.21345 0.658739 0.011212 4.142857 0.009
|
| 112 |
+
C C68 1 0.95962391 0.74531778 0.91504711 1 -0.449264 0.001938 3.677087 0.001 -0.526006 0.002618 3.910879 0.002 -0.533921 0.002124 3.91469 0.001 -0.245708 -0.520435 0.003273 3.90549 0.002
|
| 113 |
+
C C69 1 0.04037893 0.25467555 0.08494780 1 -0.449511 0.001974 3.677095 0.001 -0.526238 0.002617 3.910909 0.002 -0.534162 0.002123 3.914703 0.001 -0.24577 -0.520667 0.003273 3.905511 0.002
|
| 114 |
+
C C70 1 0.42284957 0.84952819 0.84844837 1 0.748156 0.01371 3.791966 0.014 0.702192 0.008972 4.09124 0.008 0.74099 0.006017 4.082671 0.006 0.222056 0.675403 0.011354 4.095401 0.009
|
| 115 |
+
C C71 1 0.57714856 0.15046863 0.15155827 1 0.748231 0.013699 3.792114 0.014 0.702245 0.008971 4.091431 0.008 0.741048 0.006017 4.082857 0.006 0.222105 0.675456 0.011354 4.095593 0.009
|
| 116 |
+
C C72 1 0.37224141 0.72262600 0.86428396 1 -0.463635 0.001522 3.672148 0.001 -0.538335 0.002416 3.903549 0.002 -0.546586 0.001752 3.905606 0.001 -0.244517 -0.532497 0.003301 3.901883 0.002
|
| 117 |
+
C C73 1 0.62776127 0.27736732 0.13572086 1 -0.463622 0.001483 3.672412 0.001 -0.53829 0.002416 3.903776 0.002 -0.546542 0.001751 3.905836 0.001 -0.244523 -0.532452 0.003301 3.902106 0.002
|
| 118 |
+
N N74 1 0.79262728 0.21927101 0.65578901 1 0.222898 -0.00751 3.590627 -0.007 0.269291 0.002818 3.846358 0.004 0.267078 -0.001888 3.867619 -0.001 -0.106563 0.268788 0.010144 3.832354 0.011
|
| 119 |
+
N N75 1 0.20736349 0.78073166 0.34420535 1 0.223056 -0.007477 3.590052 -0.007 0.269418 0.002817 3.845755 0.004 0.267205 -0.001887 3.867014 -0.001 -0.106495 0.268914 0.010146 3.83176 0.011
|
| 120 |
+
O O76 1 0.66657595 0.25868690 0.58825593 1 -0.591913 0.053889 1.986221 0.025 -0.525455 0.062463 2.278723 0.025 -0.555652 0.059951 2.269495 0.025 -0.219636 -0.503388 0.065808 2.285404 0.027
|
| 121 |
+
O O77 1 0.33341348 0.74132167 0.41173901 1 -0.592065 0.053914 1.98599 0.025 -0.525605 0.062467 2.278516 0.025 -0.555803 0.059953 2.269291 0.025 -0.219683 -0.503533 0.065812 2.285196 0.027
|
| 122 |
+
O O78 1 0.64354658 0.58615155 0.35530952 1 -0.676234 0.033723 2.044177 0.017 -0.616953 0.044283 2.309732 0.024 -0.647246 0.038525 2.294152 0.018 -0.310471 -0.593319 0.050772 2.319808 0.03
|
| 123 |
+
O O79 1 0.35646909 0.41385845 0.64469383 1 -0.676075 0.033701 2.044527 0.017 -0.616847 0.044274 2.310013 0.024 -0.647136 0.038517 2.294418 0.018 -0.310398 -0.593224 0.050763 2.32011 0.03
|
| 124 |
+
O O80 1 0.54980505 0.82156542 0.18520773 1 -0.651898 0.02852 2.190853 0.023 -0.576642 0.036127 2.482097 0.028 -0.615883 0.032132 2.463318 0.025 -0.287969 -0.54869 0.03852 2.494217 0.029
|
| 125 |
+
O O81 1 0.45020621 0.17843508 0.81479255 1 -0.651901 0.028544 2.191028 0.023 -0.576693 0.036124 2.482205 0.028 -0.615939 0.032131 2.46342 0.025 -0.288 -0.548722 0.038518 2.494312 0.029
|
| 126 |
+
O O82 1 0.41021743 0.45147145 0.36526272 1 -0.665372 0.030637 1.997161 0.018 -0.603035 0.038073 2.256266 0.022 -0.63335 0.034023 2.243279 0.018 -0.310758 -0.579683 0.042285 2.263876 0.026
|
| 127 |
+
O O83 1 0.58979084 0.54853375 0.63474145 1 -0.665227 0.030641 1.997051 0.018 -0.602823 0.038071 2.256157 0.022 -0.633137 0.034022 2.243178 0.018 -0.310738 -0.579474 0.042282 2.263766 0.026
|
| 128 |
+
O O84 1 0.36347562 0.23615796 0.49107325 1 -0.688715 0.029321 2.071045 0.016 -0.61194 0.036814 2.321617 0.02 -0.643295 0.03325 2.307269 0.017 -0.304018 -0.588386 0.040426 2.330285 0.024
|
| 129 |
+
O O85 1 0.63653773 0.76384492 0.50893129 1 -0.688565 0.029279 2.070747 0.016 -0.611991 0.036813 2.321586 0.02 -0.643343 0.033248 2.307235 0.017 -0.304053 -0.588437 0.040425 2.330255 0.024
|
| 130 |
+
O O86 1 0.74795395 0.91855086 0.76101633 1 -0.668816 0.035157 2.048807 0.024 -0.604988 0.040242 2.315119 0.027 -0.635106 0.035593 2.301657 0.022 -0.320333 -0.580886 0.044401 2.322737 0.031
|
| 131 |
+
O O87 1 0.25205817 0.08144020 0.23897400 1 -0.669062 0.035189 2.04898 0.025 -0.605053 0.040244 2.315179 0.027 -0.635187 0.035597 2.301721 0.022 -0.320436 -0.580953 0.044405 2.3228 0.031
|
| 132 |
+
O O88 1 0.71873856 0.89671477 0.97384575 1 -0.619919 -0.005633 2.183735 -0.004 -0.559504 5.4e-05 2.466316 0.007 -0.59567 -0.000678 2.455771 0.007 -0.305053 -0.533148 0.000268 2.469875 0.006
|
| 133 |
+
O O89 1 0.28126574 0.10328804 0.02614267 1 -0.619859 -0.005635 2.183478 -0.004 -0.559577 5.7e-05 2.466316 0.007 -0.595741 -0.000676 2.455756 0.007 -0.305143 -0.533218 0.000271 2.469876 0.006
|
| 134 |
+
O O90 1 0.44584562 0.93264444 0.72994937 1 -0.683343 0.034119 2.068391 0.022 -0.60888 0.040058 2.324586 0.025 -0.639485 0.035491 2.309159 0.02 -0.310719 -0.585624 0.04445 2.334979 0.029
|
| 135 |
+
O O91 1 0.55414658 0.06735942 0.27005608 1 -0.683438 0.034124 2.068361 0.022 -0.608977 0.040061 2.324579 0.025 -0.639579 0.035494 2.309144 0.02 -0.310787 -0.585717 0.044453 2.334972 0.029
|
| 136 |
+
O O92 1 0.43962977 0.86437706 0.95270750 1 -0.603441 -0.007449 2.166023 -0.006 -0.546273 0.000808 2.450951 0.006 -0.580902 -0.000767 2.439333 0.004 -0.298617 -0.520822 0.002171 2.455307 0.007
|
| 137 |
+
O O93 1 0.56037080 0.13561623 0.04730024 1 -0.603348 -0.007443 2.166092 -0.006 -0.546217 0.000804 2.451058 0.006 -0.580848 -0.000769 2.439444 0.004 -0.298582 -0.520764 0.002166 2.455414 0.007
|
| 138 |
+
O O94 1 0.67080644 0.01390786 0.49834682 1 -0.827264 0.029476 1.919328 0.019 -0.775491 0.037376 2.14164 0.024 -0.799149 0.033557 2.107943 0.021 -0.574481 -0.757119 0.040988 2.165173 0.027
|
| 139 |
+
O O95 1 0.32919609 0.98609373 0.50165303 1 -0.827443 0.029481 1.919197 0.019 -0.775671 0.037375 2.141495 0.024 -0.79933 0.033555 2.107789 0.021 -0.57453 -0.757306 0.040988 2.165032 0.027
|
qmof_database/relaxed_structures/qmof-330a403.cif
ADDED
|
@@ -0,0 +1,165 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CoH16C29SN4(O2F3)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.24241687
|
| 5 |
+
_cell_length_b 13.55927208
|
| 6 |
+
_cell_length_c 14.83886628
|
| 7 |
+
_cell_angle_alpha 86.16395846
|
| 8 |
+
_cell_angle_beta 79.26725365
|
| 9 |
+
_cell_angle_gamma 83.89594417
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CoH16C29SN4(O2F3)2
|
| 12 |
+
_chemical_formula_sum 'Co2 H32 C58 S2 N8 O8 F12'
|
| 13 |
+
_cell_volume 1618.27579045
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_ddec_charge
|
| 28 |
+
_atom_site_hle17_ddec_spin_density
|
| 29 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 30 |
+
_atom_site_hle17_magmom
|
| 31 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 32 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 34 |
+
_atom_site_hse06_10hf_magmom
|
| 35 |
+
_atom_site_hse06_ddec_charge
|
| 36 |
+
_atom_site_hse06_ddec_spin_density
|
| 37 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 38 |
+
_atom_site_hse06_magmom
|
| 39 |
+
_atom_site_pbe_cm5_charge
|
| 40 |
+
_atom_site_pbe_ddec_charge
|
| 41 |
+
_atom_site_pbe_ddec_spin_density
|
| 42 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 43 |
+
_atom_site_pbe_magmom
|
| 44 |
+
Co Co0 1 0.91358742 0.41724693 0.91184274 1 0.969981 2.913805 2.059407 2.593 0.935032 2.874786 2.471757 2.65 1.005823 2.899771 2.401614 2.719 0.67987 0.87716 2.861138 2.532293 2.591
|
| 45 |
+
Co Co1 1 0.08640456 0.58275939 0.08815715 1 0.970514 2.914216 2.059203 2.593 0.935118 2.874801 2.471769 2.65 1.005896 2.899774 2.401634 2.719 0.679939 0.877265 2.861203 2.532312 2.591
|
| 46 |
+
H H2 1 0.73314187 0.24787163 0.15276015 1 0.081924 0.000101 0.985526 0.0 0.086559 5.3e-05 1.058335 0.0 0.089153 2.5e-05 1.057063 0.0 0.093479 0.085086 5.9e-05 1.058855 0.0
|
| 47 |
+
H H3 1 0.26685512 0.75212652 0.84723836 1 0.081988 0.000102 0.985438 0.0 0.086614 5.3e-05 1.058256 0.0 0.089205 2.5e-05 1.056992 0.0 0.093495 0.085141 6e-05 1.058773 0.0
|
| 48 |
+
H H4 1 0.60466686 0.17355562 0.30084428 1 0.103716 -3.5e-05 0.96603 0.0 0.110659 3.3e-05 1.029703 0.0 0.113585 2.2e-05 1.028387 0.0 0.096288 0.108919 4.9e-05 1.030331 0.0
|
| 49 |
+
H H5 1 0.39532866 0.82644401 0.69915429 1 0.103694 -3.3e-05 0.96614 0.0 0.11067 3.3e-05 1.029772 0.0 0.113598 2.2e-05 1.028451 0.0 0.096281 0.108926 4.9e-05 1.030395 0.0
|
| 50 |
+
H H6 1 0.74886687 0.52142061 0.27860392 1 0.106132 -1.3e-05 0.954422 0.0 0.115504 -0.000103 1.017078 0.0 0.119082 -0.000123 1.014289 0.0 0.106054 0.112601 -6.1e-05 1.019427 0.0
|
| 51 |
+
H H7 1 0.25113088 0.47858051 0.72139434 1 0.106048 -1.2e-05 0.954564 0.0 0.115411 -0.000103 1.017229 0.0 0.118988 -0.000123 1.014438 0.0 0.106007 0.112506 -6.2e-05 1.019582 0.0
|
| 52 |
+
H H8 1 0.61086769 0.45070701 0.42742144 1 0.10064 -1.3e-05 0.960445 0.0 0.108785 4.9e-05 1.024827 0.0 0.111715 3.2e-05 1.023914 0.0 0.098892 0.106568 7.6e-05 1.025786 0.0
|
| 53 |
+
H H9 1 0.38913376 0.54929411 0.57257643 1 0.100705 -1.3e-05 0.960572 0.0 0.108822 4.9e-05 1.024959 0.0 0.111755 3.2e-05 1.024044 0.0 0.098902 0.106604 7.7e-05 1.025917 0.0
|
| 54 |
+
H H10 1 0.92287378 0.58996909 0.77996690 1 0.087823 0.000244 0.948624 0.001 0.096024 0.000204 1.009201 0.001 0.098824 0.000157 1.007048 0.001 0.119033 0.093515 0.000236 1.011537 0.001
|
| 55 |
+
H H11 1 0.07712780 0.41003129 0.22003167 1 0.087837 0.000242 0.94861 0.001 0.096027 0.000204 1.009198 0.001 0.098828 0.000157 1.007044 0.001 0.119024 0.09352 0.000236 1.011532 0.001
|
| 56 |
+
H H12 1 0.95318552 0.22487386 0.04012689 1 0.077927 0.000368 0.968348 0.001 0.083769 0.000211 1.03768 0.001 0.086765 0.000114 1.034989 0.001 0.112197 0.081284 0.000314 1.039962 0.001
|
| 57 |
+
H H13 1 0.04680988 0.77512652 0.95987098 1 0.077961 0.000369 0.968383 0.001 0.083777 0.000211 1.037743 0.001 0.086776 0.000113 1.035049 0.001 0.112194 0.081326 0.000313 1.03999 0.001
|
| 58 |
+
H H14 1 0.46671967 0.70580383 0.02396864 1 0.129773 0.000112 0.962795 0.0 0.138186 0.000236 1.025792 0.0 0.143138 0.000124 1.022213 0.0 0.108078 0.134357 0.000348 1.028588 0.0
|
| 59 |
+
H H15 1 0.53328358 0.29418615 0.97603444 1 0.129845 0.000114 0.962695 0.0 0.138247 0.000236 1.025703 0.0 0.143197 0.000124 1.022125 0.0 0.108091 0.13442 0.000347 1.028498 0.0
|
| 60 |
+
H H16 1 0.61356186 0.53929889 0.02921494 1 0.084819 0.000291 0.940516 0.001 0.095021 0.000222 0.999557 0.001 0.097634 0.000116 0.996978 0.001 0.120944 0.092506 0.000324 1.002431 0.001
|
| 61 |
+
H H17 1 0.38643526 0.46069852 0.97078630 1 0.084859 0.000291 0.940459 0.001 0.09506 0.000222 0.999494 0.001 0.097673 0.000115 0.996915 0.001 0.120947 0.092545 0.000324 1.002368 0.001
|
| 62 |
+
H H18 1 0.46896189 0.35278129 0.77700962 1 0.099949 0.000125 0.951708 0.0 0.107424 0.00012 1.017344 0.0 0.110559 6.7e-05 1.015982 0.0 0.104568 0.105194 0.000177 1.018196 0.0
|
| 63 |
+
H H19 1 0.53103551 0.64722206 0.22298989 1 0.099944 0.000125 0.951652 0.0 0.107443 0.00012 1.01728 0.0 0.110594 6.7e-05 1.0159 0.0 0.104556 0.105211 0.000174 1.018138 0.0
|
| 64 |
+
H H20 1 0.17366090 0.31685932 0.78003047 1 0.089154 0.000173 0.961499 0.001 0.097223 -3e-06 1.026483 0.001 0.100874 -8.1e-05 1.022279 0.001 0.119966 0.093825 0.000135 1.030336 0.001
|
| 65 |
+
H H21 1 0.82634067 0.68314106 0.21996878 1 0.089195 0.000174 0.961497 0.001 0.097249 -4e-06 1.026486 0.001 0.1009 -8.1e-05 1.022284 0.001 0.119992 0.093852 0.000135 1.030335 0.001
|
| 66 |
+
H H22 1 0.79115471 0.76364931 0.76415753 1 0.122894 0.000124 0.937283 0.0 0.129477 0.000289 0.998142 0.0 0.13377 0.000207 0.995468 0.0 0.112056 0.126436 0.000374 1.000288 0.0
|
| 67 |
+
H H23 1 0.20884499 0.23634736 0.23584484 1 0.122958 0.000121 0.937293 0.0 0.129562 0.000289 0.998124 0.0 0.133855 0.000207 0.99545 0.0 0.112088 0.126521 0.000373 1.000273 0.0
|
| 68 |
+
H H24 1 0.13319151 0.06459603 0.03416816 1 0.108184 0.000181 0.940678 0.0 0.11979 0.000343 0.997242 0.0 0.123072 0.000251 0.996418 0.0 0.105226 0.117555 0.000421 0.99798 0.0
|
| 69 |
+
H H25 1 0.86680613 0.93540584 0.96583073 1 0.108129 0.000183 0.940696 0.0 0.119739 0.000343 0.997257 0.0 0.12302 0.000251 0.996435 0.0 0.1052 0.117505 0.000421 0.99799 0.0
|
| 70 |
+
H H26 1 0.34491702 0.31119570 0.64646766 1 0.09042 1.5e-05 0.981216 0.0 0.099446 3.9e-05 1.046863 0.0 0.10242 2.5e-05 1.044815 0.0 0.095753 0.09744 5.6e-05 1.048238 0.0
|
| 71 |
+
H H27 1 0.65507879 0.68880987 0.35353255 1 0.090393 1.7e-05 0.981176 0.0 0.099449 3.9e-05 1.046802 0.0 0.102424 2.5e-05 1.044749 0.0 0.095755 0.097443 5.5e-05 1.048185 0.0
|
| 72 |
+
H H28 1 0.94863215 0.34157764 0.60456222 1 0.10302 0.000194 0.959018 0.0 0.10712 0.000181 1.027716 0.0 0.111511 0.000101 1.023714 0.0 0.097574 0.104018 0.000278 1.030375 0.0
|
| 73 |
+
H H29 1 0.05136966 0.65842125 0.39543440 1 0.103028 0.000193 0.959012 0.0 0.107131 0.000181 1.027713 0.0 0.111521 0.000101 1.023711 0.0 0.097606 0.104015 0.000276 1.030393 0.0
|
| 74 |
+
H H30 1 0.82874381 0.29516432 0.47399950 1 0.101932 -4.1e-05 0.943446 0.0 0.112249 9e-06 1.00019 0.0 0.115234 7e-06 0.999054 0.0 0.103104 0.110352 8e-06 1.000863 0.0
|
| 75 |
+
H H31 1 0.17125342 0.70483235 0.52599908 1 0.101901 -3.8e-05 0.943461 0.0 0.112224 9e-06 1.000184 0.0 0.115211 6e-06 0.999044 0.0 0.103104 0.110328 7e-06 1.000856 0.0
|
| 76 |
+
H H32 1 0.36795458 0.16072883 0.76170805 1 0.124476 0.000108 0.951037 0.0 0.129779 0.000249 1.015925 0.0 0.133953 0.000173 1.013655 0.0 0.112324 0.126528 0.000329 1.018166 0.0
|
| 77 |
+
H H33 1 0.63203959 0.83927154 0.23828860 1 0.124486 0.000108 0.951106 0.0 0.129837 0.000249 1.015962 0.0 0.13401 0.000173 1.013692 0.0 0.11234 0.126585 0.000329 1.018199 0.0
|
| 78 |
+
C C34 1 0.82239299 0.43470742 0.11476787 1 0.649518 -0.014114 3.877693 -0.009 0.605562 0.001023 4.181862 0.004 0.646128 0.001533 4.172181 0.005 0.21978 0.574948 -0.0021 4.185937 0.001
|
| 79 |
+
C C35 1 0.17762658 0.56528851 0.88522642 1 0.649332 -0.014133 3.877826 -0.009 0.605452 0.001018 4.181919 0.004 0.646032 0.001532 4.172239 0.005 0.219644 0.574834 -0.002112 4.185989 0.001
|
| 80 |
+
C C36 1 0.74742755 0.38987170 0.20556368 1 -0.068513 0.007191 3.76935 0.011 -0.047131 0.003568 3.998405 0.006 -0.055117 0.002402 4.019501 0.004 -0.020636 -0.042561 0.004732 3.985994 0.008
|
| 81 |
+
C C37 1 0.25256996 0.61013091 0.79443451 1 -0.068373 0.00717 3.769198 0.011 -0.047026 0.003567 3.998275 0.006 -0.055045 0.002403 4.019409 0.004 -0.020563 -0.042459 0.004726 3.985884 0.007
|
| 82 |
+
C C38 1 0.70743384 0.29159143 0.21357501 1 -0.057995 -0.006173 3.743415 -0.004 -0.081006 -0.000705 3.99522 0.0 -0.081272 -0.00014 4.017275 0.0 -0.089301 -0.080486 -0.001804 3.979615 -0.001
|
| 83 |
+
C C39 1 0.29256674 0.70840747 0.78642106 1 -0.058128 -0.006139 3.743633 -0.004 -0.081194 -0.000707 3.995528 0.0 -0.081448 -0.000142 4.017586 0.0 -0.089425 -0.080677 -0.001809 3.979929 -0.001
|
| 84 |
+
C C40 1 0.63481716 0.24993126 0.29768156 1 -0.109043 0.002154 3.72613 0.003 -0.137281 0.000294 3.985135 0.001 -0.140816 9.9e-05 4.006768 0.0 -0.096656 -0.134277 0.000452 3.969457 0.001
|
| 85 |
+
C C41 1 0.36517948 0.75006912 0.70232023 1 -0.109115 0.002132 3.726448 0.003 -0.137265 0.000295 3.985296 0.001 -0.140799 9.8e-05 4.006924 0.0 -0.096601 -0.134251 0.000455 3.9696 0.001
|
| 86 |
+
C C42 1 0.71425467 0.44581325 0.28399118 1 -0.048983 -0.005666 3.711837 -0.004 -0.07138 -0.000692 3.956467 0.0 -0.069894 -0.000143 3.974588 0.0 -0.079301 -0.07313 -0.001703 3.945941 -0.001
|
| 87 |
+
C C43 1 0.28574427 0.55418045 0.71600673 1 -0.048873 -0.005631 3.711557 -0.004 -0.071264 -0.000695 3.956191 0.0 -0.069765 -0.000145 3.974317 0.0 -0.079232 -0.073026 -0.001705 3.945689 -0.001
|
| 88 |
+
C C44 1 0.63830786 0.40517454 0.36774338 1 -0.106403 0.00219 3.724717 0.003 -0.128967 0.000381 3.97623 0.001 -0.131994 0.000145 3.996493 0.0 -0.09004 -0.127143 0.000579 3.963455 0.001
|
| 89 |
+
C C45 1 0.36169679 0.59482213 0.63225376 1 -0.106444 0.002169 3.724778 0.003 -0.129029 0.000381 3.976295 0.001 -0.132057 0.000145 3.996551 0.0 -0.09008 -0.127204 0.000576 3.963517 0.001
|
| 90 |
+
C C46 1 0.62043007 0.75087568 0.89356454 1 0.068896 -0.021281 3.826447 -0.014 0.080223 -0.009546 4.066166 -0.006 0.081966 -0.006999 4.090407 -0.004 0.003753 0.079496 -0.013072 4.050053 -0.008
|
| 91 |
+
C C47 1 0.37957346 0.24912024 0.10643815 1 0.068849 -0.021264 3.826383 -0.014 0.080087 -0.009543 4.066261 -0.006 0.081826 -0.006998 4.09051 -0.004 0.003759 0.079368 -0.013065 4.050149 -0.008
|
| 92 |
+
C C48 1 0.82402760 0.62003896 0.83316512 1 0.121007 -0.02132 3.701178 -0.014 0.098539 -0.008001 3.94881 -0.005 0.106071 -0.006813 3.964358 -0.004 0.043534 0.092447 -0.009276 3.940401 -0.005
|
| 93 |
+
C C49 1 0.17597150 0.37996142 0.16683439 1 0.120962 -0.021299 3.701083 -0.014 0.098513 -0.008 3.948725 -0.005 0.106044 -0.006814 3.964273 -0.004 0.043536 0.092421 -0.00927 3.940322 -0.005
|
| 94 |
+
C C50 1 0.54241294 0.85145436 0.88342543 1 0.099855 -0.003635 3.7425 -0.001 0.093129 -0.002007 4.027089 -0.001 0.100498 -0.000232 4.043066 0.0 0.125269 0.086696 -0.006561 4.017868 -0.003
|
| 95 |
+
C C51 1 0.45758876 0.14854528 0.11657520 1 0.099955 -0.003647 3.742338 -0.001 0.093232 -0.002009 4.026978 -0.001 0.1006 -0.000233 4.042957 0.0 0.12527 0.086789 -0.006562 4.017768 -0.003
|
| 96 |
+
C C52 1 0.71605273 0.34953028 0.69902083 1 -0.04119 0.002338 3.759148 0.003 -0.018689 0.001074 3.984198 0.001 -0.02403 0.000637 4.004212 0.001 -0.014341 -0.016239 0.001612 3.971731 0.002
|
| 97 |
+
C C53 1 0.28395774 0.65046861 0.30098568 1 -0.041209 0.002328 3.759291 0.003 -0.018723 0.001075 3.98444 0.001 -0.024085 0.000638 4.004486 0.001 -0.014245 -0.016269 0.001613 3.971998 0.002
|
| 98 |
+
C C54 1 0.78876890 0.37375792 0.77839088 1 0.616326 -0.014382 3.911513 -0.012 0.574576 -0.006285 4.210214 -0.005 0.6107 -0.005209 4.207214 -0.004 0.195853 0.549389 -0.006989 4.207746 -0.006
|
| 99 |
+
C C55 1 0.21125456 0.62624469 0.22161675 1 0.61656 -0.014394 3.911107 -0.012 0.574819 -0.006291 4.209843 -0.005 0.610952 -0.005208 4.206837 -0.004 0.195988 0.549631 -0.007003 4.20739 -0.006
|
| 100 |
+
C C56 1 0.04563133 0.20697142 0.97941607 1 0.1258 -0.020343 3.711521 -0.014 0.09784 -0.006909 3.970436 -0.004 0.105793 -0.005467 3.986195 -0.003 0.041814 0.09224 -0.008233 3.960626 -0.005
|
| 101 |
+
C C57 1 0.95436372 0.79303119 0.02058036 1 0.125709 -0.020345 3.711517 -0.014 0.097771 -0.006913 3.97044 -0.004 0.105724 -0.005472 3.9862 -0.003 0.041807 0.092155 -0.008264 3.960613 -0.005
|
| 102 |
+
C C58 1 0.37970455 0.00904109 0.88446487 1 0.081425 -0.002993 3.772193 -0.001 0.073149 -0.001938 4.057913 -0.001 0.079157 -0.000519 4.07389 0.0 0.116836 0.068447 -0.005934 4.048246 -0.003
|
| 103 |
+
C C59 1 0.62029431 0.99096077 0.11553390 1 0.081403 -0.002991 3.772416 -0.001 0.073204 -0.001938 4.058038 -0.001 0.07921 -0.000517 4.074014 0.0 0.116851 0.068506 -0.005933 4.048371 -0.003
|
| 104 |
+
C C60 1 0.59846644 0.30647617 0.37592213 1 0.071734 -0.006593 3.720869 -0.005 0.08692 -0.001318 3.959762 -0.001 0.087992 -0.0004 3.983775 0.0 -0.016003 0.085778 -0.003061 3.943757 -0.002
|
| 105 |
+
C C61 1 0.40153203 0.69352049 0.62407767 1 0.071825 -0.006554 3.721005 -0.004 0.087031 -0.001321 3.959787 -0.001 0.08811 -0.0004 3.983787 0.0 -0.015962 0.085895 -0.00306 3.94375 -0.002
|
| 106 |
+
C C62 1 0.56923507 0.68571090 0.96835729 1 -0.144892 0.007722 3.663048 0.011 -0.167053 0.00219 3.912156 0.004 -0.173144 0.002433 3.929687 0.004 -0.082015 -0.164079 0.001239 3.902415 0.003
|
| 107 |
+
C C63 1 0.43076722 0.31428502 0.03164620 1 -0.145102 0.00771 3.662633 0.011 -0.16723 0.00219 3.911807 0.004 -0.173322 0.002433 3.929344 0.004 -0.082086 -0.164249 0.001237 3.902062 0.003
|
| 108 |
+
C C64 1 0.26615566 0.09910681 0.89615402 1 0.076577 -0.022401 3.821275 -0.015 0.089162 -0.009865 4.056924 -0.006 0.093189 -0.006269 4.078907 -0.004 0.00326 0.086188 -0.01495 4.042601 -0.009
|
| 109 |
+
C C65 1 0.73383667 0.90089728 0.10384529 1 0.076603 -0.022406 3.821488 -0.015 0.089149 -0.009872 4.057191 -0.006 0.093176 -0.006273 4.079175 -0.004 0.003252 0.086174 -0.014958 4.042871 -0.009
|
| 110 |
+
C C66 1 0.57736336 0.30085086 0.55018334 1 0.066179 -0.003214 3.725095 -0.002 0.081793 -0.000994 3.964103 -0.001 0.081824 -0.000565 3.98981 0.0 -0.017081 0.082275 -0.001437 3.945941 -0.001
|
| 111 |
+
C C67 1 0.42263821 0.69914952 0.44981658 1 0.066146 -0.003191 3.725106 -0.002 0.081756 -0.000998 3.96406 -0.001 0.081774 -0.000571 3.989805 0.0 -0.017059 0.082251 -0.00144 3.945856 -0.001
|
| 112 |
+
C C68 1 0.65136006 0.59094490 0.97175605 1 0.15579 -0.02152 3.665492 -0.015 0.128877 -0.008234 3.922447 -0.005 0.138479 -0.007469 3.935022 -0.005 0.053749 0.121239 -0.008833 3.916379 -0.005
|
| 113 |
+
C C69 1 0.34863299 0.40905473 0.02824615 1 0.155854 -0.021508 3.665139 -0.015 0.128976 -0.008234 3.922064 -0.005 0.138577 -0.007469 3.934639 -0.005 0.053826 0.121336 -0.008823 3.915994 -0.005
|
| 114 |
+
C C70 1 0.54620419 0.34078770 0.70991861 1 -0.058459 -0.002319 3.736116 -0.001 -0.081769 -0.000321 3.987135 0.0 -0.082596 -0.000208 4.008664 0.0 -0.080344 -0.080535 -0.000356 3.972101 0.0
|
| 115 |
+
C C71 1 0.45380209 0.65921417 0.29008344 1 -0.058379 -0.002299 3.736141 -0.001 -0.081759 -0.000323 3.987264 0.0 -0.082593 -0.00021 4.008785 0.0 -0.080337 -0.080528 -0.000352 3.972263 0.0
|
| 116 |
+
C C72 1 0.50765188 0.26692437 0.46927126 1 -0.269809 -9.7e-05 3.6306 0.001 -0.276294 -6.6e-05 3.856689 0.0 -0.28391 -2.3e-05 3.869408 0.0 -0.010392 -0.270982 -0.000154 3.848278 0.0
|
| 117 |
+
C C73 1 0.49234723 0.73307601 0.53073230 1 -0.26991 -9.9e-05 3.630768 0.001 -0.276399 -6.6e-05 3.856829 0.0 -0.284006 -2.3e-05 3.869526 0.0 -0.010403 -0.271075 -0.000155 3.848376 0.0
|
| 118 |
+
C C74 1 0.17094484 0.25874021 0.83431559 1 0.13068 -0.021834 3.687365 -0.015 0.105292 -0.008728 3.934867 -0.005 0.114351 -0.006983 3.947841 -0.004 0.046688 0.097615 -0.010517 3.929218 -0.006
|
| 119 |
+
C C75 1 0.82904981 0.74125720 0.16568389 1 0.130658 -0.021842 3.687252 -0.015 0.105343 -0.008735 3.934697 -0.005 0.114406 -0.00699 3.947666 -0.004 0.046729 0.097669 -0.010545 3.929043 -0.006
|
| 120 |
+
C C76 1 0.75050806 0.71596788 0.82426781 1 -0.132606 0.008167 3.682183 0.011 -0.15207 0.00252 3.92762 0.004 -0.158701 0.002648 3.947408 0.004 -0.077302 -0.148353 0.001767 3.915542 0.003
|
| 121 |
+
C C77 1 0.24949288 0.28402878 0.17573645 1 -0.13269 0.008164 3.682058 0.011 -0.152139 0.00252 3.92752 0.004 -0.158765 0.002649 3.947301 0.004 -0.077357 -0.148426 0.001765 3.915449 0.003
|
| 122 |
+
C C78 1 0.14664800 0.11777872 0.97535304 1 -0.167998 0.007851 3.728159 0.011 -0.190987 0.002272 3.98243 0.004 -0.199164 0.00229 4.003592 0.003 -0.091984 -0.185705 0.001469 3.968558 0.004
|
| 123 |
+
C C79 1 0.85334805 0.88222537 0.02464656 1 -0.167954 0.007848 3.728037 0.011 -0.190924 0.002273 3.982306 0.004 -0.199101 0.002292 4.003469 0.003 -0.09198 -0.185651 0.001482 3.968444 0.004
|
| 124 |
+
C C80 1 0.47749827 0.31749050 0.63615461 1 -0.126016 0.000965 3.758125 0.001 -0.154182 0.000225 4.019919 0.0 -0.15811 0.000151 4.042628 0.0 -0.10201 -0.151045 0.000255 4.003447 0.001
|
| 125 |
+
C C81 1 0.52250207 0.68250988 0.36384545 1 -0.125888 0.000952 3.75816 0.001 -0.154092 0.000226 4.020024 0.0 -0.158019 0.000153 4.042739 0.0 -0.101972 -0.150956 0.000254 4.003561 0.001
|
| 126 |
+
C C82 1 0.81644009 0.33429268 0.61310747 1 -0.051859 -0.002257 3.713324 -0.001 -0.075995 -0.000288 3.962769 0.0 -0.075674 -0.000195 3.981367 0.0 -0.080424 -0.075816 -0.000278 3.950114 0.0
|
| 127 |
+
C C83 1 0.18355555 0.66570622 0.38689383 1 -0.051807 -0.002235 3.713419 -0.001 -0.075988 -0.00029 3.962934 0.0 -0.075656 -0.000198 3.981526 0.0 -0.08046 -0.075809 -0.000275 3.950318 0.0
|
| 128 |
+
C C84 1 0.74825426 0.30873131 0.53986974 1 -0.09829 0.00091 3.72351 0.001 -0.123462 0.000188 3.979149 0.0 -0.126538 0.000133 4.000365 0.0 -0.089611 -0.121133 0.000177 3.964013 0.0
|
| 129 |
+
C C85 1 0.25174521 0.69126684 0.46012919 1 -0.09837 0.000894 3.723658 0.001 -0.123433 0.000188 3.979157 0.0 -0.126501 0.000136 4.00036 0.0 -0.089622 -0.121099 0.000177 3.964011 0.0
|
| 130 |
+
C C86 1 0.27691903 0.17239649 0.82423907 1 -0.131733 0.007453 3.66892 0.011 -0.148023 0.002033 3.90638 0.003 -0.15458 0.002147 3.924359 0.003 -0.07393 -0.144904 0.000995 3.897048 0.003
|
| 131 |
+
C C87 1 0.72307331 0.82760760 0.17576158 1 -0.131807 0.007452 3.668942 0.011 -0.148183 0.002034 3.906432 0.003 -0.154738 0.002149 3.924404 0.003 -0.074017 -0.145069 0.001013 3.897091 0.003
|
| 132 |
+
C C88 1 0.52341218 0.15080804 0.47821207 1 0.773274 -0.000132 3.607871 0.0 0.697609 -1.1e-05 3.957636 0.0 0.728464 -8e-06 3.932931 0.0 0.300114 0.675666 -1.2e-05 3.975446 0.0
|
| 133 |
+
C C89 1 0.47658828 0.84919159 0.52178869 1 0.772886 -0.000129 3.608656 0.0 0.697699 -1.2e-05 3.957538 0.0 0.728596 -8e-06 3.932782 0.0 0.300144 0.6758 -1e-05 3.975294 0.0
|
| 134 |
+
C C90 1 0.32083635 0.30518638 0.47363036 1 0.771326 -0.000292 3.604609 0.0 0.699974 -2.6e-05 3.946328 0.0 0.730727 -5e-06 3.921656 0.0 0.304041 0.678134 -0.0001 3.96404 0.0
|
| 135 |
+
C C91 1 0.67916646 0.69481400 0.52637079 1 0.771494 -0.000289 3.604346 0.0 0.700072 -2.6e-05 3.94619 0.0 0.730833 -5e-06 3.921501 0.0 0.304064 0.678236 -0.000101 3.963884 0.0
|
| 136 |
+
S S92 1 0.36987249 0.90327331 0.95759550 1 0.086412 -0.006169 2.419384 -0.004 0.092742 -0.003548 2.7185 -0.002 0.094596 -0.001429 2.719594 -0.001 0.122726 0.088518 -0.008355 2.71972 -0.005
|
| 137 |
+
S S93 1 0.63012427 0.09672633 0.04240699 1 0.086423 -0.006174 2.419596 -0.004 0.092746 -0.003551 2.718699 -0.002 0.094601 -0.001431 2.719795 -0.001 0.122725 0.08852 -0.008367 2.719926 -0.005
|
| 138 |
+
N N94 1 0.50388893 0.00063184 0.81356306 1 -0.17372 -0.006723 3.013062 -0.005 -0.157247 -0.003085 3.293956 -0.002 -0.161296 -0.001632 3.303903 -0.001 -0.196871 -0.15577 -0.005499 3.289298 -0.004
|
| 139 |
+
N N95 1 0.49611141 0.99936854 0.18643901 1 -0.173758 -0.006729 3.013068 -0.005 -0.157304 -0.003089 3.293941 -0.002 -0.161353 -0.001634 3.303887 -0.001 -0.196875 -0.155826 -0.005496 3.289279 -0.004
|
| 140 |
+
N N96 1 0.59472886 0.91260985 0.81307405 1 -0.183215 -0.005847 3.012806 -0.004 -0.165965 -0.002912 3.296002 -0.002 -0.171383 -0.002078 3.305977 -0.001 -0.197814 -0.163124 -0.00433 3.291347 -0.003
|
| 141 |
+
N N97 1 0.40527431 0.08738830 0.18692787 1 -0.183227 -0.00584 3.012768 -0.004 -0.165951 -0.00291 3.29596 -0.002 -0.171368 -0.002078 3.305934 -0.001 -0.197797 -0.163106 -0.004325 3.291307 -0.003
|
| 142 |
+
N N98 1 0.77832878 0.55789154 0.90644070 1 -0.309234 0.036012 3.296966 0.07 -0.263673 0.023816 3.575041 0.044 -0.282333 0.020637 3.585067 0.038 -0.322826 -0.251594 0.026325 3.570048 0.047
|
| 143 |
+
N N99 1 0.22166416 0.44210884 0.09356147 1 -0.309235 0.036 3.296923 0.07 -0.263656 0.023813 3.574983 0.044 -0.28231 0.020635 3.585007 0.038 -0.32283 -0.251578 0.026325 3.569991 0.047
|
| 144 |
+
N N100 1 0.05590616 0.27705991 0.91029894 1 -0.289192 0.034063 3.260969 0.065 -0.240945 0.023362 3.533885 0.042 -0.258167 0.020361 3.542662 0.036 -0.317683 -0.230002 0.025677 3.529684 0.045
|
| 145 |
+
N N101 1 0.94409024 0.72294195 0.08969874 1 -0.289153 0.034067 3.260984 0.065 -0.240894 0.023364 3.533848 0.042 -0.258112 0.020363 3.542624 0.036 -0.317673 -0.229954 0.025683 3.529663 0.045
|
| 146 |
+
O O102 1 0.82532459 0.38553574 0.04406564 1 -0.602644 0.049498 2.136201 0.083 -0.571132 0.040732 2.425861 0.064 -0.608422 0.031162 2.413598 0.049 -0.303777 -0.538977 0.051735 2.431333 0.082
|
| 147 |
+
O O103 1 0.17469758 0.61445944 0.95593787 1 -0.602515 0.049515 2.135889 0.083 -0.571085 0.040737 2.425614 0.064 -0.608378 0.031166 2.413355 0.049 -0.303688 -0.538929 0.051744 2.431073 0.082
|
| 148 |
+
O O104 1 0.93155313 0.40661683 0.76438311 1 -0.611371 0.043295 1.987526 0.076 -0.582372 0.032632 2.237953 0.056 -0.620953 0.022865 2.232954 0.04 -0.312543 -0.548872 0.043949 2.236956 0.074
|
| 149 |
+
O O105 1 0.06846311 0.59339990 0.23559341 1 -0.611467 0.043324 1.987471 0.076 -0.58254 0.032648 2.238037 0.056 -0.621128 0.022876 2.23303 0.04 -0.312715 -0.549024 0.043972 2.237029 0.074
|
| 150 |
+
O O106 1 0.87418361 0.52038410 0.11238625 1 -0.632698 0.039752 2.174239 0.068 -0.611849 0.029434 2.480138 0.045 -0.65045 0.019424 2.468009 0.029 -0.313592 -0.575752 0.043713 2.484045 0.069
|
| 151 |
+
O O107 1 0.12579825 0.47962370 0.88761931 1 -0.632662 0.039752 2.174636 0.068 -0.611853 0.029432 2.48046 0.045 -0.650455 0.019423 2.468326 0.029 -0.313559 -0.57573 0.043709 2.48432 0.069
|
| 152 |
+
O O108 1 0.70929799 0.36195200 0.86041186 1 -0.605669 0.043824 1.958919 0.077 -0.58064 0.032843 2.209467 0.057 -0.619557 0.022735 2.20503 0.04 -0.312358 -0.545789 0.044666 2.207105 0.075
|
| 153 |
+
O O109 1 0.29070725 0.63804095 0.13958882 1 -0.605925 0.043832 1.95879 0.077 -0.580841 0.032848 2.209345 0.057 -0.619762 0.022736 2.20491 0.04 -0.312444 -0.545983 0.044681 2.206985 0.075
|
| 154 |
+
F F110 1 0.43718905 0.10951344 0.42281687 1 -0.243223 -1.3e-05 1.154431 0.0 -0.213066 4e-06 1.325548 0.0 -0.22232 3e-06 1.30772 0.0 -0.09824 -0.206172 5e-06 1.337938 0.0
|
| 155 |
+
F F111 1 0.56281017 0.89048619 0.57718671 1 -0.24333 -1.2e-05 1.154604 0.0 -0.21316 5e-06 1.325524 0.0 -0.222403 3e-06 1.307676 0.0 -0.098276 -0.206261 0.0 1.337898 0.0
|
| 156 |
+
F F112 1 0.21651905 0.25792988 0.54133222 1 -0.245379 -5.6e-05 1.157504 0.0 -0.209587 -2.5e-05 1.325654 0.0 -0.219747 -1.4e-05 1.30882 0.0 -0.089844 -0.202322 -5.1e-05 1.337355 0.0
|
| 157 |
+
F F113 1 0.78348488 0.74207124 0.45866944 1 -0.245329 -5.6e-05 1.157405 0.0 -0.209575 -2.5e-05 1.325591 0.0 -0.219737 -1.4e-05 1.308755 0.0 -0.089847 -0.202316 -4.8e-05 1.337288 0.0
|
| 158 |
+
F F114 1 0.29434815 0.40413277 0.48911145 1 -0.239887 6e-06 1.140311 0.0 -0.203182 3e-06 1.304987 0.0 -0.213492 2e-06 1.290363 0.0 -0.091496 -0.19603 4e-06 1.315326 0.0
|
| 159 |
+
F F115 1 0.70565096 0.59586761 0.51088873 1 -0.239872 6e-06 1.14028 0.0 -0.203174 3e-06 1.304974 0.0 -0.213485 2e-06 1.290346 0.0 -0.091474 -0.196026 4e-06 1.315308 0.0
|
| 160 |
+
F F116 1 0.26853273 0.29310845 0.39376228 1 -0.24426 -1.5e-05 1.157272 0.0 -0.210116 -6e-06 1.322304 0.0 -0.220199 9e-06 1.306661 0.0 -0.097052 -0.202748 -4.5e-05 1.333279 0.0
|
| 161 |
+
F F117 1 0.73146538 0.70689044 0.60624079 1 -0.244307 -1.5e-05 1.15719 0.0 -0.2102 -6e-06 1.322261 0.0 -0.220284 9e-06 1.306614 0.0 -0.097092 -0.202837 -4.8e-05 1.333235 0.0
|
| 162 |
+
F F118 1 0.46662445 0.11685189 0.56545722 1 -0.241135 -2e-06 1.158105 0.0 -0.210171 -4e-06 1.327563 0.0 -0.219859 -1e-06 1.310954 0.0 -0.100467 -0.203052 -1.3e-05 1.339116 0.0
|
| 163 |
+
F F119 1 0.53337689 0.88314998 0.43454332 1 -0.241194 -2e-06 1.15827 0.0 -0.210189 -4e-06 1.327506 0.0 -0.219866 -1e-06 1.310879 0.0 -0.100462 -0.203064 -1e-05 1.339044 0.0
|
| 164 |
+
F F120 1 0.68520894 0.11399342 0.45614245 1 -0.242289 7e-06 1.128396 0.0 -0.203209 7e-06 1.283055 0.0 -0.213339 4e-06 1.268265 0.0 -0.096933 -0.195856 4e-06 1.293358 0.0
|
| 165 |
+
F F121 1 0.31478929 0.88600473 0.54385863 1 -0.241985 6e-06 1.128495 0.0 -0.203148 7e-06 1.283002 0.0 -0.213363 4e-06 1.268246 0.0 -0.09694 -0.195892 -0.0 1.293343 0.0
|
qmof_database/relaxed_structures/qmof-3b788a6.cif
ADDED
|
@@ -0,0 +1,135 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH8C9(NCl)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.35226771
|
| 5 |
+
_cell_length_b 12.37642926
|
| 6 |
+
_cell_length_c 12.37633062
|
| 7 |
+
_cell_angle_alpha 80.74399015
|
| 8 |
+
_cell_angle_beta 81.38662368
|
| 9 |
+
_cell_angle_gamma 81.38882188
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH8C9(NCl)2
|
| 12 |
+
_chemical_formula_sum 'Cd4 H32 C36 N8 Cl8'
|
| 13 |
+
_cell_volume 1089.83569269
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
Cd Cd0 1 0.45137418 0.73349035 0.34607417 1 0 0.957791 0 1.940866 0 0 0.788889 0 2.402242 0 0 0.833776 0 2.361925 0 0 0.600466 0.757151 0 2.429964 0
|
| 49 |
+
Cd Cd1 1 0.04864419 0.65393331 0.26652377 1 0 0.957913 0 1.940767 0 0 0.788962 0 2.402214 0 0 0.833849 0 2.361891 0 0 0.600499 0.75722 0 2.429958 0
|
| 50 |
+
Cd Cd2 1 0.54863006 0.26650991 0.65393750 1 0 0.957905 0 1.940728 0 0 0.788916 0 2.402174 0 0 0.833799 0 2.361861 0 0 0.600492 0.75718 0 2.429901 0
|
| 51 |
+
Cd Cd3 1 0.95136300 0.34604969 0.73348213 1 0 0.957847 0 1.940851 0 0 0.788846 0 2.402301 0 0 0.833729 0 2.361988 0 0 0.600473 0.757108 0 2.430049 0
|
| 52 |
+
H H4 1 0.57723306 0.61471531 0.55600345 1 0 0.304953 0 0.932484 0 0 0.29282 0 0.995152 0 0 0.299659 0 0.989618 0 0 0.264868 0.287906 0 0.999132 0
|
| 53 |
+
H H5 1 0.92275993 0.44400154 0.38528285 1 0 0.305025 0 0.932361 0 0 0.292892 0 0.995026 0 0 0.29973 0 0.989489 0 0 0.264871 0.287976 0 0.999016 0
|
| 54 |
+
H H6 1 0.42274582 0.38529923 0.44402234 1 0 0.30509 0 0.932286 0 0 0.292948 0 0.994952 0 0 0.299787 0 0.989418 0 0 0.264948 0.288037 0 0.998934 0
|
| 55 |
+
H H7 1 0.07726342 0.55597037 0.61470614 1 0 0.305095 0 0.93228 0 0 0.293011 0 0.994851 0 0 0.29985 0 0.989315 0 0 0.264993 0.288099 0 0.998836 0
|
| 56 |
+
H H8 1 0.71811016 0.70432615 0.49381932 1 0 0.293366 0 0.929634 0 0 0.28236 0 0.994475 0 0 0.288118 0 0.990345 0 0 0.267764 0.278194 0 0.997477 0
|
| 57 |
+
H H9 1 0.78190485 0.50619189 0.29567247 1 0 0.293433 0 0.929548 0 0 0.282417 0 0.994398 0 0 0.288171 0 0.990273 0 0 0.267807 0.27825 0 0.997403 0
|
| 58 |
+
H H10 1 0.28186521 0.29569160 0.50620957 1 0 0.293474 0 0.929452 0 0 0.282396 0 0.994362 0 0 0.288152 0 0.990236 0 0 0.267805 0.278229 0 0.997366 0
|
| 59 |
+
H H11 1 0.21812735 0.49377770 0.70431518 1 0 0.293456 0 0.929454 0 0 0.282363 0 0.994382 0 0 0.288115 0 0.99026 0 0 0.267798 0.2782 0 0.997378 0
|
| 60 |
+
H H12 1 0.60008445 0.67979859 0.73337498 1 0 0.105132 0 0.963253 0 0 0.112856 0 1.03031 0 0 0.115293 0 1.030055 0 0 0.098028 0.111014 0 1.030692 0
|
| 61 |
+
H H13 1 0.89994725 0.26663270 0.32019231 1 0 0.105192 0 0.96328 0 0 0.112837 0 1.030422 0 0 0.115275 0 1.030165 0 0 0.098069 0.111017 0 1.030782 0
|
| 62 |
+
H H14 1 0.39987237 0.32023134 0.26664827 1 0 0.105159 0 0.96324 0 0 0.1128 0 1.030395 0 0 0.115239 0 1.030137 0 0 0.097965 0.110958 0 1.030779 0
|
| 63 |
+
H H15 1 0.10008692 0.73334295 0.67977725 1 0 0.105238 0 0.963114 0 0 0.112814 0 1.030315 0 0 0.11526 0 1.030048 0 0 0.09795 0.110972 0 1.030697 0
|
| 64 |
+
H H16 1 0.45240126 0.81609448 0.85826493 1 0 0.093605 0 0.943479 0 0 0.108541 0 0.994864 0 0 0.110796 0 0.994876 0 0 0.104402 0.10687 0 0.995019 0
|
| 65 |
+
H H17 1 0.04763425 0.14175791 0.18388517 1 0 0.093834 0 0.943198 0 0 0.10871 0 0.994653 0 0 0.111007 0 0.994615 0 0 0.104475 0.107035 0 0.994816 0
|
| 66 |
+
H H18 1 0.54751603 0.18394240 0.14174506 1 0 0.093693 0 0.9432 0 0 0.108571 0 0.994661 0 0 0.110828 0 0.994671 0 0 0.104463 0.106922 0 0.994797 0
|
| 67 |
+
H H19 1 0.95242371 0.85823146 0.81607750 1 0 0.093876 0 0.943431 0 0 0.108752 0 0.994869 0 0 0.111077 0 0.994793 0 0 0.10452 0.107078 0 0.995028 0
|
| 68 |
+
H H20 1 0.26781433 0.99081544 0.78372276 1 0 0.10966 0 0.952941 0 0 0.120313 0 1.012184 0 0 0.123449 0 1.010322 0 0 0.100472 0.117964 0 1.013704 0
|
| 69 |
+
H H21 1 0.23220244 0.21631830 0.00916254 1 0 0.109851 0 0.952819 0 0 0.120444 0 1.012142 0 0 0.123559 0 1.010302 0 0 0.100461 0.118108 0 1.013648 0
|
| 70 |
+
H H22 1 0.73208248 0.00920882 0.21627746 1 0 0.109887 0 0.952793 0 0 0.120491 0 1.012086 0 0 0.123605 0 1.010249 0 0 0.100575 0.118191 0 1.013551 0
|
| 71 |
+
H H23 1 0.76786847 0.78368107 0.99081186 1 0 0.109835 0 0.95275 0 0 0.120416 0 1.012088 0 0 0.123527 0 1.010258 0 0 0.100517 0.118116 0 1.013555 0
|
| 72 |
+
H H24 1 0.13927262 0.11017179 0.62190133 1 0 0.099689 0 0.969081 0 0 0.105787 0 1.040744 0 0 0.108268 0 1.038906 0 0 0.095027 0.103899 0 1.042183 0
|
| 73 |
+
H H25 1 0.36074948 0.37814930 0.88980871 1 0 0.099898 0 0.969 0 0 0.106058 0 1.040437 0 0 0.108552 0 1.03857 0 0 0.095069 0.104124 0 1.041949 0
|
| 74 |
+
H H26 1 0.86062921 0.88983700 0.37808618 1 0 0.099744 0 0.968915 0 0 0.105804 0 1.040635 0 0 0.108275 0 1.038816 0 0 0.095002 0.103924 0 1.042065 0
|
| 75 |
+
H H27 1 0.63933360 0.62185833 0.11018181 1 0 0.099906 0 0.968944 0 0 0.105966 0 1.040566 0 0 0.108457 0 1.038703 0 0 0.095084 0.104071 0 1.042027 0
|
| 76 |
+
H H28 1 0.10826102 0.13808557 0.42128915 1 0 0.103651 0 0.969892 0 0 0.111601 0 1.03483 0 0 0.114532 0 1.034719 0 0 0.097002 0.109495 0 1.03508 0
|
| 77 |
+
H H29 1 0.39174920 0.57876174 0.86190964 1 0 0.103574 0 0.969989 0 0 0.111484 0 1.034987 0 0 0.114412 0 1.034879 0 0 0.096966 0.109377 0 1.035216 0
|
| 78 |
+
H H30 1 0.89168762 0.86191248 0.57869287 1 0 0.103572 0 0.970022 0 0 0.111599 0 1.034841 0 0 0.114535 0 1.034721 0 0 0.097069 0.109492 0 1.035082 0
|
| 79 |
+
H H31 1 0.60831166 0.42124860 0.13809886 1 0 0.103507 0 0.969998 0 0 0.111462 0 1.034941 0 0 0.114376 0 1.034872 0 0 0.096993 0.10937 0 1.035147 0
|
| 80 |
+
H H32 1 0.24233564 0.98423321 0.30934237 1 0 0.077116 0 0.941814 0 0 0.08526 0 1.008137 0 0 0.087744 0 1.00533 0 0 0.108363 0.08344 0 1.010111 0
|
| 81 |
+
H H33 1 0.25767328 0.69069387 0.01577673 1 0 0.077279 0 0.941665 0 0 0.085307 0 1.008115 0 0 0.087781 0 1.005305 0 0 0.108387 0.083489 0 1.010091 0
|
| 82 |
+
H H34 1 0.75764742 0.01576115 0.69064969 1 0 0.077009 0 0.94181 0 0 0.085157 0 1.008108 0 0 0.087626 0 1.005316 0 0 0.108377 0.083338 0 1.010076 0
|
| 83 |
+
H H35 1 0.74236957 0.30930199 0.98424062 1 0 0.077155 0 0.941749 0 0 0.085233 0 1.008161 0 0 0.087708 0 1.005356 0 0 0.108391 0.083414 0 1.010139 0
|
| 84 |
+
C C36 1 0.49248124 0.77113673 0.59008519 1 0 0.192868 0 3.749312 0 0 0.192021 0 3.997157 0 0 0.194444 0 4.020456 0 0 0.080876 0.190074 0 3.981442 0
|
| 85 |
+
C C37 1 0.00753328 0.40992565 0.22885840 1 0 0.192576 0 3.749505 0 0 0.191818 0 3.997391 0 0 0.19424 0 4.020688 0 0 0.080815 0.189873 0 3.981682 0
|
| 86 |
+
C C38 1 0.50747299 0.22887586 0.40993124 1 0 0.192498 0 3.749148 0 0 0.191592 0 3.997274 0 0 0.194008 0 4.020576 0 0 0.080657 0.189653 0 3.981552 0
|
| 87 |
+
C C39 1 0.99251564 0.59004913 0.77113325 1 0 0.192683 0 3.748907 0 0 0.191698 0 3.997137 0 0 0.194115 0 4.020437 0 0 0.080663 0.189757 0 3.981417 0
|
| 88 |
+
C C40 1 0.51381181 0.75396635 0.70105458 1 0 -0.144054 0 3.72404 0 0 -0.168346 0 3.982015 0 0 -0.170674 0 4.003298 0 0 -0.090781 -0.166538 0 3.967644 0
|
| 89 |
+
C C41 1 0.98621798 0.29896041 0.24602392 1 0 -0.144036 0 3.724091 0 0 -0.168238 0 3.982041 0 0 -0.170568 0 4.003334 0 0 -0.090735 -0.166448 0 3.967665 0
|
| 90 |
+
C C42 1 0.48613467 0.24606017 0.29896294 1 0 -0.144025 0 3.724105 0 0 -0.16821 0 3.982102 0 0 -0.170534 0 4.003382 0 0 -0.090721 -0.166409 0 3.967741 0
|
| 91 |
+
C C43 1 0.01383299 0.70102040 0.75395206 1 0 -0.144125 0 3.72411 0 0 -0.16821 0 3.982169 0 0 -0.17055 0 4.003479 0 0 -0.090626 -0.166403 0 3.967793 0
|
| 92 |
+
C C44 1 0.43040693 0.83173548 0.77160232 1 0 -0.057085 0 3.781639 0 0 -0.069963 0 4.034995 0 0 -0.073241 0 4.058589 0 0 -0.087309 -0.067731 0 4.01892 0
|
| 93 |
+
C C45 1 0.06962681 0.22842029 0.16824854 1 0 -0.057227 0 3.781801 0 0 -0.070034 0 4.035098 0 0 -0.073342 0 4.058678 0 0 -0.087398 -0.067796 0 4.019028 0
|
| 94 |
+
C C46 1 0.56952189 0.16829416 0.22840681 1 0 -0.056929 0 3.781868 0 0 -0.06973 0 4.035163 0 0 -0.073006 0 4.058752 0 0 -0.087233 -0.067516 0 4.019098 0
|
| 95 |
+
C C47 1 0.93042876 0.77156891 0.83172410 1 0 -0.057243 0 3.782155 0 0 -0.070073 0 4.035425 0 0 -0.073402 0 4.05901 0 0 -0.087391 -0.067839 0 4.019358 0
|
| 96 |
+
C C48 1 0.32706492 0.92815031 0.73118511 1 0 -0.105972 0 3.731375 0 0 -0.129796 0 3.980883 0 0 -0.131952 0 4.002625 0 0 -0.086144 -0.128121 0 3.966132 0
|
| 97 |
+
C C49 1 0.17295666 0.26884734 0.07183294 1 0 -0.106188 0 3.73166 0 0 -0.129892 0 3.981262 0 0 -0.132031 0 4.003034 0 0 -0.086142 -0.128231 0 3.966503 0
|
| 98 |
+
C C50 1 0.67284300 0.07186910 0.26882039 1 0 -0.106435 0 3.731995 0 0 -0.130278 0 3.981435 0 0 -0.132414 0 4.003189 0 0 -0.086417 -0.128653 0 3.966674 0
|
| 99 |
+
C C51 1 0.82711511 0.73114448 0.92814979 1 0 -0.106208 0 3.731419 0 0 -0.129928 0 3.980932 0 0 -0.132074 0 4.00272 0 0 -0.08623 -0.128299 0 3.966157 0
|
| 100 |
+
C C52 1 0.30123706 0.94878904 0.61807569 1 0 0.026918 0 3.783956 0 0 0.04583 0 4.013344 0 0 0.042656 0 4.038178 0 0 -0.003854 0.047755 0 3.996554 0
|
| 101 |
+
C C53 1 0.19877875 0.38195910 0.05120067 1 0 0.027032 0 3.784017 0 0 0.045718 0 4.013831 0 0 0.042534 0 4.038671 0 0 -0.003821 0.047649 0 3.997028 0
|
| 102 |
+
C C54 1 0.69868884 0.05121914 0.38192567 1 0 0.027174 0 3.783978 0 0 0.046432 0 4.013074 0 0 0.043255 0 4.037894 0 0 -0.003669 0.048359 0 3.996303 0
|
| 103 |
+
C C55 1 0.80129171 0.61803418 0.94879572 1 0 0.027131 0 3.784066 0 0 0.046137 0 4.013504 0 0 0.042957 0 4.038339 0 0 -0.003815 0.048066 0 3.99672 0
|
| 104 |
+
C C56 1 0.20135802 0.04729228 0.57021091 1 0 -0.035371 0 3.668964 0 0 -0.061228 0 3.91848 0 0 -0.057835 0 3.9358 0 0 -0.06559 -0.063195 0 3.906648 0
|
| 105 |
+
C C57 1 0.29865641 0.42983212 0.95269252 1 0 -0.036172 0 3.669081 0 0 -0.061847 0 3.918537 0 0 -0.058454 0 3.935865 0 0 -0.065778 -0.063787 0 3.90671 0
|
| 106 |
+
C C58 1 0.79856440 0.95271262 0.42978402 1 0 -0.035888 0 3.669108 0 0 -0.06179 0 3.91858 0 0 -0.058412 0 3.935935 0 0 -0.065772 -0.063747 0 3.906709 0
|
| 107 |
+
C C59 1 0.70141369 0.57016777 0.04730370 1 0 -0.036196 0 3.668887 0 0 -0.061985 0 3.918471 0 0 -0.058589 0 3.935798 0 0 -0.065797 -0.063959 0 3.906636 0
|
| 108 |
+
C C60 1 0.18396230 0.06271638 0.45929640 1 0 -0.127161 0 3.753604 0 0 -0.139274 0 4.008025 0 0 -0.147127 0 4.029902 0 0 -0.091993 -0.134215 0 3.993236 0
|
| 109 |
+
C C61 1 0.31604321 0.54074905 0.93727840 1 0 -0.126488 0 3.753209 0 0 -0.138554 0 4.007437 0 0 -0.146406 0 4.029317 0 0 -0.091697 -0.133475 0 3.99262 0
|
| 110 |
+
C C62 1 0.81597379 0.93728377 0.54069868 1 0 -0.126891 0 3.753849 0 0 -0.138994 0 4.008122 0 0 -0.146848 0 4.029992 0 0 -0.091835 -0.133925 0 3.99333 0
|
| 111 |
+
C C63 1 0.68402285 0.45925150 0.06272622 1 0 -0.126474 0 3.753026 0 0 -0.138547 0 4.00732 0 0 -0.146401 0 4.029192 0 0 -0.091617 -0.13348 0 3.992535 0
|
| 112 |
+
C C64 1 0.26053509 0.97803589 0.39619724 1 0 0.155663 0 3.704544 0 0 0.120932 0 3.961323 0 0 0.1309 0 3.977703 0 0 0.056704 0.11454 0 3.949932 0
|
| 113 |
+
C C65 1 0.23947273 0.60383882 0.02196579 1 0 0.15535 0 3.704805 0 0 0.120668 0 3.96151 0 0 0.13065 0 3.977881 0 0 0.056606 0.114273 0 3.950116 0
|
| 114 |
+
C C66 1 0.73942776 0.02196223 0.60379790 1 0 0.155795 0 3.704332 0 0 0.121066 0 3.961109 0 0 0.131045 0 3.977474 0 0 0.056573 0.114676 0 3.949711 0
|
| 115 |
+
C C67 1 0.76058492 0.39615740 0.97804274 1 0 0.15561 0 3.704665 0 0 0.120891 0 3.961421 0 0 0.13087 0 3.977795 0 0 0.056484 0.114502 0 3.950027 0
|
| 116 |
+
C C68 1 0.38175950 0.86887324 0.54697286 1 0 0.112647 0 3.757377 0 0 0.107383 0 3.989389 0 0 0.111854 0 4.013404 0 0 0.105442 0.104477 0 3.973139 0
|
| 117 |
+
C C69 1 0.11825262 0.45305388 0.13112254 1 0 0.112983 0 3.757138 0 0 0.10745 0 3.98961 0 0 0.111923 0 4.013626 0 0 0.105336 0.104543 0 3.973364 0
|
| 118 |
+
C C70 1 0.61818387 0.13113763 0.45303522 1 0 0.113108 0 3.757008 0 0 0.107407 0 3.989542 0 0 0.111879 0 4.01356 0 0 0.10557 0.104498 0 3.973291 0
|
| 119 |
+
C C71 1 0.88180714 0.54693261 0.86887271 1 0 0.112853 0 3.757283 0 0 0.107195 0 3.989912 0 0 0.111672 0 4.013925 0 0 0.105363 0.104293 0 3.973661 0
|
| 120 |
+
N N72 1 0.35497403 0.88498595 0.43851809 1 0 -0.355114 0 3.294371 0 0 -0.280464 0 3.557378 0 0 -0.301633 0 3.578411 0 0 -0.335212 -0.266113 0 3.5428 0
|
| 121 |
+
N N73 1 0.14503447 0.56150781 0.11501456 1 0 -0.355248 0 3.294468 0 0 -0.280428 0 3.557477 0 0 -0.301596 0 3.578497 0 0 -0.335127 -0.266072 0 3.542897 0
|
| 122 |
+
N N74 1 0.64498418 0.11501527 0.56148673 1 0 -0.355466 0 3.294246 0 0 -0.280693 0 3.557393 0 0 -0.301863 0 3.578423 0 0 -0.335267 -0.266343 0 3.542816 0
|
| 123 |
+
N N75 1 0.85501835 0.43848010 0.88499088 1 0 -0.355225 0 3.294369 0 0 -0.280372 0 3.557402 0 0 -0.301544 0 3.578432 0 0 -0.33502 -0.266023 0 3.542832 0
|
| 124 |
+
N N76 1 0.57962994 0.69465734 0.51632042 1 0 -0.65444 0 3.127961 0 0 -0.602605 0 3.354831 0 0 -0.621585 0 3.354196 0 0 -0.614435 -0.589091 0 3.355141 0
|
| 125 |
+
N N77 1 0.92037904 0.48368747 0.30534149 1 0 -0.654675 0 3.128059 0 0 -0.602793 0 3.35488 0 0 -0.621773 0 3.354246 0 0 -0.614512 -0.589277 0 3.3552 0
|
| 126 |
+
N N78 1 0.42034340 0.30535712 0.48370432 1 0 -0.654781 0 3.127803 0 0 -0.602616 0 3.354399 0 0 -0.621595 0 3.353766 0 0 -0.614499 -0.589106 0 3.354716 0
|
| 127 |
+
N N79 1 0.07965140 0.51628373 0.69464771 1 0 -0.654871 0 3.127728 0 0 -0.602713 0 3.354345 0 0 -0.621689 0 3.35371 0 0 -0.614586 -0.5892 0 3.354658 0
|
| 128 |
+
Cl Cl80 1 0.45244105 0.53427915 0.31653092 1 0 -0.58824 0 0.949521 0 0 -0.523501 0 1.208813 0 0 -0.540097 0 1.189351 0 0 -0.294267 -0.511321 0 1.222041 0
|
| 129 |
+
Cl Cl81 1 0.04754291 0.68347554 0.46573720 1 0 -0.58821 0 0.949605 0 0 -0.523459 0 1.208866 0 0 -0.540078 0 1.189445 0 0 -0.294228 -0.511281 0 1.222103 0
|
| 130 |
+
Cl Cl82 1 0.54759273 0.46571910 0.68348132 1 0 -0.58824 0 0.94956 0 0 -0.523474 0 1.208834 0 0 -0.540073 0 1.189365 0 0 -0.294258 -0.511302 0 1.222088 0
|
| 131 |
+
Cl Cl83 1 0.95243387 0.31651276 0.53426773 1 0 -0.588236 0 0.949668 0 0 -0.523481 0 1.208982 0 0 -0.540082 0 1.189523 0 0 -0.294233 -0.511297 0 1.222227 0
|
| 132 |
+
Cl Cl84 1 0.75001024 0.78127984 0.21871783 1 0 -0.557649 0 1.026449 0 0 -0.492292 0 1.315501 0 0 -0.509417 0 1.291093 0 0 -0.294543 -0.480002 0 1.332696 0
|
| 133 |
+
Cl Cl85 1 0.24999999 0.21871309 0.78129192 1 0 -0.557669 0 1.026473 0 0 -0.492338 0 1.315585 0 0 -0.509474 0 1.291185 0 0 -0.29456 -0.480033 0 1.332759 0
|
| 134 |
+
Cl Cl86 1 0.25000473 0.81306698 0.18694991 1 0 -0.57356 0 0.928819 0 0 -0.506624 0 1.175071 0 0 -0.525315 0 1.154305 0 0 -0.325195 -0.493025 0 1.189539 0
|
| 135 |
+
Cl Cl87 1 0.74999789 0.18691835 0.81306176 1 0 -0.573508 0 0.928685 0 0 -0.506555 0 1.174898 0 0 -0.525243 0 1.154133 0 0 -0.325195 -0.492961 0 1.189387 0
|
qmof_database/relaxed_structures/qmof-4458a96.cif
ADDED
|
@@ -0,0 +1,175 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnPH4C5NO3F
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.24477717
|
| 5 |
+
_cell_length_b 9.81199049
|
| 6 |
+
_cell_length_c 17.80288532
|
| 7 |
+
_cell_angle_alpha 89.99998484
|
| 8 |
+
_cell_angle_beta 101.51788849
|
| 9 |
+
_cell_angle_gamma 90.00001350
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnPH4C5NO3F
|
| 12 |
+
_chemical_formula_sum 'Zn8 P8 H32 C40 N8 O24 F8'
|
| 13 |
+
_cell_volume 1411.20963696
|
| 14 |
+
_cell_formula_units_Z 8
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
Zn Zn0 1 0.26071921 0.42443275 0.04600601 1 0 1.19311 0 1.7987 0 0 1.015057 0 2.286909 0 0 1.057424 0 2.227715 0 0 0.731985 0.984655 0 2.328398 0
|
| 49 |
+
Zn Zn1 1 0.23928384 0.92443199 0.95399451 1 0 1.193146 0 1.798654 0 0 1.015147 0 2.286708 0 0 1.057458 0 2.227667 0 0 0.731998 0.984688 0 2.328354 0
|
| 50 |
+
Zn Zn2 1 0.73928211 0.57556806 0.95399419 1 0 1.193131 0 1.798711 0 0 1.015116 0 2.286777 0 0 1.057426 0 2.227733 0 0 0.731982 0.984655 0 2.328407 0
|
| 51 |
+
Zn Zn3 1 0.76072246 0.07556781 0.04600725 1 0 1.193139 0 1.798709 0 0 1.015084 0 2.28692 0 0 1.05745 0 2.227728 0 0 0.732003 0.98468 0 2.328418 0
|
| 52 |
+
Zn Zn4 1 0.75413421 0.56591263 0.54421574 1 0 1.197305 0 1.793049 0 0 1.019051 0 2.280908 0 0 1.061302 0 2.221848 0 0 0.734027 0.988795 0 2.3224 0
|
| 53 |
+
Zn Zn5 1 0.74586542 0.06591421 0.45578527 1 0 1.197299 0 1.792989 0 0 1.019062 0 2.280841 0 0 1.061312 0 2.221787 0 0 0.734026 0.988799 0 2.322331 0
|
| 54 |
+
Zn Zn6 1 0.24586462 0.43408716 0.45578368 1 0 1.197282 0 1.793027 0 0 1.019025 0 2.280875 0 0 1.061277 0 2.221822 0 0 0.73401 0.988772 0 2.322392 0
|
| 55 |
+
Zn Zn7 1 0.25413219 0.93408661 0.54421461 1 0 1.19729 0 1.792971 0 0 1.019027 0 2.280832 0 0 1.061283 0 2.221771 0 0 0.734016 0.988771 0 2.322332 0
|
| 56 |
+
P P8 1 0.34107228 0.62013595 0.91851242 1 0 1.74696 0 4.941964 0 0 1.560084 0 5.476183 0 0 1.621942 0 5.414685 0 0 0.41818 1.516265 0 5.518671 0
|
| 57 |
+
P P9 1 0.15892946 0.12013668 0.08148802 1 0 1.747179 0 4.941717 0 0 1.559758 0 5.476804 0 0 1.622206 0 5.41439 0 0 0.418326 1.516543 0 5.518354 0
|
| 58 |
+
P P10 1 0.65892781 0.37986384 0.08148767 1 0 1.746989 0 4.941931 0 0 1.559527 0 5.477062 0 0 1.621974 0 5.414651 0 0 0.418202 1.516317 0 5.518602 0
|
| 59 |
+
P P11 1 0.84107312 0.87986312 0.91851285 1 0 1.747047 0 4.941977 0 0 1.560184 0 5.476185 0 0 1.622042 0 5.414688 0 0 0.418171 1.516374 0 5.518656 0
|
| 60 |
+
P P12 1 0.64784540 0.86552868 0.57893508 1 0 1.750489 0 4.934257 0 0 1.562235 0 5.470712 0 0 1.623682 0 5.409865 0 0 0.420043 1.518857 0 5.512631 0
|
| 61 |
+
P P13 1 0.85215429 0.36552928 0.42106533 1 0 1.750457 0 4.934441 0 0 1.562179 0 5.470911 0 0 1.62363 0 5.410075 0 0 0.420018 1.5188 0 5.51285 0
|
| 62 |
+
P P14 1 0.35215345 0.13447213 0.42106490 1 0 1.750584 0 4.934201 0 0 1.562331 0 5.470641 0 0 1.623783 0 5.409801 0 0 0.42006 1.518949 0 5.512587 0
|
| 63 |
+
P P15 1 0.14784332 0.63447154 0.57893455 1 0 1.750644 0 4.934254 0 0 1.562361 0 5.470742 0 0 1.623802 0 5.40992 0 0 0.420084 1.518975 0 5.512678 0
|
| 64 |
+
H H16 1 0.33142052 0.21307481 0.94546544 1 0 0.085491 0 0.966392 0 0 0.094132 0 1.031645 0 0 0.09659 0 1.028887 0 0 0.118692 0.092166 0 1.033988 0
|
| 65 |
+
H H17 1 0.16857751 0.71307652 0.05453411 1 0 0.085513 0 0.966394 0 0 0.094135 0 1.031668 0 0 0.096594 0 1.028904 0 0 0.118688 0.092164 0 1.034009 0
|
| 66 |
+
H H18 1 0.66857955 0.78692601 0.05453409 1 0 0.085472 0 0.966374 0 0 0.094106 0 1.031655 0 0 0.096562 0 1.028893 0 0 0.118685 0.092136 0 1.033994 0
|
| 67 |
+
H H19 1 0.83142133 0.28692532 0.94546532 1 0 0.085503 0 0.966314 0 0 0.094127 0 1.031598 0 0 0.096586 0 1.028839 0 0 0.118682 0.092163 0 1.033938 0
|
| 68 |
+
H H20 1 0.45008239 0.36255420 0.85909884 1 0 0.118148 0 0.981561 0 0 0.126857 0 1.043419 0 0 0.130008 0 1.042444 0 0 0.110089 0.124544 0 1.0444 0
|
| 69 |
+
H H21 1 0.04991446 0.86255482 0.14090115 1 0 0.118136 0 0.981591 0 0 0.126846 0 1.043438 0 0 0.130009 0 1.042438 0 0 0.110085 0.124536 0 1.044415 0
|
| 70 |
+
H H22 1 0.54991518 0.63744662 0.14089935 1 0 0.118151 0 0.981589 0 0 0.126866 0 1.043437 0 0 0.130021 0 1.042462 0 0 0.110091 0.124557 0 1.044418 0
|
| 71 |
+
H H23 1 0.95008442 0.13744498 0.85909996 1 0 0.118138 0 0.981587 0 0 0.126864 0 1.043428 0 0 0.130016 0 1.042448 0 0 0.110096 0.12455 0 1.044412 0
|
| 72 |
+
H H24 1 0.49010507 0.00490509 0.71986001 1 0 0.125635 0 0.959882 0 0 0.134518 0 1.020234 0 0 0.137801 0 1.018942 0 0 0.111269 0.131981 0 1.021561 0
|
| 73 |
+
H H25 1 0.00989418 0.50490360 0.28014079 1 0 0.125671 0 0.959776 0 0 0.134492 0 1.020249 0 0 0.137806 0 1.018872 0 0 0.11129 0.131988 0 1.021486 0
|
| 74 |
+
H H26 1 0.50989751 0.99509573 0.28014086 1 0 0.125667 0 0.959789 0 0 0.134505 0 1.020244 0 0 0.137821 0 1.018863 0 0 0.111277 0.131998 0 1.021479 0
|
| 75 |
+
H H27 1 0.99010467 0.49509518 0.71985919 1 0 0.125631 0 0.959818 0 0 0.134526 0 1.020159 0 0 0.13781 0 1.018864 0 0 0.111281 0.131992 0 1.021475 0
|
| 76 |
+
H H28 1 0.37891129 0.87047357 0.81479169 1 0 0.087673 0 0.934599 0 0 0.095235 0 0.997675 0 0 0.097824 0 0.994757 0 0 0.120831 0.093145 0 1.000077 0
|
| 77 |
+
H H29 1 0.12108926 0.37047423 0.18520805 1 0 0.08769 0 0.934593 0 0 0.095057 0 0.997976 0 0 0.097843 0 0.994747 0 0 0.120835 0.093164 0 1.000067 0
|
| 78 |
+
H H30 1 0.62109624 0.12952419 0.18520961 1 0 0.087661 0 0.934633 0 0 0.095036 0 0.998003 0 0 0.097821 0 0.994776 0 0 0.120826 0.093156 0 1.000078 0
|
| 79 |
+
H H31 1 0.87891083 0.62952454 0.81479204 1 0 0.087659 0 0.934646 0 0 0.095259 0 0.997659 0 0 0.097848 0 0.99474 0 0 0.120839 0.09316 0 1.000065 0
|
| 80 |
+
H H32 1 0.73271445 0.27102343 0.57131533 1 0 0.086816 0 0.965802 0 0 0.096235 0 1.029658 0 0 0.098641 0 1.027319 0 0 0.118174 0.094264 0 1.031716 0
|
| 81 |
+
H H33 1 0.76728768 0.77102395 0.42868531 1 0 0.086809 0 0.965808 0 0 0.096226 0 1.029667 0 0 0.098633 0 1.027329 0 0 0.118176 0.094253 0 1.031724 0
|
| 82 |
+
H H34 1 0.26728313 0.72897739 0.42868342 1 0 0.08681 0 0.965844 0 0 0.096249 0 1.029676 0 0 0.098655 0 1.027338 0 0 0.118196 0.094278 0 1.031735 0
|
| 83 |
+
H H35 1 0.23271118 0.22897483 0.57131524 1 0 0.08678 0 0.96588 0 0 0.096221 0 1.029706 0 0 0.098628 0 1.027365 0 0 0.118177 0.094245 0 1.031775 0
|
| 84 |
+
H H36 1 0.63568466 0.11950980 0.66324176 1 0 0.116855 0 0.967681 0 0 0.125552 0 1.029526 0 0 0.128613 0 1.028625 0 0 0.111495 0.123242 0 1.030504 0
|
| 85 |
+
H H37 1 0.86431498 0.61950937 0.33675925 1 0 0.116878 0 0.967673 0 0 0.125578 0 1.029505 0 0 0.12864 0 1.028605 0 0 0.111512 0.123272 0 1.030489 0
|
| 86 |
+
H H38 1 0.36431170 0.88049204 0.33675745 1 0 0.116816 0 0.967713 0 0 0.125532 0 1.029531 0 0 0.128593 0 1.028633 0 0 0.111508 0.123229 0 1.030505 0
|
| 87 |
+
H H39 1 0.13568265 0.38049043 0.66324120 1 0 0.116835 0 0.967598 0 0 0.125537 0 1.029442 0 0 0.128598 0 1.02854 0 0 0.111467 0.123229 0 1.03042 0
|
| 88 |
+
H H40 1 0.45990877 0.47940819 0.76419964 1 0 0.125808 0 0.944969 0 0 0.134706 0 1.004124 0 0 0.138151 0 1.002618 0 0 0.113979 0.132063 0 1.005553 0
|
| 89 |
+
H H41 1 0.04009058 0.97940774 0.23580054 1 0 0.1258 0 0.944977 0 0 0.134666 0 1.004214 0 0 0.138142 0 1.002629 0 0 0.11398 0.13205 0 1.005563 0
|
| 90 |
+
H H42 1 0.54009129 0.52059161 0.23579932 1 0 0.125822 0 0.944944 0 0 0.134681 0 1.004196 0 0 0.138158 0 1.002609 0 0 0.113978 0.132068 0 1.005548 0
|
| 91 |
+
H H43 1 0.95990952 0.02059104 0.76420011 1 0 0.125822 0 0.944958 0 0 0.134716 0 1.004124 0 0 0.138161 0 1.002617 0 0 0.113985 0.132073 0 1.005552 0
|
| 92 |
+
H H44 1 0.56137594 0.61504431 0.66695799 1 0 0.088065 0 0.938797 0 0 0.093625 0 1.004917 0 0 0.096185 0 1.001953 0 0 0.121384 0.091713 0 1.007114 0
|
| 93 |
+
H H45 1 0.93862367 0.11504292 0.33304189 1 0 0.08808 0 0.938815 0 0 0.093616 0 1.004961 0 0 0.096184 0 1.001987 0 0 0.121378 0.091711 0 1.007149 0
|
| 94 |
+
H H46 1 0.43862289 0.38495855 0.33304144 1 0 0.088077 0 0.938837 0 0 0.09363 0 1.004953 0 0 0.096198 0 1.001977 0 0 0.121384 0.091723 0 1.007141 0
|
| 95 |
+
H H47 1 0.06137643 0.88495687 0.66695876 1 0 0.088071 0 0.938824 0 0 0.09361 0 1.004964 0 0 0.09617 0 1.002001 0 0 0.121373 0.091696 0 1.00716 0
|
| 96 |
+
C C48 1 0.37039132 0.17152770 0.89526259 1 0 0.158077 0 3.672096 0 0 0.127227 0 3.920514 0 0 0.134787 0 3.938447 0 0 0.053968 0.122327 0 3.908582 0
|
| 97 |
+
C C49 1 0.12960670 0.67152938 0.10473697 1 0 0.158022 0 3.672181 0 0 0.127163 0 3.920591 0 0 0.134722 0 3.938549 0 0 0.053948 0.122272 0 3.908672 0
|
| 98 |
+
C C50 1 0.62960751 0.82847210 0.10473683 1 0 0.158133 0 3.672054 0 0 0.127243 0 3.920499 0 0 0.134804 0 3.938456 0 0 0.053978 0.122351 0 3.908584 0
|
| 99 |
+
C C51 1 0.87039461 0.32847042 0.89526267 1 0 0.158062 0 3.672075 0 0 0.127195 0 3.920539 0 0 0.134753 0 3.938474 0 0 0.053944 0.122292 0 3.908609 0
|
| 100 |
+
C C52 1 0.43511287 0.25451496 0.84557826 1 0 -0.13737 0 3.65559 0 0 -0.15657 0 3.900496 0 0 -0.164568 0 3.922121 0 0 -0.075433 -0.151298 0 3.886003 0
|
| 101 |
+
C C53 1 0.06488644 0.75451558 0.15442252 1 0 -0.137339 0 3.655631 0 0 -0.156524 0 3.900451 0 0 -0.164519 0 3.922112 0 0 -0.075392 -0.151249 0 3.88598 0
|
| 102 |
+
C C54 1 0.56488845 0.74548484 0.15442194 1 0 -0.137381 0 3.655602 0 0 -0.156577 0 3.900477 0 0 -0.164574 0 3.922131 0 0 -0.075425 -0.151304 0 3.886016 0
|
| 103 |
+
C C55 1 0.93511117 0.24548320 0.84557736 1 0 -0.137361 0 3.655611 0 0 -0.156573 0 3.900511 0 0 -0.164571 0 3.922139 0 0 -0.075416 -0.151299 0 3.886022 0
|
| 104 |
+
C C56 1 0.47925552 0.19802083 0.78012158 1 0 0.088812 0 3.751872 0 0 0.100961 0 3.981988 0 0 0.104783 0 4.004026 0 0 0.015584 0.09851 0 3.966763 0
|
| 105 |
+
C C57 1 0.02074253 0.69801938 0.21987854 1 0 0.088789 0 3.751889 0 0 0.10095 0 3.981921 0 0 0.104775 0 4.003976 0 0 0.015534 0.098497 0 3.966712 0
|
| 106 |
+
C C58 1 0.52074582 0.80197998 0.21987919 1 0 0.088776 0 3.75186 0 0 0.100897 0 3.981921 0 0 0.104723 0 4.003976 0 0 0.015515 0.098442 0 3.966711 0
|
| 107 |
+
C C59 1 0.97925631 0.30197940 0.78012089 1 0 0.088803 0 3.751867 0 0 0.10095 0 3.981948 0 0 0.104771 0 4.003987 0 0 0.015575 0.098493 0 3.966727 0
|
| 108 |
+
C C60 1 0.46025030 0.05666827 0.76951711 1 0 -0.139635 0 3.661144 0 0 -0.161607 0 3.912908 0 0 -0.16884 0 3.933491 0 0 -0.076325 -0.156981 0 3.899267 0
|
| 109 |
+
C C61 1 0.03975019 0.55666783 0.23048324 1 0 -0.13958 0 3.661007 0 0 -0.161658 0 3.913026 0 0 -0.168778 0 3.933367 0 0 -0.076303 -0.156914 0 3.899138 0
|
| 110 |
+
C C62 1 0.53975228 0.94333152 0.23048376 1 0 -0.139601 0 3.66099 0 0 -0.16167 0 3.912997 0 0 -0.168789 0 3.933336 0 0 -0.076265 -0.156924 0 3.899107 0
|
| 111 |
+
C C63 1 0.96025115 0.44333095 0.76951753 1 0 -0.139591 0 3.661054 0 0 -0.161582 0 3.912807 0 0 -0.168815 0 3.93339 0 0 -0.076321 -0.15695 0 3.899152 0
|
| 112 |
+
C C64 1 0.39592924 0.98008130 0.82213482 1 0 0.153323 0 3.688626 0 0 0.117185 0 3.949122 0 0 0.124912 0 3.966529 0 0 0.054436 0.112104 0 3.937354 0
|
| 113 |
+
C C65 1 0.10407258 0.48008196 0.17786558 1 0 0.153276 0 3.688624 0 0 0.116985 0 3.949512 0 0 0.124861 0 3.966533 0 0 0.054426 0.112045 0 3.937363 0
|
| 114 |
+
C C66 1 0.60407581 0.01991748 0.17786626 1 0 0.153313 0 3.688663 0 0 0.117008 0 3.949552 0 0 0.124884 0 3.966573 0 0 0.054428 0.112062 0 3.937393 0
|
| 115 |
+
C C67 1 0.89592627 0.51991681 0.82213441 1 0 0.153309 0 3.68869 0 0 0.11716 0 3.949156 0 0 0.124886 0 3.966563 0 0 0.054444 0.11208 0 3.937385 0
|
| 116 |
+
C C68 1 0.67015354 0.31246862 0.61467579 1 0 0.15088 0 3.678927 0 0 0.119457 0 3.927621 0 0 0.126922 0 3.94587 0 0 0.052113 0.114668 0 3.915425 0
|
| 117 |
+
C C69 1 0.82984612 0.81246816 0.38532406 1 0 0.150922 0 3.678832 0 0 0.119497 0 3.92752 0 0 0.126962 0 3.945775 0 0 0.052145 0.114708 0 3.915326 0
|
| 118 |
+
C C70 1 0.32984404 0.68753322 0.38532296 1 0 0.150864 0 3.678899 0 0 0.119414 0 3.92759 0 0 0.126878 0 3.945846 0 0 0.052097 0.114623 0 3.915403 0
|
| 119 |
+
C C71 1 0.17015522 0.18753164 0.61467670 1 0 0.150882 0 3.678941 0 0 0.119449 0 3.927628 0 0 0.126914 0 3.945876 0 0 0.052107 0.114658 0 3.915443 0
|
| 120 |
+
C C72 1 0.61578779 0.22850093 0.66710787 1 0 -0.143747 0 3.676586 0 0 -0.162081 0 3.922987 0 0 -0.170356 0 3.944879 0 0 -0.074769 -0.156563 0 3.908207 0
|
| 121 |
+
C C73 1 0.88421309 0.72850051 0.33289267 1 0 -0.143824 0 3.676612 0 0 -0.162177 0 3.922984 0 0 -0.170448 0 3.944885 0 0 -0.074863 -0.156665 0 3.908228 0
|
| 122 |
+
C C74 1 0.38421105 0.77149989 0.33289212 1 0 -0.143646 0 3.676633 0 0 -0.162026 0 3.922983 0 0 -0.170296 0 3.944887 0 0 -0.074774 -0.15651 0 3.908214 0
|
| 123 |
+
C C75 1 0.11578701 0.27149827 0.66710799 1 0 -0.143737 0 3.676394 0 0 -0.16211 0 3.922804 0 0 -0.170385 0 3.944694 0 0 -0.074793 -0.156589 0 3.908025 0
|
| 124 |
+
C C76 1 0.53925026 0.28499098 0.72353344 1 0 0.090125 0 3.753881 0 0 0.101858 0 3.983282 0 0 0.106125 0 4.005298 0 0 0.015765 0.099224 0 3.967987 0
|
| 125 |
+
C C77 1 0.96074815 0.78498957 0.27646631 1 0 0.090063 0 3.753942 0 0 0.101838 0 3.983234 0 0 0.106108 0 4.00527 0 0 0.015797 0.099205 0 3.967965 0
|
| 126 |
+
C C78 1 0.46074733 0.71501086 0.27646587 1 0 0.090017 0 3.753994 0 0 0.101851 0 3.983225 0 0 0.106119 0 4.005262 0 0 0.015752 0.099218 0 3.967952 0
|
| 127 |
+
C C79 1 0.03925070 0.21500920 0.72353367 1 0 0.090114 0 3.753819 0 0 0.10192 0 3.983111 0 0 0.106188 0 4.005127 0 0 0.015813 0.099283 0 3.967818 0
|
| 128 |
+
C C80 1 0.51918453 0.42715173 0.72295716 1 0 -0.139802 0 3.656603 0 0 -0.159938 0 3.908039 0 0 -0.167762 0 3.929015 0 0 -0.073009 -0.154873 0 3.893976 0
|
| 129 |
+
C C81 1 0.98081515 0.92715135 0.27704268 1 0 -0.139753 0 3.656609 0 0 -0.159917 0 3.908025 0 0 -0.167734 0 3.929007 0 0 -0.073002 -0.154832 0 3.893952 0
|
| 130 |
+
C C82 1 0.48081304 0.57284909 0.27704102 1 0 -0.13971 0 3.656605 0 0 -0.159903 0 3.908005 0 0 -0.167723 0 3.928994 0 0 -0.072969 -0.154823 0 3.893938 0
|
| 131 |
+
C C83 1 0.01918369 0.07284845 0.72295731 1 0 -0.139793 0 3.656629 0 0 -0.159957 0 3.908039 0 0 -0.167782 0 3.929016 0 0 -0.073003 -0.154882 0 3.893964 0
|
| 132 |
+
C C84 1 0.57611137 0.50481591 0.66848400 1 0 0.154778 0 3.690685 0 0 0.119578 0 3.949664 0 0 0.127517 0 3.967292 0 0 0.05434 0.1145 0 3.937594 0
|
| 133 |
+
C C85 1 0.92388821 0.00481554 0.33151589 1 0 0.154789 0 3.690743 0 0 0.119601 0 3.949696 0 0 0.127543 0 3.967348 0 0 0.054373 0.11452 0 3.937645 0
|
| 134 |
+
C C86 1 0.42388870 0.49518593 0.33151553 1 0 0.154714 0 3.690903 0 0 0.119533 0 3.949825 0 0 0.127475 0 3.967477 0 0 0.054351 0.11446 0 3.937772 0
|
| 135 |
+
C C87 1 0.07611188 0.99518425 0.66848420 1 0 0.154786 0 3.69074 0 0 0.119611 0 3.949703 0 0 0.12755 0 3.967333 0 0 0.054373 0.114535 0 3.937625 0
|
| 136 |
+
N N88 1 0.34949573 0.03638896 0.88364490 1 0 -0.364422 0 3.314635 0 0 -0.27861 0 3.600628 0 0 -0.298613 0 3.614419 0 0 -0.334074 -0.264761 0 3.591138 0
|
| 137 |
+
N N89 1 0.15050351 0.53638962 0.11635534 1 0 -0.3644 0 3.314623 0 0 -0.2786 0 3.600629 0 0 -0.298589 0 3.61441 0 0 -0.334077 -0.26474 0 3.59113 0
|
| 138 |
+
N N90 1 0.65050683 0.96361083 0.11635541 1 0 -0.364445 0 3.314674 0 0 -0.278626 0 3.600696 0 0 -0.298615 0 3.614477 0 0 -0.334096 -0.264772 0 3.591209 0
|
| 139 |
+
N N91 1 0.84949657 0.46360916 0.88364476 1 0 -0.36441 0 3.314649 0 0 -0.278604 0 3.600659 0 0 -0.298606 0 3.61445 0 0 -0.334089 -0.264755 0 3.591166 0
|
| 140 |
+
N N92 1 0.65192082 0.44902501 0.61546334 1 0 -0.361177 0 3.307805 0 0 -0.275265 0 3.59261 0 0 -0.295378 0 3.606257 0 0 -0.331815 -0.261454 0 3.583352 0
|
| 141 |
+
N N93 1 0.84807763 0.94902455 0.38453640 1 0 -0.361193 0 3.307746 0 0 -0.275279 0 3.592519 0 0 -0.295394 0 3.606181 0 0 -0.331833 -0.261461 0 3.583259 0
|
| 142 |
+
N N94 1 0.34807801 0.55097581 0.38453609 1 0 -0.36117 0 3.307778 0 0 -0.27525 0 3.592542 0 0 -0.295363 0 3.606202 0 0 -0.331848 -0.261436 0 3.583295 0
|
| 143 |
+
N N95 1 0.15192122 0.05097525 0.61546359 1 0 -0.361164 0 3.307748 0 0 -0.275251 0 3.592532 0 0 -0.295366 0 3.606181 0 0 -0.331827 -0.261436 0 3.583271 0
|
| 144 |
+
O O96 1 0.24737775 0.50027443 0.94390679 1 0 -0.892981 0 1.993911 0 0 -0.799833 0 2.291217 0 0 -0.828827 0 2.264462 0 0 -0.380059 -0.779285 0 2.309732 0
|
| 145 |
+
O O97 1 0.25262396 0.00027518 0.05609367 1 0 -0.893026 0 1.993827 0 0 -0.800067 0 2.291537 0 0 -0.82889 0 2.264378 0 0 -0.380094 -0.779365 0 2.309676 0
|
| 146 |
+
O O98 1 0.75262108 0.49972639 0.05609264 1 0 -0.893013 0 1.993893 0 0 -0.800023 0 2.29159 0 0 -0.828851 0 2.264444 0 0 -0.3801 -0.779323 0 2.309722 0
|
| 147 |
+
O O99 1 0.74737740 0.99972359 0.94390765 1 0 -0.893018 0 1.993883 0 0 -0.799879 0 2.291203 0 0 -0.828869 0 2.264435 0 0 -0.380052 -0.779335 0 2.309721 0
|
| 148 |
+
O O100 1 0.50738026 0.58159028 0.89961411 1 0 -0.914585 0 2.027069 0 0 -0.827573 0 2.333614 0 0 -0.854985 0 2.30185 0 0 -0.382562 -0.807874 0 2.355208 0
|
| 149 |
+
O O101 1 0.99262182 0.08159208 0.10038599 1 0 -0.914645 0 2.027047 0 0 -0.827896 0 2.334148 0 0 -0.855076 0 2.301834 0 0 -0.382595 -0.807964 0 2.35519 0
|
| 150 |
+
O O102 1 0.49262108 0.41840850 0.10038665 1 0 -0.914594 0 2.027063 0 0 -0.827826 0 2.334153 0 0 -0.855002 0 2.301842 0 0 -0.382568 -0.807898 0 2.355195 0
|
| 151 |
+
O O103 1 0.00738076 0.91840976 0.89961489 1 0 -0.914622 0 2.027064 0 0 -0.827621 0 2.333595 0 0 -0.855034 0 2.301831 0 0 -0.382579 -0.807937 0 2.35522 0
|
| 152 |
+
O O104 1 0.34586617 0.74639880 0.96876259 1 0 -0.910865 0 2.031826 0 0 -0.81808 0 2.337164 0 0 -0.846315 0 2.307226 0 0 -0.378291 -0.798052 0 2.35791 0
|
| 153 |
+
O O105 1 0.15413685 0.24640057 0.03123851 1 0 -0.910896 0 2.031731 0 0 -0.818306 0 2.337514 0 0 -0.846381 0 2.307156 0 0 -0.378346 -0.79814 0 2.357874 0
|
| 154 |
+
O O106 1 0.65413513 0.25359998 0.03123705 1 0 -0.910847 0 2.031821 0 0 -0.818216 0 2.337555 0 0 -0.846301 0 2.307224 0 0 -0.378277 -0.798048 0 2.357904 0
|
| 155 |
+
O O107 1 0.84586575 0.75360025 0.96876292 1 0 -0.910855 0 2.031874 0 0 -0.818087 0 2.337242 0 0 -0.846314 0 2.307283 0 0 -0.378274 -0.798062 0 2.357984 0
|
| 156 |
+
O O108 1 0.75030662 0.48130903 0.44518373 1 0 -0.899538 0 2.007293 0 0 -0.805392 0 2.308062 0 0 -0.834313 0 2.280259 0 0 -0.379448 -0.784869 0 2.327364 0
|
| 157 |
+
O O109 1 0.74969927 0.98130541 0.55481720 1 0 -0.899514 0 2.007159 0 0 -0.805399 0 2.307948 0 0 -0.834321 0 2.280139 0 0 -0.379485 -0.784879 0 2.327238 0
|
| 158 |
+
O O110 1 0.24969100 0.51869077 0.55481671 1 0 -0.899575 0 2.007207 0 0 -0.805448 0 2.30801 0 0 -0.83437 0 2.280205 0 0 -0.379468 -0.784924 0 2.327311 0
|
| 159 |
+
O O111 1 0.25029954 0.01869439 0.44518166 1 0 -0.899553 0 2.007155 0 0 -0.805417 0 2.307919 0 0 -0.834338 0 2.280114 0 0 -0.379463 -0.784891 0 2.327217 0
|
| 160 |
+
O O112 1 0.98444628 0.58900480 0.59811207 1 0 -0.916137 0 2.032293 0 0 -0.829877 0 2.342337 0 0 -0.857584 0 2.310957 0 0 -0.382417 -0.809795 0 2.363491 0
|
| 161 |
+
O O113 1 0.51555210 0.08900432 0.40188827 1 0 -0.916128 0 2.032255 0 0 -0.829889 0 2.342301 0 0 -0.857591 0 2.310911 0 0 -0.382397 -0.809803 0 2.363457 0
|
| 162 |
+
O O114 1 0.01555255 0.41099704 0.40188735 1 0 -0.91611 0 2.032292 0 0 -0.829865 0 2.342344 0 0 -0.857568 0 2.310956 0 0 -0.382427 -0.80978 0 2.363499 0
|
| 163 |
+
O O115 1 0.48444672 0.91099956 0.59811059 1 0 -0.91608 0 2.032209 0 0 -0.829844 0 2.342283 0 0 -0.857554 0 2.310903 0 0 -0.382404 -0.809761 0 2.363427 0
|
| 164 |
+
O O116 1 0.63484720 0.73894378 0.52827130 1 0 -0.904095 0 2.006749 0 0 -0.812189 0 2.307696 0 0 -0.840286 0 2.278325 0 0 -0.379112 -0.79231 0 2.328123 0
|
| 165 |
+
O O117 1 0.86515122 0.23894435 0.47172902 1 0 -0.904074 0 2.006836 0 0 -0.812172 0 2.307782 0 0 -0.840268 0 2.278417 0 0 -0.379073 -0.792289 0 2.328216 0
|
| 166 |
+
O O118 1 0.36515165 0.26105704 0.47172868 1 0 -0.904095 0 2.006758 0 0 -0.812192 0 2.307693 0 0 -0.84029 0 2.27833 0 0 -0.379085 -0.792311 0 2.328137 0
|
| 167 |
+
O O119 1 0.13484762 0.76105647 0.52827041 1 0 -0.904104 0 2.006749 0 0 -0.812186 0 2.307699 0 0 -0.840287 0 2.278332 0 0 -0.379076 -0.792306 0 2.32813 0
|
| 168 |
+
F F120 1 0.23282859 0.66132638 0.83664231 1 0 -0.396247 0 1.091283 0 0 -0.329174 0 1.260749 0 0 -0.344223 0 1.240496 0 0 -0.114182 -0.31735 0 1.273675 0
|
| 169 |
+
F F121 1 0.26717439 0.16132607 0.16335824 1 0 -0.396303 0 1.091263 0 0 -0.327369 0 1.258963 0 0 -0.344279 0 1.240456 0 0 -0.114219 -0.317402 0 1.273626 0
|
| 170 |
+
F F122 1 0.76717152 0.33867443 0.16335891 1 0 -0.396253 0 1.091285 0 0 -0.327324 0 1.259 0 0 -0.344223 0 1.240487 0 0 -0.114175 -0.317361 0 1.273666 0
|
| 171 |
+
F F123 1 0.73283063 0.83867475 0.83664173 1 0 -0.396284 0 1.091297 0 0 -0.329206 0 1.260754 0 0 -0.344255 0 1.240499 0 0 -0.114192 -0.317384 0 1.273678 0
|
| 172 |
+
F F124 1 0.75374388 0.82002720 0.66065851 1 0 -0.397837 0 1.082122 0 0 -0.327442 0 1.248104 0 0 -0.341186 0 1.22648 0 0 -0.114846 -0.317563 0 1.263056 0
|
| 173 |
+
F F125 1 0.74625456 0.32002883 0.33934236 1 0 -0.397814 0 1.082137 0 0 -0.327505 0 1.248272 0 0 -0.341168 0 1.22651 0 0 -0.114866 -0.317543 0 1.26309 0
|
| 174 |
+
F F126 1 0.24625620 0.17997260 0.33934158 1 0 -0.397856 0 1.082094 0 0 -0.327569 0 1.248237 0 0 -0.341232 0 1.226473 0 0 -0.114899 -0.317606 0 1.263057 0
|
| 175 |
+
F F127 1 0.25374428 0.67997096 0.66065763 1 0 -0.397869 0 1.082096 0 0 -0.327476 0 1.248092 0 0 -0.341218 0 1.226471 0 0 -0.114888 -0.317595 0 1.26305 0
|
qmof_database/relaxed_structures/qmof-497807e.cif
ADDED
|
@@ -0,0 +1,83 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_AlH5C11NO5F2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.66085085
|
| 5 |
+
_cell_length_b 11.11448997
|
| 6 |
+
_cell_length_c 16.94075647
|
| 7 |
+
_cell_angle_alpha 85.01565599
|
| 8 |
+
_cell_angle_beta 83.83723459
|
| 9 |
+
_cell_angle_gamma 73.60316161
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural AlH5C11NO5F2
|
| 12 |
+
_chemical_formula_sum 'Al2 H10 C22 N2 O10 F4'
|
| 13 |
+
_cell_volume 1194.09067446
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Al Al0 1 0.50000493 0.49999026 0.50000520 1 2.506354 0 0.402418 1.652979 0 2.571002 0
|
| 35 |
+
Al Al1 1 0.00000142 0.49999532 0.50000415 1 2.505013 0 0.399847 1.650531 0 2.574965 0
|
| 36 |
+
H H2 1 0.20363512 0.63455107 0.43309754 1 0.641353 0 0.357459 0.439831 0 0.839753 0
|
| 37 |
+
H H3 1 0.79639830 0.36540683 0.56688799 1 0.640809 0 0.357542 0.440192 0 0.839318 0
|
| 38 |
+
H H4 1 0.84123546 0.54819463 0.73379455 1 0.138356 0 0.111732 0.122533 0 1.003366 0
|
| 39 |
+
H H5 1 0.77656175 0.54696922 0.88231304 1 0.092123 0 0.105442 0.10943 0 1.027424 0
|
| 40 |
+
H H6 1 0.44509908 0.45546448 0.89903105 1 0.125491 0 0.117056 0.143586 0 0.992315 0
|
| 41 |
+
H H7 1 0.55491313 0.54452006 0.10097137 1 0.125627 0 0.117066 0.143587 0 0.992408 0
|
| 42 |
+
H H8 1 0.22343672 0.45307622 0.11769543 1 0.092108 0 0.10535 0.10938 0 1.027499 0
|
| 43 |
+
H H9 1 0.15875222 0.45184796 0.26621279 1 0.138381 0 0.111636 0.122467 0 1.003568 0
|
| 44 |
+
H H10 1 0.25072588 0.87182137 0.53807651 1 0.145278 0 0.121066 0.15175 0 0.984169 0
|
| 45 |
+
H H11 1 0.74926840 0.12817337 0.46189794 1 0.145023 0 0.120942 0.151688 0 0.984095 0
|
| 46 |
+
C C12 1 0.63792289 0.72629915 0.50130735 1 1.562605 0 0.272797 0.661786 0 4.086888 0
|
| 47 |
+
C C13 1 0.79753884 0.49636249 0.35644445 1 1.584836 0 0.266876 0.655276 0 4.103354 0
|
| 48 |
+
C C14 1 0.36208175 0.27369122 0.49868806 1 1.562811 0 0.272883 0.661796 0 4.086741 0
|
| 49 |
+
C C15 1 0.20245864 0.50363411 0.64356105 1 1.585505 0 0.266859 0.655197 0 4.103145 0
|
| 50 |
+
C C16 1 0.17597157 0.50441999 0.73227280 1 -0.028418 0 -0.016659 -0.151895 0 3.932031 0
|
| 51 |
+
C C17 1 0.97131876 0.52924505 0.77108042 1 -0.015489 0 -0.071882 -0.047788 0 3.963632 0
|
| 52 |
+
C C18 1 0.93505991 0.52794159 0.85307339 1 -0.020535 0 -0.088355 -0.162799 0 3.958681 0
|
| 53 |
+
C C19 1 0.10697506 0.50069104 0.89969878 1 0.441235 0 0.093529 0.20285 0 4.049829 0
|
| 54 |
+
C C20 1 0.31195523 0.47683881 0.86301233 1 0.037043 0 -0.089984 -0.275643 0 3.94429 0
|
| 55 |
+
C C21 1 0.34357765 0.47859367 0.78062093 1 0.428519 0 0.112416 0.294298 0 4.027798 0
|
| 56 |
+
C C22 1 0.68804288 0.52315966 0.13699364 1 0.036918 0 -0.090027 -0.275621 0 3.94419 0
|
| 57 |
+
C C23 1 0.89303092 0.49932257 0.10030611 1 0.4409 0 0.09383 0.20303 0 4.049733 0
|
| 58 |
+
C C24 1 0.06494509 0.47208990 0.14693129 1 -0.019811 0 -0.08837 -0.162731 0 3.958591 0
|
| 59 |
+
C C25 1 0.02868419 0.47078450 0.22892563 1 -0.015433 0 -0.071895 -0.048003 0 3.963368 0
|
| 60 |
+
C C26 1 0.82401778 0.49559062 0.26773478 1 -0.029 0 -0.01645 -0.151578 0 3.931659 0
|
| 61 |
+
C C27 1 0.65642281 0.52140297 0.21938383 1 0.428592 0 0.112339 0.294238 0 4.027795 0
|
| 62 |
+
C C28 1 0.42784237 0.13333854 0.49979474 1 0.13526 0 -0.010958 -0.116903 0 3.954235 0
|
| 63 |
+
C C29 1 0.57215173 0.86665045 0.50018294 1 0.136266 0 -0.010981 -0.117328 0 3.954883 0
|
| 64 |
+
C C30 1 0.29150401 0.05749506 0.52141083 1 0.51104 0 0.106779 0.269541 0 4.033705 0
|
| 65 |
+
C C31 1 0.70849445 0.94249700 0.47856000 1 0.510646 0 0.106827 0.269649 0 4.034056 0
|
| 66 |
+
C C32 1 0.36085973 0.92769172 0.52153993 1 -0.077769 0 -0.08541 -0.201687 0 3.973067 0
|
| 67 |
+
C C33 1 0.63911802 0.07230289 0.47843590 1 -0.07699 0 -0.085204 -0.201592 0 3.972485 0
|
| 68 |
+
N N34 1 0.09201623 0.49474881 0.98372135 1 -0.544364 0 -0.145035 -0.12926 0 3.261499 0
|
| 69 |
+
N N35 1 0.90798997 0.50525814 0.01628561 1 -0.497957 0 -0.145197 -0.129454 0 3.261723 0
|
| 70 |
+
O O36 1 0.49081654 0.67271676 0.51081780 1 -1.251073 0 -0.230735 -0.580094 0 2.325727 0
|
| 71 |
+
O O37 1 0.96459044 0.48267517 0.39062260 1 -1.248462 0 -0.234914 -0.585837 0 2.336114 0
|
| 72 |
+
O O38 1 0.16684620 0.32854052 0.50760121 1 -1.247971 0 -0.229601 -0.59065 0 2.36786 0
|
| 73 |
+
O O39 1 0.38653951 0.48765897 0.60903643 1 -1.24478 0 -0.236401 -0.597594 0 2.363603 0
|
| 74 |
+
O O40 1 0.50919732 0.32726770 0.48918750 1 -1.251098 0 -0.230837 -0.580242 0 2.325872 0
|
| 75 |
+
O O41 1 0.03540614 0.51732331 0.60938286 1 -1.248578 0 -0.234866 -0.58576 0 2.336127 0
|
| 76 |
+
O O42 1 0.83315865 0.67145330 0.49240407 1 -1.247866 0 -0.229606 -0.590643 0 2.367895 0
|
| 77 |
+
O O43 1 0.61346339 0.51232634 0.39096993 1 -1.244323 0 -0.236406 -0.597667 0 2.363756 0
|
| 78 |
+
O O44 1 0.23331388 0.55604675 0.46512936 1 -1.439639 0 -0.447034 -0.999102 0 2.203403 0
|
| 79 |
+
O O45 1 0.76669576 0.44393097 0.53487999 1 -1.439182 0 -0.447076 -0.999528 0 2.203168 0
|
| 80 |
+
F F46 1 0.54575657 0.45236367 0.74862691 1 -0.62373 0 -0.085949 -0.127732 0 1.375989 0
|
| 81 |
+
F F47 1 0.45424874 0.54761977 0.25137943 1 -0.623664 0 -0.085971 -0.127767 0 1.375971 0
|
| 82 |
+
F F48 1 0.08490731 0.10880019 0.54424532 1 -0.630897 0 -0.093453 -0.135375 0 1.361239 0
|
| 83 |
+
F F49 1 0.91507416 0.89119561 0.45572319 1 -0.631062 0 -0.093435 -0.135342 0 1.361623 0
|
qmof_database/relaxed_structures/qmof-49d20c6.cif
ADDED
|
@@ -0,0 +1,160 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH12C10N4O5
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 10.14065509
|
| 5 |
+
_cell_length_b 11.06678951
|
| 6 |
+
_cell_length_c 11.36397719
|
| 7 |
+
_cell_angle_alpha 90.00017862
|
| 8 |
+
_cell_angle_beta 90.47956397
|
| 9 |
+
_cell_angle_gamma 89.99985094
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH12C10N4O5
|
| 12 |
+
_chemical_formula_sum 'Zn4 H48 C40 N16 O20'
|
| 13 |
+
_cell_volume 1275.27193405
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_spin_density
|
| 28 |
+
_atom_site_pbe_cm5_charge
|
| 29 |
+
_atom_site_pbe_ddec_charge
|
| 30 |
+
_atom_site_pbe_ddec_spin_density
|
| 31 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 32 |
+
_atom_site_pbe_magmom
|
| 33 |
+
Zn Zn0 1 0.12026520 0.89516755 0.70069210 1 0 0.696395 0.777174 0 2.377915 0
|
| 34 |
+
Zn Zn1 1 0.37973415 0.39516512 0.79930782 1 0 0.696348 0.777042 0 2.377981 0
|
| 35 |
+
Zn Zn2 1 0.87973425 0.10483381 0.29930754 1 0 0.696368 0.777141 0 2.377938 0
|
| 36 |
+
Zn Zn3 1 0.62026629 0.60483444 0.20069271 1 0 0.696399 0.77715 0 2.377979 0
|
| 37 |
+
H H4 1 0.49568386 0.12477930 0.71976525 1 0 0.105696 0.096492 0 0.997685 0
|
| 38 |
+
H H5 1 0.00431725 0.62478045 0.78023299 1 0 0.10569 0.096512 0 0.997692 0
|
| 39 |
+
H H6 1 0.50431561 0.87521935 0.28023175 1 0 0.105731 0.096588 0 0.997679 0
|
| 40 |
+
H H7 1 0.99568517 0.37522000 0.21976580 1 0 0.105721 0.096571 0 0.997709 0
|
| 41 |
+
H H8 1 0.49572221 0.07494528 0.57132161 1 0 0.10436 0.092443 0 1.000812 0
|
| 42 |
+
H H9 1 0.00427509 0.57494871 0.92867819 1 0 0.10434 0.092422 0 1.000824 0
|
| 43 |
+
H H10 1 0.50427529 0.92505157 0.42867449 1 0 0.104353 0.092442 0 1.000816 0
|
| 44 |
+
H H11 1 0.99572535 0.42505445 0.07132410 1 0 0.104346 0.092445 0 1.000811 0
|
| 45 |
+
H H12 1 0.73425019 0.07492964 0.57277900 1 0 0.104494 0.092194 0 1.0039 0
|
| 46 |
+
H H13 1 0.76574823 0.57493064 0.92721916 1 0 0.104517 0.09219 0 1.003885 0
|
| 47 |
+
H H14 1 0.26574532 0.92507173 0.42722148 1 0 0.104514 0.092195 0 1.003895 0
|
| 48 |
+
H H15 1 0.23425321 0.42507253 0.07277963 1 0 0.104493 0.092134 0 1.003878 0
|
| 49 |
+
H H16 1 0.74631750 0.11753391 0.72359846 1 0 0.105273 0.099708 0 0.981257 0
|
| 50 |
+
H H17 1 0.75368079 0.61753355 0.77639983 1 0 0.105263 0.099674 0 0.981254 0
|
| 51 |
+
H H18 1 0.25367900 0.88246474 0.27640115 1 0 0.105259 0.099693 0 0.981266 0
|
| 52 |
+
H H19 1 0.24632163 0.38246781 0.22359897 1 0 0.105276 0.099697 0 0.981247 0
|
| 53 |
+
H H20 1 0.90977719 0.89528261 0.90913059 1 0 0.11051 0.101634 0 1.053442 0
|
| 54 |
+
H H21 1 0.59022327 0.39528019 0.59087032 1 0 0.110524 0.101652 0 1.053382 0
|
| 55 |
+
H H22 1 0.09022324 0.10471876 0.09087258 1 0 0.110506 0.101597 0 1.05344 0
|
| 56 |
+
H H23 1 0.40977717 0.60471484 0.40913109 1 0 0.110517 0.10163 0 1.053436 0
|
| 57 |
+
H H24 1 0.97243474 0.79347126 0.12689184 1 0 0.120133 0.126704 0 1.03408 0
|
| 58 |
+
H H25 1 0.52756626 0.29346991 0.37310899 1 0 0.120147 0.126695 0 1.034106 0
|
| 59 |
+
H H26 1 0.02757062 0.20652919 0.87311139 1 0 0.12011 0.126647 0 1.03414 0
|
| 60 |
+
H H27 1 0.47243516 0.70652874 0.62689243 1 0 0.120126 0.126686 0 1.034111 0
|
| 61 |
+
H H28 1 0.21274278 0.72018168 0.10680134 1 0 0.305803 0.282167 0 1.010124 0
|
| 62 |
+
H H29 1 0.28725732 0.22018068 0.39319740 1 0 0.305819 0.282203 0 1.010129 0
|
| 63 |
+
H H30 1 0.78726161 0.27981877 0.89319748 1 0 0.3058 0.28219 0 1.010086 0
|
| 64 |
+
H H31 1 0.71274313 0.77981978 0.60680138 1 0 0.305795 0.282151 0 1.010132 0
|
| 65 |
+
H H32 1 0.30135914 0.76842268 0.90182553 1 0 0.132533 0.09819 0 1.038153 0
|
| 66 |
+
H H33 1 0.19863862 0.26842184 0.59817047 1 0 0.132541 0.098198 0 1.038212 0
|
| 67 |
+
H H34 1 0.69863837 0.23157688 0.09817057 1 0 0.132539 0.098184 0 1.038154 0
|
| 68 |
+
H H35 1 0.80135887 0.73157591 0.40182739 1 0 0.13256 0.098219 0 1.038209 0
|
| 69 |
+
H H36 1 0.24227020 0.62485137 0.66554850 1 0 0.118753 0.117977 0 1.026246 0
|
| 70 |
+
H H37 1 0.25772693 0.12484754 0.83445937 1 0 0.11879 0.117986 0 1.026292 0
|
| 71 |
+
H H38 1 0.75772530 0.37514728 0.33445461 1 0 0.118776 0.118005 0 1.026303 0
|
| 72 |
+
H H39 1 0.74227448 0.87514931 0.16554469 1 0 0.118774 0.118022 0 1.026295 0
|
| 73 |
+
H H40 1 0.18382020 0.49623748 0.46054081 1 0 0.122653 0.120442 0 1.008614 0
|
| 74 |
+
H H41 1 0.31617413 0.99624164 0.03947190 1 0 0.122654 0.120408 0 1.00864 0
|
| 75 |
+
H H42 1 0.81617727 0.50376207 0.53946233 1 0 0.122679 0.120486 0 1.008513 0
|
| 76 |
+
H H43 1 0.68382035 0.00376153 0.96053648 1 0 0.122651 0.120438 0 1.008549 0
|
| 77 |
+
H H44 1 0.03650001 0.64110965 0.33781680 1 0 0.310051 0.279829 0 1.001463 0
|
| 78 |
+
H H45 1 0.46350423 0.14111561 0.16218703 1 0 0.310109 0.279905 0 1.001341 0
|
| 79 |
+
H H46 1 0.96350536 0.35889172 0.66218291 1 0 0.310075 0.279882 0 1.001395 0
|
| 80 |
+
H H47 1 0.53649421 0.85888756 0.83781789 1 0 0.310092 0.279922 0 1.00137 0
|
| 81 |
+
H H48 1 0.00802987 0.84223141 0.44062569 1 0 0.136104 0.111131 0 1.021453 0
|
| 82 |
+
H H49 1 0.49197583 0.34223427 0.05936732 1 0 0.136103 0.111179 0 1.021364 0
|
| 83 |
+
H H50 1 0.99197749 0.15777176 0.55937052 1 0 0.136106 0.111185 0 1.021374 0
|
| 84 |
+
H H51 1 0.50802758 0.65776710 0.94063061 1 0 0.136097 0.111131 0 1.021447 0
|
| 85 |
+
C C52 1 0.38065512 0.96455410 0.68904323 1 0 0.20234 0.581204 0 4.202822 0
|
| 86 |
+
C C53 1 0.11934602 0.46455413 0.81095693 1 0 0.202325 0.581209 0 4.202801 0
|
| 87 |
+
C C54 1 0.61934335 0.03544455 0.31095640 1 0 0.202407 0.581387 0 4.202747 0
|
| 88 |
+
C C55 1 0.88065639 0.53544632 0.18904451 1 0 0.202356 0.581302 0 4.202938 0
|
| 89 |
+
C C56 1 0.50006492 0.04335541 0.66347039 1 0 -0.073371 -0.129997 0 3.913259 0
|
| 90 |
+
C C57 1 0.99993358 0.54335737 0.83652855 1 0 -0.073337 -0.129986 0 3.913286 0
|
| 91 |
+
C C58 1 0.49993455 0.95664143 0.33652661 1 0 -0.073388 -0.130151 0 3.913344 0
|
| 92 |
+
C C59 1 0.00006686 0.45664399 0.16347286 1 0 -0.073418 -0.130172 0 3.913524 0
|
| 93 |
+
C C60 1 0.73424573 0.03951481 0.66384637 1 0 -0.07318 -0.13002 0 3.912579 0
|
| 94 |
+
C C61 1 0.76575279 0.53951462 0.83615169 1 0 -0.07315 -0.129915 0 3.912603 0
|
| 95 |
+
C C62 1 0.26575275 0.96048474 0.33615150 1 0 -0.073177 -0.130037 0 3.912627 0
|
| 96 |
+
C C63 1 0.23424864 0.46048674 0.16384798 1 0 -0.073184 -0.129957 0 3.912555 0
|
| 97 |
+
C C64 1 0.85160722 0.95422442 0.67778495 1 0 0.207888 0.593856 0 4.167609 0
|
| 98 |
+
C C65 1 0.64839506 0.45422352 0.82221177 1 0 0.207889 0.593897 0 4.167576 0
|
| 99 |
+
C C66 1 0.14839225 0.04577694 0.32221030 1 0 0.207848 0.593829 0 4.167748 0
|
| 100 |
+
C C67 1 0.35160733 0.54577875 0.17779230 1 0 0.207798 0.593729 0 4.1677 0
|
| 101 |
+
C C68 1 0.00078631 0.85540225 0.94035416 1 0 -0.010854 -0.050005 0 4.023328 0
|
| 102 |
+
C C69 1 0.49921317 0.35540058 0.55964389 1 0 -0.01091 -0.050069 0 4.023344 0
|
| 103 |
+
C C70 1 0.99921512 0.14459821 0.05964639 1 0 -0.010793 -0.049885 0 4.023277 0
|
| 104 |
+
C C71 1 0.50078629 0.64459536 0.44035575 1 0 -0.010844 -0.049915 0 4.023224 0
|
| 105 |
+
C C72 1 0.03016722 0.80593206 0.04820566 1 0 -0.002181 -0.054161 0 3.937278 0
|
| 106 |
+
C C73 1 0.46983264 0.30593081 0.45179245 1 0 -0.002194 -0.054125 0 3.937257 0
|
| 107 |
+
C C74 1 0.96983617 0.19406840 0.95179578 1 0 -0.002134 -0.054047 0 3.937346 0
|
| 108 |
+
C C75 1 0.53016681 0.69406784 0.54820807 1 0 -0.002167 -0.054166 0 3.937114 0
|
| 109 |
+
C C76 1 0.20414083 0.79076175 0.93330188 1 0 0.138789 0.143947 0 3.944813 0
|
| 110 |
+
C C77 1 0.29585785 0.29076058 0.56669508 1 0 0.138797 0.143916 0 3.94488 0
|
| 111 |
+
C C78 1 0.79585963 0.20923780 0.06669602 1 0 0.138807 0.143996 0 3.944771 0
|
| 112 |
+
C C79 1 0.70414161 0.70923717 0.43330280 1 0 0.138797 0.14393 0 3.94484 0
|
| 113 |
+
C C80 1 0.18477356 0.65062573 0.58878510 1 0 -0.004534 -0.040551 0 3.979774 0
|
| 114 |
+
C C81 1 0.31521957 0.15062291 0.91121665 1 0 -0.00454 -0.040524 0 3.979673 0
|
| 115 |
+
C C82 1 0.81522492 0.34937563 0.41121365 1 0 -0.004577 -0.040595 0 3.979795 0
|
| 116 |
+
C C83 1 0.68477790 0.84937484 0.08878473 1 0 -0.004547 -0.040623 0 3.979618 0
|
| 117 |
+
C C84 1 0.15672893 0.58652571 0.48792233 1 0 0.001713 -0.045134 0 3.930361 0
|
| 118 |
+
C C85 1 0.34326658 0.08652877 0.01208298 1 0 0.001686 -0.045094 0 3.930485 0
|
| 119 |
+
C C86 1 0.84327150 0.41347384 0.51207908 1 0 0.001682 -0.045153 0 3.930294 0
|
| 120 |
+
C C87 1 0.65672794 0.91347078 0.98791836 1 0 0.001677 -0.045103 0 3.930344 0
|
| 121 |
+
C C88 1 0.06096706 0.76547382 0.47715402 1 0 0.142205 0.145239 0 3.918425 0
|
| 122 |
+
C C89 1 0.43903491 0.26547579 0.02283959 1 0 0.142214 0.145177 0 3.918345 0
|
| 123 |
+
C C90 1 0.93903734 0.23452573 0.52284391 1 0 0.142201 0.145181 0 3.918424 0
|
| 124 |
+
C C91 1 0.56096456 0.73452377 0.97715653 1 0 0.142222 0.145245 0 3.91848 0
|
| 125 |
+
N N92 1 0.11047052 0.84576868 0.86916290 1 0 -0.368751 -0.309768 0 3.621494 0
|
| 126 |
+
N N93 1 0.38952701 0.34577020 0.63083510 1 0 -0.368791 -0.309744 0 3.621538 0
|
| 127 |
+
N N94 1 0.88952894 0.15422997 0.13083499 1 0 -0.36883 -0.309871 0 3.621655 0
|
| 128 |
+
N N95 1 0.61047146 0.65422845 0.36916453 1 0 -0.368846 -0.309874 0 3.621592 0
|
| 129 |
+
N N96 1 0.15873503 0.76629529 0.04173648 1 0 -0.376988 -0.201859 0 3.685645 0
|
| 130 |
+
N N97 1 0.34126396 0.26629436 0.45826150 1 0 -0.376962 -0.201864 0 3.685537 0
|
| 131 |
+
N N98 1 0.84126738 0.23370607 0.95826319 1 0 -0.377055 -0.202004 0 3.685672 0
|
| 132 |
+
N N99 1 0.65873551 0.73370429 0.54173726 1 0 -0.37697 -0.20182 0 3.685513 0
|
| 133 |
+
N N100 1 0.12411612 0.76238630 0.58095961 1 0 -0.366384 -0.310505 0 3.625158 0
|
| 134 |
+
N N101 1 0.37588166 0.26238245 0.91903461 1 0 -0.366418 -0.31044 0 3.625052 0
|
| 135 |
+
N N102 1 0.87588433 0.23761326 0.41903828 1 0 -0.366389 -0.310458 0 3.62516 0
|
| 136 |
+
N N103 1 0.62411781 0.73761168 0.08096063 1 0 -0.366408 -0.310435 0 3.625087 0
|
| 137 |
+
N N104 1 0.07971329 0.66103962 0.41890593 1 0 -0.374117 -0.193722 0 3.697423 0
|
| 138 |
+
N N105 1 0.42028401 0.16104363 0.08109524 1 0 -0.374146 -0.193841 0 3.697317 0
|
| 139 |
+
N N106 1 0.92029110 0.33896083 0.58109289 1 0 -0.374135 -0.19383 0 3.697421 0
|
| 140 |
+
N N107 1 0.57971149 0.83895683 0.91890700 1 0 -0.374127 -0.193857 0 3.697522 0
|
| 141 |
+
O O108 1 0.26835518 0.00818739 0.65629140 1 0 -0.333264 -0.554715 0 2.28644 0
|
| 142 |
+
O O109 1 0.23164426 0.50818821 0.84371175 1 0 -0.333231 -0.554671 0 2.286354 0
|
| 143 |
+
O O110 1 0.73164330 0.99181307 0.34370735 1 0 -0.33335 -0.554862 0 2.286454 0
|
| 144 |
+
O O111 1 0.76835714 0.49181406 0.15629496 1 0 -0.33329 -0.554782 0 2.286533 0
|
| 145 |
+
O O112 1 0.39545383 0.86516491 0.74086065 1 0 -0.308039 -0.54726 0 2.21604 0
|
| 146 |
+
O O113 1 0.10454561 0.36516391 0.75914094 1 0 -0.308031 -0.547242 0 2.216035 0
|
| 147 |
+
O O114 1 0.60454364 0.13483736 0.25914249 1 0 -0.308005 -0.547254 0 2.216052 0
|
| 148 |
+
O O115 1 0.89545680 0.63483655 0.24085961 1 0 -0.308026 -0.547272 0 2.216093 0
|
| 149 |
+
O O116 1 0.61605832 0.97498141 0.68672247 1 0 -0.226828 -0.191644 0 2.589089 0
|
| 150 |
+
O O117 1 0.88394095 0.47498353 0.81327604 1 0 -0.226839 -0.19169 0 2.589213 0
|
| 151 |
+
O O118 1 0.38394214 0.02501453 0.31327542 1 0 -0.226831 -0.191594 0 2.589122 0
|
| 152 |
+
O O119 1 0.11605850 0.52501602 0.18672536 1 0 -0.226797 -0.191558 0 2.589202 0
|
| 153 |
+
O O120 1 0.83498774 0.84228323 0.68664190 1 0 -0.316441 -0.549816 0 2.200047 0
|
| 154 |
+
O O121 1 0.66501783 0.34228226 0.81335188 1 0 -0.316498 -0.549865 0 2.199908 0
|
| 155 |
+
O O122 1 0.16501370 0.15771813 0.31335601 1 0 -0.316437 -0.549835 0 2.200061 0
|
| 156 |
+
O O123 1 0.33498458 0.65772001 0.18664868 1 0 -0.316433 -0.549769 0 2.199939 0
|
| 157 |
+
O O124 1 0.96531688 0.00675529 0.67870127 1 0 -0.330742 -0.551176 0 2.29112 0
|
| 158 |
+
O O125 1 0.53468269 0.50675108 0.82130110 1 0 -0.330715 -0.55118 0 2.291188 0
|
| 159 |
+
O O126 1 0.03468158 0.99324788 0.32130100 1 0 -0.330685 -0.551101 0 2.291242 0
|
| 160 |
+
O O127 1 0.46531874 0.49325299 0.17869769 1 0 -0.330631 -0.551062 0 2.29126 0
|
qmof_database/relaxed_structures/qmof-5313422.cif
ADDED
|
@@ -0,0 +1,113 @@
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|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH11C13NO7
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.85889726
|
| 5 |
+
_cell_length_b 9.16285450
|
| 6 |
+
_cell_length_c 10.17797925
|
| 7 |
+
_cell_angle_alpha 70.71343831
|
| 8 |
+
_cell_angle_beta 75.43209622
|
| 9 |
+
_cell_angle_gamma 66.81184447
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH11C13NO7
|
| 12 |
+
_chemical_formula_sum 'Cd2 H22 C26 N2 O14'
|
| 13 |
+
_cell_volume 629.63550419
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
Cd Cd0 1 0.36916882 0.35362496 0.89621059 1 0 1.309659 0 1.560451 0 0 1.140879 0 2.013197 0 0 1.195221 0 1.952668 0 0 0.783333 1.100858 0 2.055262 0
|
| 49 |
+
Cd Cd1 1 0.63083320 0.64637415 0.10378929 1 0 1.309655 0 1.560456 0 0 1.140874 0 2.013193 0 0 1.195216 0 1.952665 0 0 0.78334 1.100853 0 2.055259 0
|
| 50 |
+
H H2 1 0.99563969 0.56703665 0.84051098 1 0 0.41438 0 0.89777 0 0 0.378981 0 0.970165 0 0 0.390294 0 0.953995 0 0 0.281943 0.370968 0 0.981576 0
|
| 51 |
+
H H3 1 0.00436151 0.43296122 0.15949042 1 0 0.414389 0 0.897756 0 0 0.378991 0 0.97015 0 0 0.390305 0 0.95398 0 0 0.281943 0.370978 0 0.981561 0
|
| 52 |
+
H H4 1 0.11527702 0.66812613 0.84694114 1 0 0.412533 0 0.895982 0 0 0.380275 0 0.963679 0 0 0.390884 0 0.94836 0 0 0.288065 0.372989 0 0.974165 0
|
| 53 |
+
H H5 1 0.88472419 0.33187174 0.15306026 1 0 0.412568 0 0.895917 0 0 0.380298 0 0.963638 0 0 0.390908 0 0.948318 0 0 0.288077 0.373013 0 0.974123 0
|
| 54 |
+
H H6 1 0.67646178 0.03691349 0.98835688 1 0 0.425762 0 0.872371 0 0 0.397843 0 0.931251 0 0 0.40748 0 0.917379 0 0 0.293352 0.390994 0 0.941127 0
|
| 55 |
+
H H7 1 0.32354073 0.96308438 0.01164425 1 0 0.425694 0 0.872487 0 0 0.397805 0 0.931325 0 0 0.407442 0 0.917454 0 0 0.293316 0.390955 0 0.941202 0
|
| 56 |
+
H H8 1 0.70528836 0.18305698 0.02119556 1 0 0.424312 0 0.884599 0 0 0.388619 0 0.956181 0 0 0.399991 0 0.93989 0 0 0.285566 0.380651 0 0.967527 0
|
| 57 |
+
H H9 1 0.29471366 0.81694213 0.97880433 1 0 0.424301 0 0.884621 0 0 0.388623 0 0.956181 0 0 0.399997 0 0.939889 0 0 0.28556 0.380655 0 0.967526 0
|
| 58 |
+
H H10 1 0.24806152 0.04892896 0.77530634 1 0 0.111104 0 0.974766 0 0 0.118131 0 1.044657 0 0 0.121507 0 1.042502 0 0 0.109885 0.115603 0 1.046301 0
|
| 59 |
+
H H11 1 0.75193871 0.95107137 0.22469355 1 0 0.111103 0 0.974769 0 0 0.11813 0 1.044664 0 0 0.121505 0 1.04251 0 0 0.109885 0.115602 0 1.046309 0
|
| 60 |
+
H H12 1 0.93458420 0.31877897 0.42470838 1 0 0.116472 0 0.9783 0 0 0.124049 0 1.044125 0 0 0.127679 0 1.041975 0 0 0.106414 0.121339 0 1.045962 0
|
| 61 |
+
H H13 1 0.06541553 0.68122260 0.57529026 1 0 0.116445 0 0.978309 0 0 0.124017 0 1.04415 0 0 0.127651 0 1.041994 0 0 0.106402 0.12132 0 1.045972 0
|
| 62 |
+
H H14 1 0.71653774 0.50757231 0.56249933 1 0 0.10548 0 0.957622 0 0 0.114823 0 1.020037 0 0 0.118068 0 1.018353 0 0 0.107183 0.112292 0 1.021661 0
|
| 63 |
+
H H15 1 0.28346068 0.49242924 0.43750055 1 0 0.105492 0 0.957622 0 0 0.114838 0 1.02003 0 0 0.118081 0 1.018347 0 0 0.10719 0.112308 0 1.02165 0
|
| 64 |
+
H H16 1 0.22410376 0.21338530 0.32191418 1 0 0.10293 0 0.957142 0 0 0.11244 0 1.019173 0 0 0.1153 0 1.016401 0 0 0.126116 0.11035 0 1.021075 0
|
| 65 |
+
H H17 1 0.77589957 0.78661382 0.67808544 1 0 0.102941 0 0.957139 0 0 0.112454 0 1.019165 0 0 0.115314 0 1.016394 0 0 0.126114 0.110363 0 1.021067 0
|
| 66 |
+
H H18 1 0.41854060 0.00586512 0.19444579 1 0 0.134668 0 0.965987 0 0 0.14364 0 1.027452 0 0 0.147914 0 1.025231 0 0 0.109882 0.140626 0 1.029175 0
|
| 67 |
+
H H19 1 0.58146176 0.99413645 0.80555330 1 0 0.134703 0 0.965951 0 0 0.143617 0 1.027482 0 0 0.147891 0 1.025262 0 0 0.109879 0.140604 0 1.029205 0
|
| 68 |
+
H H20 1 0.43057785 0.63412222 0.59475302 1 0 0.142314 0 0.953422 0 0 0.149503 0 1.016045 0 0 0.154023 0 1.013689 0 0 0.114885 0.146277 0 1.017972 0
|
| 69 |
+
H H21 1 0.56942235 0.36587812 0.40524490 1 0 0.142307 0 0.953435 0 0 0.149499 0 1.016054 0 0 0.154017 0 1.013698 0 0 0.114889 0.146273 0 1.017981 0
|
| 70 |
+
H H22 1 0.23708732 0.85882268 0.70756790 1 0 0.107487 0 0.962615 0 0 0.115744 0 1.025785 0 0 0.119347 0 1.021648 0 0 0.128056 0.113429 0 1.02807 0
|
| 71 |
+
H H23 1 0.76291157 0.14117766 0.29243028 1 0 0.107468 0 0.9626 0 0 0.115721 0 1.02578 0 0 0.119325 0 1.021641 0 0 0.128047 0.113406 0 1.028064 0
|
| 72 |
+
C C24 1 0.70945518 0.50042448 0.83345910 1 0 0.674813 0 3.894573 0 0 0.615992 0 4.201194 0 0 0.651537 0 4.192003 0 0 0.215266 0.591801 0 4.20651 0
|
| 73 |
+
C C25 1 0.29054504 0.49957586 0.16654079 1 0 0.674742 0 3.894704 0 0 0.615953 0 4.201275 0 0 0.651497 0 4.192088 0 0 0.215244 0.59176 0 4.206593 0
|
| 74 |
+
C C26 1 0.02620812 0.21267873 0.96004529 1 0 0.672647 0 3.877355 0 0 0.61307 0 4.179946 0 0 0.647921 0 4.170302 0 0 0.218213 0.589502 0 4.185903 0
|
| 75 |
+
C C27 1 0.97379079 0.78732159 0.03995485 1 0 0.672548 0 3.877489 0 0 0.612999 0 4.180051 0 0 0.64785 0 4.170407 0 0 0.218203 0.589431 0 4.186007 0
|
| 76 |
+
C C28 1 0.84844074 0.38285280 0.75071870 1 0 -0.083392 0 3.726438 0 0 -0.070189 0 3.962221 0 0 -0.075474 0 3.982776 0 0 -0.013077 -0.067022 0 3.948662 0
|
| 77 |
+
C C29 1 0.15155817 0.61714752 0.24928145 1 0 -0.08336 0 3.726454 0 0 -0.070175 0 3.962228 0 0 -0.07546 0 3.982783 0 0 -0.013089 -0.067008 0 3.94867 0
|
| 78 |
+
C C30 1 0.00127886 0.25231202 0.80920810 1 0 -0.064885 0 3.741455 0 0 -0.048345 0 3.97557 0 0 -0.053147 0 3.996352 0 0 -0.01379 -0.045129 0 3.961637 0
|
| 79 |
+
C C31 1 0.99872005 0.74768830 0.19079205 1 0 -0.064889 0 3.74152 0 0 -0.048322 0 3.975593 0 0 -0.053125 0 3.996375 0 0 -0.013777 -0.045106 0 3.96166 0
|
| 80 |
+
C C32 1 0.12935709 0.14746498 0.72917993 1 0 -0.138913 0 3.714347 0 0 -0.173713 0 3.971732 0 0 -0.175387 0 3.99051 0 0 -0.084215 -0.172714 0 3.959292 0
|
| 81 |
+
C C33 1 0.87064312 0.85253536 0.27081897 1 0 -0.138911 0 3.714326 0 0 -0.173725 0 3.971724 0 0 -0.175398 0 3.990504 0 0 -0.084217 -0.172726 0 3.959285 0
|
| 82 |
+
C C34 1 0.10339221 0.16713715 0.59293099 1 0 0.166966 0 3.758239 0 0 0.159587 0 4.009709 0 0 0.164586 0 4.032415 0 0 0.091352 0.156462 0 3.994535 0
|
| 83 |
+
C C35 1 0.89660753 0.83286441 0.40706863 1 0 0.166963 0 3.758234 0 0 0.159576 0 4.009725 0 0 0.164573 0 4.032434 0 0 0.091364 0.156451 0 3.994554 0
|
| 84 |
+
C C36 1 0.95671241 0.29945751 0.53165629 1 0 -0.133634 0 3.708672 0 0 -0.157419 0 3.963398 0 0 -0.160631 0 3.983366 0 0 -0.08704 -0.156179 0 3.9515 0
|
| 85 |
+
C C37 1 0.04328733 0.70054405 0.46834332 1 0 -0.133603 0 3.708692 0 0 -0.157386 0 3.963426 0 0 -0.160599 0 3.983387 0 0 -0.087054 -0.156156 0 3.951521 0
|
| 86 |
+
C C38 1 0.83142604 0.40625622 0.61104783 1 0 -0.042971 0 3.712044 0 0 -0.064603 0 3.961351 0 0 -0.064865 0 3.98125 0 0 -0.078128 -0.064492 0 3.949253 0
|
| 87 |
+
C C39 1 0.16857286 0.59374411 0.38895134 1 0 -0.04299 0 3.712021 0 0 -0.064623 0 3.961329 0 0 -0.064884 0 3.981229 0 0 -0.078115 -0.064511 0 3.949235 0
|
| 88 |
+
C C40 1 0.27352837 0.08382136 0.37716510 1 0 0.102101 0 3.650362 0 0 0.058605 0 3.905851 0 0 0.071197 0 3.919113 0 0 0.044735 0.050832 0 3.896236 0
|
| 89 |
+
C C41 1 0.72647185 0.91617897 0.62283479 1 0 0.102049 0 3.650345 0 0 0.058549 0 3.90583 0 0 0.071141 0 3.919091 0 0 0.044727 0.050776 0 3.896214 0
|
| 90 |
+
C C42 1 0.38155820 0.96589271 0.30762395 1 0 -0.253474 0 3.693732 0 0 -0.272639 0 3.95314 0 0 -0.286037 0 3.970613 0 0 -0.104664 -0.263885 0 3.941171 0
|
| 91 |
+
C C43 1 0.61844334 0.03410762 0.69237666 1 0 -0.253453 0 3.693705 0 0 -0.272564 0 3.953111 0 0 -0.28596 0 3.970582 0 0 -0.104654 -0.263811 0 3.941141 0
|
| 92 |
+
C C44 1 0.44794426 0.79532855 0.38197190 1 0 0.43495 0 3.896186 0 0 0.418019 0 4.156977 0 0 0.442612 0 4.165216 0 0 0.11094 0.402149 0 4.150121 0
|
| 93 |
+
C C45 1 0.55205990 0.20467181 0.61802719 1 0 0.434855 0 3.896291 0 0 0.417929 0 4.157074 0 0 0.442523 0 4.165314 0 0 0.110915 0.40206 0 4.150217 0
|
| 94 |
+
C C46 1 0.39285165 0.76085890 0.53126536 1 0 -0.237546 0 3.686002 0 0 -0.256089 0 3.945976 0 0 -0.269459 0 3.96418 0 0 -0.098922 -0.247614 0 3.934065 0
|
| 95 |
+
C C47 1 0.60714856 0.23914144 0.46873354 1 0 -0.237604 0 3.686139 0 0 -0.25616 0 3.946137 0 0 -0.269526 0 3.964335 0 0 -0.098977 -0.247685 0 3.934227 0
|
| 96 |
+
C C48 1 0.28534409 0.88319397 0.59528171 1 0 0.09272 0 3.651003 0 0 0.049066 0 3.907472 0 0 0.060723 0 3.920933 0 0 0.042194 0.041358 0 3.898063 0
|
| 97 |
+
C C49 1 0.71465743 0.11680638 0.40471693 1 0 0.092789 0 3.651005 0 0 0.049147 0 3.90745 0 0 0.060805 0 3.920911 0 0 0.042224 0.041441 0 3.89804 0
|
| 98 |
+
N N50 1 0.22418824 0.04495640 0.52019969 1 0 -0.081058 0 3.576487 0 0 0.008973 0 3.783555 0 0 -0.008666 0 3.810203 0 0 -0.218215 0.020641 0 3.765265 0
|
| 99 |
+
N N51 1 0.77581197 0.95504394 0.47979921 1 0 -0.081026 0 3.576468 0 0 0.009006 0 3.783536 0 0 -0.008634 0 3.810185 0 0 -0.218193 0.020672 0 3.765246 0
|
| 100 |
+
O O52 1 0.53670430 0.53316723 0.83877437 1 0 -0.631417 0 1.999575 0 0 -0.568667 0 2.254666 0 0 -0.596274 0 2.243355 0 0 -0.31867 -0.548706 0 2.261269 0
|
| 101 |
+
O O53 1 0.46329510 0.46683187 0.16122605 1 0 -0.631391 0 1.999627 0 0 -0.568652 0 2.254698 0 0 -0.596259 0 2.24339 0 0 -0.318662 -0.548691 0 2.261303 0
|
| 102 |
+
O O54 1 0.77802505 0.56635958 0.89138035 1 0 -0.675181 0 2.066518 0 0 -0.599849 0 2.313408 0 0 -0.630497 0 2.301951 0 0 -0.31583 -0.578095 0 2.320633 0
|
| 103 |
+
O O55 1 0.22197484 0.43363828 0.10862132 1 0 -0.675149 0 2.066532 0 0 -0.599829 0 2.313409 0 0 -0.630476 0 2.301953 0 0 -0.31581 -0.578071 0 2.320631 0
|
| 104 |
+
O O56 1 0.18911964 0.17822621 0.98901238 1 0 -0.678648 0 2.026233 0 0 -0.60911 0 2.278076 0 0 -0.635757 0 2.263337 0 0 -0.329063 -0.589971 0 2.287857 0
|
| 105 |
+
O O57 1 0.81087784 0.82177779 0.01098893 1 0 -0.678618 0 2.026271 0 0 -0.60908 0 2.278111 0 0 -0.635728 0 2.263374 0 0 -0.329068 -0.58994 0 2.287889 0
|
| 106 |
+
O O58 1 0.88443878 0.21046100 0.05347178 1 0 -0.627279 0 2.026653 0 0 -0.559808 0 2.246351 0 0 -0.586349 0 2.236608 0 0 -0.300398 -0.5418 0 2.252405 0
|
| 107 |
+
O O59 1 0.11556194 0.78953810 0.94652935 1 0 -0.627171 0 2.026643 0 0 -0.559774 0 2.246382 0 0 -0.586313 0 2.236638 0 0 -0.300389 -0.541768 0 2.252438 0
|
| 108 |
+
O O60 1 0.54906556 0.67794852 0.32469129 1 0 -0.612522 0 2.027866 0 0 -0.547947 0 2.283483 0 0 -0.576622 0 2.275348 0 0 -0.324766 -0.527149 0 2.287654 0
|
| 109 |
+
O O61 1 0.45093647 0.32205059 0.67530958 1 0 -0.61244 0 2.02788 0 0 -0.547871 0 2.283488 0 0 -0.57655 0 2.275365 0 0 -0.324732 -0.527072 0 2.287657 0
|
| 110 |
+
O O62 1 0.12118956 0.58119195 0.80607802 1 0 -0.833422 0 1.874945 0 0 -0.766988 0 2.073426 0 0 -0.791467 0 2.041258 0 0 -0.582671 -0.749574 0 2.095518 0
|
| 111 |
+
O O63 1 0.87881115 0.41880715 0.19392213 1 0 -0.833449 0 1.874877 0 0 -0.767013 0 2.073377 0 0 -0.791491 0 2.04121 0 0 -0.582686 -0.749598 0 2.095467 0
|
| 112 |
+
O O64 1 0.60788434 0.14579184 0.00761423 1 0 -0.856983 0 1.880855 0 0 -0.792875 0 2.085836 0 0 -0.815658 0 2.051245 0 0 -0.587931 -0.776798 0 2.109583 0
|
| 113 |
+
O O65 1 0.39211769 0.85420726 0.99238664 1 0 -0.856931 0 1.88101 0 0 -0.792846 0 2.085927 0 0 -0.815629 0 2.051333 0 0 -0.587897 -0.776768 0 2.109675 0
|
qmof_database/relaxed_structures/qmof-5697fd8.cif
ADDED
|
@@ -0,0 +1,119 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_LiH8C5NO3
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 4.97650064
|
| 5 |
+
_cell_length_b 11.88436221
|
| 6 |
+
_cell_length_c 13.64329626
|
| 7 |
+
_cell_angle_alpha 70.13279308
|
| 8 |
+
_cell_angle_beta 79.49999128
|
| 9 |
+
_cell_angle_gamma 77.91132212
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural LiH8C5NO3
|
| 12 |
+
_chemical_formula_sum 'Li4 H32 C20 N4 O12'
|
| 13 |
+
_cell_volume 736.61494741
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
Li Li0 1 0.85797882 0.72830340 0.69368404 1 0 0.843624 0 0.421739 0 0 0.801662 0 0.530778 0 0 0.811657 0 0.513318 0 0 0.514103 0.794287 0 0.543519 0
|
| 49 |
+
Li Li1 1 0.28003606 0.77169463 0.80625511 1 0 0.843526 0 0.42186 0 0 0.801513 0 0.530914 0 0 0.811561 0 0.513412 0 0 0.513849 0.794117 0 0.543694 0
|
| 50 |
+
Li Li2 1 0.14201998 0.27169609 0.30631601 1 0 0.843628 0 0.421727 0 0 0.801662 0 0.530771 0 0 0.811657 0 0.51331 0 0 0.514106 0.794293 0 0.543508 0
|
| 51 |
+
Li Li3 1 0.71996240 0.22830577 0.19374469 1 0 0.843523 0 0.421863 0 0 0.801517 0 0.530906 0 0 0.811564 0 0.513405 0 0 0.513856 0.79413 0 0.543685 0
|
| 52 |
+
H H4 1 0.91236323 0.04527188 0.40691159 1 0 0.339794 0 0.911963 0 0 0.320094 0 0.975443 0 0 0.329122 0 0.968147 0 0 0.311892 0.313704 0 0.980653 0
|
| 53 |
+
H H5 1 0.36442963 0.45475559 0.09311625 1 0 0.340914 0 0.910592 0 0 0.321171 0 0.974075 0 0 0.330214 0 0.966713 0 0 0.31226 0.31478 0 0.979309 0
|
| 54 |
+
H H6 1 0.08763872 0.95472942 0.59308824 1 0 0.339803 0 0.911965 0 0 0.320092 0 0.975455 0 0 0.329117 0 0.968165 0 0 0.311903 0.313704 0 0.980658 0
|
| 55 |
+
H H7 1 0.63557298 0.54524390 0.90688406 1 0 0.340933 0 0.91054 0 0 0.321187 0 0.974024 0 0 0.330229 0 0.966663 0 0 0.312276 0.314792 0 0.97926 0
|
| 56 |
+
H H8 1 0.68496051 0.01051045 0.33876205 1 0 0.343176 0 0.919678 0 0 0.322811 0 0.985202 0 0 0.331064 0 0.978783 0 0 0.311646 0.317012 0 0.989715 0
|
| 57 |
+
H H9 1 0.03415041 0.48955926 0.16124026 1 0 0.344394 0 0.917612 0 0 0.323213 0 0.984445 0 0 0.331519 0 0.977948 0 0 0.311673 0.317365 0 0.989026 0
|
| 58 |
+
H H10 1 0.31503829 0.98948904 0.66123799 1 0 0.343141 0 0.919727 0 0 0.322776 0 0.985254 0 0 0.331028 0 0.978837 0 0 0.311628 0.316973 0 0.989773 0
|
| 59 |
+
H H11 1 0.96584845 0.51044204 0.83875856 1 0 0.344354 0 0.917662 0 0 0.323144 0 0.984525 0 0 0.331451 0 0.97803 0 0 0.311659 0.317295 0 0.9891 0
|
| 60 |
+
H H12 1 0.83338666 0.52140068 0.64795080 1 0 0.121763 0 0.982362 0 0 0.128156 0 1.048411 0 0 0.132671 0 1.046426 0 0 0.10632 0.124916 0 1.049996 0
|
| 61 |
+
H H13 1 0.00289356 0.97864082 0.85195277 1 0 0.121359 0 0.982138 0 0 0.128108 0 1.048171 0 0 0.132643 0 1.046146 0 0 0.106179 0.124892 0 1.049714 0
|
| 62 |
+
H H14 1 0.16660950 0.47859881 0.35204984 1 0 0.121759 0 0.982351 0 0 0.128138 0 1.048425 0 0 0.132653 0 1.046441 0 0 0.106317 0.124915 0 1.04999 0
|
| 63 |
+
H H15 1 0.99710299 0.02135958 0.14804689 1 0 0.12136 0 0.982123 0 0 0.128103 0 1.04816 0 0 0.132637 0 1.046134 0 0 0.10618 0.124888 0 1.049701 0
|
| 64 |
+
H H16 1 0.33077211 0.41001824 0.64512886 1 0 0.068514 0 0.948502 0 0 0.082077 0 1.006837 0 0 0.084578 0 1.005306 0 0 0.099121 0.080214 0 1.008041 0
|
| 65 |
+
H H17 1 0.38593474 0.08985418 0.85501078 1 0 0.06878 0 0.94882 0 0 0.082553 0 1.006767 0 0 0.085167 0 1.005116 0 0 0.099162 0.080619 0 1.008043 0
|
| 66 |
+
H H18 1 0.66922477 0.58998125 0.35487105 1 0 0.068519 0 0.948512 0 0 0.082079 0 1.006847 0 0 0.08458 0 1.005316 0 0 0.099126 0.080216 0 1.008051 0
|
| 67 |
+
H H19 1 0.61406406 0.91014531 0.14498926 1 0 0.068798 0 0.94882 0 0 0.082572 0 1.006765 0 0 0.085188 0 1.005111 0 0 0.099174 0.080639 0 1.008041 0
|
| 68 |
+
H H20 1 0.96638765 0.34016856 0.58845481 1 0 0.101377 0 0.945084 0 0 0.124181 0 1.002559 0 0 0.125459 0 1.002329 0 0 0.09212 0.123232 0 1.00273 0
|
| 69 |
+
H H21 1 0.89507347 0.15981835 0.91159262 1 0 0.101266 0 0.945396 0 0 0.123906 0 1.003037 0 0 0.125151 0 1.002855 0 0 0.092031 0.122974 0 1.003191 0
|
| 70 |
+
H H22 1 0.03361114 0.65983093 0.41154523 1 0 0.101432 0 0.945088 0 0 0.124248 0 1.002539 0 0 0.125529 0 1.002306 0 0 0.092142 0.123298 0 1.00271 0
|
| 71 |
+
H H23 1 0.10492532 0.84018114 0.08840742 1 0 0.101265 0 0.945401 0 0 0.123895 0 1.003045 0 0 0.12514 0 1.002862 0 0 0.092012 0.122964 0 1.003198 0
|
| 72 |
+
H H24 1 0.71155805 0.32832215 0.51809739 1 0 0.111766 0 0.958153 0 0 0.130242 0 1.024601 0 0 0.131241 0 1.025264 0 0 0.097683 0.129488 0 1.024162 0
|
| 73 |
+
H H25 1 0.55805559 0.17166609 0.98194602 1 0 0.112326 0 0.957848 0 0 0.130369 0 1.02474 0 0 0.131364 0 1.02541 0 0 0.097813 0.129638 0 1.024277 0
|
| 74 |
+
H H26 1 0.28844041 0.67167824 0.48190241 1 0 0.111758 0 0.958179 0 0 0.130233 0 1.024625 0 0 0.131237 0 1.025283 0 0 0.09768 0.129487 0 1.024174 0
|
| 75 |
+
H H27 1 0.44194511 0.82833340 0.01805416 1 0 0.112316 0 0.957847 0 0 0.130351 0 1.024745 0 0 0.131346 0 1.025417 0 0 0.097804 0.12962 0 1.024279 0
|
| 76 |
+
H H28 1 0.73399397 0.23314798 0.64873619 1 0 0.104767 0 0.95279 0 0 0.124644 0 1.015751 0 0 0.125306 0 1.016882 0 0 0.090226 0.124161 0 1.014947 0
|
| 77 |
+
H H29 1 0.61582094 0.26675605 0.85127910 1 0 0.105089 0 0.952465 0 0 0.124894 0 1.015366 0 0 0.125552 0 1.016502 0 0 0.090225 0.124408 0 1.014566 0
|
| 78 |
+
H H30 1 0.26600482 0.76685151 0.35126385 1 0 0.104778 0 0.952792 0 0 0.124656 0 1.015751 0 0 0.125318 0 1.016883 0 0 0.090227 0.12417 0 1.014952 0
|
| 79 |
+
H H31 1 0.38417943 0.73324434 0.14872083 1 0 0.105095 0 0.952455 0 0 0.124899 0 1.015353 0 0 0.125556 0 1.016489 0 0 0.090231 0.12441 0 1.014558 0
|
| 80 |
+
H H32 1 0.62792830 0.82899064 0.47480832 1 0 0.019465 0 0.899043 0 0 0.035277 0 0.957229 0 0 0.036017 0 0.953967 0 0 0.12898 0.034434 0 0.959786 0
|
| 81 |
+
H H33 1 0.93168335 0.67106580 0.02511567 1 0 0.018945 0 0.898337 0 0 0.034653 0 0.95668 0 0 0.035507 0 0.953318 0 0 0.128786 0.033829 0 0.959188 0
|
| 82 |
+
H H34 1 0.37207358 0.17100885 0.52519273 1 0 0.019467 0 0.899074 0 0 0.035261 0 0.957271 0 0 0.036019 0 0.953989 0 0 0.128991 0.034418 0 0.959828 0
|
| 83 |
+
H H35 1 0.06832336 0.32893370 0.97488258 1 0 0.018916 0 0.898319 0 0 0.034622 0 0.956669 0 0 0.035477 0 0.953307 0 0 0.128775 0.033795 0 0.959176 0
|
| 84 |
+
C C36 1 0.40877209 0.59814415 0.69567333 1 0 0.734992 0 3.91438 0 0 0.69348 0 4.205719 0 0 0.727647 0 4.194479 0 0 0.220624 0.67038 0 4.212678 0
|
| 85 |
+
C C37 1 0.70264894 0.90187809 0.80425625 1 0 0.736304 0 3.910102 0 0 0.693471 0 4.203705 0 0 0.727619 0 4.192478 0 0 0.219905 0.670362 0 4.210698 0
|
| 86 |
+
C C38 1 0.59122480 0.40185535 0.30432657 1 0 0.735031 0 3.914312 0 0 0.693497 0 4.205702 0 0 0.727662 0 4.194461 0 0 0.22066 0.6704 0 4.21266 0
|
| 87 |
+
C C39 1 0.29734879 0.09812231 0.19574428 1 0 0.73626 0 3.910163 0 0 0.69342 0 4.203778 0 0 0.72757 0 4.192546 0 0 0.219882 0.670318 0 4.210757 0
|
| 88 |
+
C C40 1 0.61773399 0.50900790 0.65663037 1 0 -0.304935 0 3.703401 0 0 -0.320773 0 3.955788 0 0 -0.334056 0 3.974277 0 0 -0.111247 -0.31194 0 3.9433 0
|
| 89 |
+
C C41 1 0.78349418 0.99097839 0.84333480 1 0 -0.304809 0 3.702177 0 0 -0.320706 0 3.955005 0 0 -0.333988 0 3.973515 0 0 -0.110827 -0.311884 0 3.942476 0
|
| 90 |
+
C C42 1 0.38226671 0.49099159 0.34336980 1 0 -0.30493 0 3.703406 0 0 -0.320765 0 3.955831 0 0 -0.334045 0 3.974315 0 0 -0.111242 -0.311947 0 3.943328 0
|
| 91 |
+
C C43 1 0.21650579 0.00902109 0.15666612 1 0 -0.304803 0 3.7022 0 0 -0.320689 0 3.955025 0 0 -0.33397 0 3.973535 0 0 -0.110826 -0.311867 0 3.942489 0
|
| 92 |
+
C C44 1 0.55079548 0.41752948 0.63416557 1 0 0.074137 0 3.719762 0 0 0.06649 0 3.970006 0 0 0.070079 0 3.990972 0 0 -0.071003 0.06425 0 3.955588 0
|
| 93 |
+
C C45 1 0.60255104 0.08238804 0.86591572 1 0 0.073823 0 3.719332 0 0 0.06626 0 3.969043 0 0 0.069754 0 3.989999 0 0 -0.070779 0.064076 0 3.954653 0
|
| 94 |
+
C C46 1 0.44920298 0.58247092 0.36583423 1 0 0.074159 0 3.719768 0 0 0.066524 0 3.970006 0 0 0.070113 0 3.990974 0 0 -0.07099 0.064288 0 3.955585 0
|
| 95 |
+
C C47 1 0.39744776 0.91761145 0.13408432 1 0 0.073776 0 3.719451 0 0 0.066208 0 3.969165 0 0 0.069699 0 3.990123 0 0 -0.070799 0.064028 0 3.954771 0
|
| 96 |
+
C C48 1 0.75192366 0.32552413 0.59561404 1 0 -0.309866 0 3.771844 0 0 -0.382614 0 4.009349 0 0 -0.385329 0 4.020252 0 0 -0.238719 -0.380444 0 4.001658 0
|
| 97 |
+
C C49 1 0.67309073 0.17441425 0.90443172 1 0 -0.310576 0 3.771948 0 0 -0.382804 0 4.009766 0 0 -0.385499 0 4.020736 0 0 -0.238902 -0.380668 0 4.002045 0
|
| 98 |
+
C C50 1 0.24807217 0.67447627 0.40438635 1 0 -0.30996 0 3.771881 0 0 -0.382722 0 4.009396 0 0 -0.385443 0 4.020297 0 0 -0.238756 -0.380552 0 4.001698 0
|
| 99 |
+
C C51 1 0.32690700 0.82558614 0.09556881 1 0 -0.310535 0 3.771957 0 0 -0.382743 0 4.00976 0 0 -0.38544 0 4.020733 0 0 -0.23886 -0.380603 0 4.002036 0
|
| 100 |
+
C C52 1 0.77071367 0.88534667 0.48147313 1 0 0.559076 0 3.861692 0 0 0.490526 0 4.161519 0 0 0.518189 0 4.161002 0 0 0.194855 0.472009 0 4.161209 0
|
| 101 |
+
C C53 1 0.13742193 0.61464900 0.01848283 1 0 0.559378 0 3.860674 0 0 0.490873 0 4.16045 0 0 0.518446 0 4.159996 0 0 0.194538 0.472359 0 4.160152 0
|
| 102 |
+
C C54 1 0.22929012 0.11465282 0.51852805 1 0 0.559096 0 3.861598 0 0 0.490556 0 4.161415 0 0 0.518208 0 4.160904 0 0 0.194882 0.472041 0 4.161102 0
|
| 103 |
+
C C55 1 0.86258309 0.38535594 0.98151162 1 0 0.559512 0 3.860537 0 0 0.491006 0 4.160307 0 0 0.518577 0 4.159858 0 0 0.194641 0.472499 0 4.160005 0
|
| 104 |
+
N N56 1 0.79368472 0.98623898 0.40210990 1 0 -0.638986 0 3.153076 0 0 -0.594731 0 3.388303 0 0 -0.618766 0 3.385429 0 0 -0.547283 -0.578284 0 3.389977 0
|
| 105 |
+
N N57 1 0.18191294 0.51379839 0.09789855 1 0 -0.640583 0 3.150743 0 0 -0.595597 0 3.386403 0 0 -0.61969 0 3.383446 0 0 -0.547054 -0.579118 0 3.388193 0
|
| 106 |
+
N N58 1 0.20631749 0.01375960 0.59789139 1 0 -0.638988 0 3.153129 0 0 -0.594718 0 3.388369 0 0 -0.618754 0 3.385504 0 0 -0.54729 -0.578261 0 3.390033 0
|
| 107 |
+
N N59 1 0.81808960 0.48619928 0.90210299 1 0 -0.640549 0 3.150946 0 0 -0.595528 0 3.386654 0 0 -0.61962 0 3.3837 0 0 -0.547057 -0.579046 0 3.388429 0
|
| 108 |
+
O O60 1 0.49798186 0.68330479 0.71180876 1 0 -0.789978 0 1.947241 0 0 -0.744714 0 2.190456 0 0 -0.764303 0 2.173355 0 0 -0.44683 -0.731077 0 2.201973 0
|
| 109 |
+
O O61 1 0.89314700 0.81671358 0.78811102 1 0 -0.790248 0 1.943984 0 0 -0.744642 0 2.188167 0 0 -0.764284 0 2.171178 0 0 -0.446847 -0.730935 0 2.199571 0
|
| 110 |
+
O O62 1 0.50201660 0.31669561 0.28819104 1 0 -0.789972 0 1.947278 0 0 -0.74469 0 2.190478 0 0 -0.764275 0 2.173378 0 0 -0.446847 -0.731052 0 2.201999 0
|
| 111 |
+
O O63 1 0.10685179 0.18328591 0.21188902 1 0 -0.79022 0 1.944018 0 0 -0.744611 0 2.188203 0 0 -0.764256 0 2.171217 0 0 -0.446844 -0.730908 0 2.199605 0
|
| 112 |
+
O O64 1 0.15278680 0.58815553 0.71139247 1 0 -0.742935 0 1.978113 0 0 -0.692967 0 2.212751 0 0 -0.714894 0 2.198801 0 0 -0.385074 -0.67772 0 2.221962 0
|
| 113 |
+
O O65 1 0.45236683 0.91189495 0.78854289 1 0 -0.743269 0 1.977566 0 0 -0.693152 0 2.212933 0 0 -0.715015 0 2.198878 0 0 -0.38478 -0.67798 0 2.222286 0
|
| 114 |
+
O O66 1 0.84721166 0.41184487 0.28860733 1 0 -0.742992 0 1.978083 0 0 -0.693007 0 2.212704 0 0 -0.714941 0 2.198771 0 0 -0.385078 -0.677758 0 2.221916 0
|
| 115 |
+
O O67 1 0.54762973 0.08810544 0.21145677 1 0 -0.743268 0 1.977605 0 0 -0.693152 0 2.212974 0 0 -0.715016 0 2.198919 0 0 -0.384766 -0.67798 0 2.222323 0
|
| 116 |
+
O O68 1 0.89863122 0.85231553 0.56042780 1 0 -0.636086 0 2.013751 0 0 -0.583829 0 2.250237 0 0 -0.605714 0 2.242285 0 0 -0.367359 -0.568619 0 2.255255 0
|
| 117 |
+
O O69 1 0.31124515 0.64757304 0.93951113 1 0 -0.636263 0 2.012885 0 0 -0.584076 0 2.249579 0 0 -0.605965 0 2.241585 0 0 -0.367302 -0.568839 0 2.254568 0
|
| 118 |
+
O O70 1 0.10137106 0.14768486 0.43957227 1 0 -0.636094 0 2.013634 0 0 -0.583827 0 2.250102 0 0 -0.605715 0 2.24216 0 0 -0.367381 -0.568618 0 2.255121 0
|
| 119 |
+
O O71 1 0.68875633 0.35242554 0.06049090 1 0 -0.636392 0 2.012612 0 0 -0.584214 0 2.249307 0 0 -0.606105 0 2.241312 0 0 -0.367399 -0.568991 0 2.254309 0
|
qmof_database/relaxed_structures/qmof-59233f6.cif
ADDED
|
@@ -0,0 +1,66 @@
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|
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|
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|
|
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|
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|
|
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|
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|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Ag2H6C4S(IN)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.54390762
|
| 5 |
+
_cell_length_b 7.89790671
|
| 6 |
+
_cell_length_c 10.31848050
|
| 7 |
+
_cell_angle_alpha 75.97566116
|
| 8 |
+
_cell_angle_beta 70.60620399
|
| 9 |
+
_cell_angle_gamma 69.63253948
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Ag2H6C4S(IN)2
|
| 12 |
+
_chemical_formula_sum 'Ag4 H12 C8 S2 I4 N4'
|
| 13 |
+
_cell_volume 538.03183916
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_spin_density
|
| 28 |
+
_atom_site_pbe_cm5_charge
|
| 29 |
+
_atom_site_pbe_ddec_charge
|
| 30 |
+
_atom_site_pbe_ddec_spin_density
|
| 31 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 32 |
+
_atom_site_pbe_magmom
|
| 33 |
+
Ag Ag0 1 0.57103331 0.84304666 0.91954233 1 0 0.179759 0.175579 0 2.58623 0
|
| 34 |
+
Ag Ag1 1 0.42897991 0.15696316 0.08045968 1 0 0.17977 0.175602 0 2.586159 0
|
| 35 |
+
Ag Ag2 1 0.79464717 0.52390752 0.07061555 1 0 0.185415 0.187343 0 2.585944 0
|
| 36 |
+
Ag Ag3 1 0.20537742 0.47608880 0.92937452 1 0 0.185346 0.187268 0 2.585816 0
|
| 37 |
+
H H4 1 0.96244022 0.13387367 0.86289095 1 0 0.286893 0.265183 0 1.003172 0
|
| 38 |
+
H H5 1 0.03756346 0.86615245 0.13711430 1 0 0.286974 0.265262 0 1.003176 0
|
| 39 |
+
H H6 1 0.95616983 0.27670683 0.61108639 1 0 0.111528 0.116882 0 1.029357 0
|
| 40 |
+
H H7 1 0.04383221 0.72331110 0.38890817 1 0 0.111521 0.116864 0 1.029405 0
|
| 41 |
+
H H8 1 0.25121678 0.02551718 0.44857142 1 0 0.107426 0.120877 0 1.050165 0
|
| 42 |
+
H H9 1 0.74877549 0.97447050 0.55142629 1 0 0.107403 0.120824 0 1.05027 0
|
| 43 |
+
H H10 1 0.38007899 0.60887018 0.61893495 1 0 0.086925 0.117407 0 1.022477 0
|
| 44 |
+
H H11 1 0.61989672 0.39113372 0.38106579 1 0 0.086907 0.117483 0 1.022432 0
|
| 45 |
+
H H12 1 0.54006807 0.67453064 0.67890921 1 0 0.086941 0.112368 0 1.057295 0
|
| 46 |
+
H H13 1 0.45990600 0.32545680 0.32109206 1 0 0.086937 0.112381 0 1.057148 0
|
| 47 |
+
H H14 1 0.52857465 0.74764418 0.50250961 1 0 0.09271 0.123555 0 1.032045 0
|
| 48 |
+
H H15 1 0.47139956 0.25234733 0.49749960 1 0 0.092672 0.123599 0 1.031939 0
|
| 49 |
+
C C16 1 0.19666377 0.91502048 0.78312899 1 0 0.208965 0.263524 0 4.026677 0
|
| 50 |
+
C C17 1 0.80334133 0.08497967 0.21687003 1 0 0.208984 0.26357 0 4.026619 0
|
| 51 |
+
C C18 1 0.05695670 0.14730908 0.63948315 1 0 -0.0007 -0.031827 0 3.981984 0
|
| 52 |
+
C C19 1 0.94304893 0.85269380 0.36051814 1 0 -0.000712 -0.031748 0 3.982057 0
|
| 53 |
+
C C20 1 0.20257998 0.02474015 0.55993490 1 0 -2.5e-05 -0.092836 0 3.916009 0
|
| 54 |
+
C C21 1 0.79742396 0.97524216 0.44006769 1 0 5.3e-05 -0.092741 0 3.916098 0
|
| 55 |
+
C C22 1 0.44403577 0.71822288 0.60984754 1 0 -0.145451 -0.269566 0 3.87507 0
|
| 56 |
+
C C23 1 0.55594765 0.28176192 0.39015676 1 0 -0.145401 -0.269687 0 3.874809 0
|
| 57 |
+
S S24 1 0.25149508 0.78095035 0.93000670 1 0 -0.211236 -0.341573 0 2.964241 0
|
| 58 |
+
S S25 1 0.74850643 0.21906484 0.06998656 1 0 -0.211253 -0.341567 0 2.964247 0
|
| 59 |
+
I I26 1 0.49065069 0.78995051 0.22087327 1 0 -0.179417 -0.276861 0 2.015397 0
|
| 60 |
+
I I27 1 0.50937816 0.21004998 0.77911595 1 0 -0.17938 -0.276826 0 2.015347 0
|
| 61 |
+
I I28 1 0.91760992 0.61202463 0.76574779 1 0 -0.19019 -0.285786 0 1.857457 0
|
| 62 |
+
I I29 1 0.08239472 0.38797689 0.23425012 1 0 -0.190159 -0.285737 0 1.857402 0
|
| 63 |
+
N N30 1 0.05614685 0.07717672 0.77567726 1 0 -0.376184 -0.233361 0 3.702773 0
|
| 64 |
+
N N31 1 0.94386168 0.92283029 0.22432740 1 0 -0.376253 -0.233536 0 3.702861 0
|
| 65 |
+
N N32 1 0.28858669 0.88260856 0.64955108 1 0 -0.243375 0.049081 0 3.750028 0
|
| 66 |
+
N N33 1 0.71141121 0.11737504 0.35045374 1 0 -0.243392 0.048999 0 3.750078 0
|
qmof_database/relaxed_structures/qmof-60a16fa.cif
ADDED
|
@@ -0,0 +1,135 @@
|
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|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CuH4C3S2N
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.64151874
|
| 5 |
+
_cell_length_b 10.27666329
|
| 6 |
+
_cell_length_c 12.83807590
|
| 7 |
+
_cell_angle_alpha 70.20659088
|
| 8 |
+
_cell_angle_beta 82.76972072
|
| 9 |
+
_cell_angle_gamma 70.66951015
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CuH4C3S2N
|
| 12 |
+
_chemical_formula_sum 'Cu8 H32 C24 S16 N8'
|
| 13 |
+
_cell_volume 1129.26871693
|
| 14 |
+
_cell_formula_units_Z 8
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
Cu Cu0 1 0.40648080 0.59053083 0.08998784 1 0 0.310845 0 2.19066 0 0 0.250179 0 2.653554 0 0 0.250194 0 2.606901 0 0 0.369148 0.252273 0 2.683534 0
|
| 49 |
+
Cu Cu1 1 0.59351927 0.40946815 0.91001092 1 0 0.310861 0 2.190694 0 0 0.250161 0 2.653602 0 0 0.250197 0 2.606955 0 0 0.369167 0.252271 0 2.683611 0
|
| 50 |
+
Cu Cu2 1 0.03465691 0.83577232 0.98469073 1 0 0.300406 0 2.220492 0 0 0.240983 0 2.689913 0 0 0.238166 0 2.645504 0 0 0.371134 0.245894 0 2.717383 0
|
| 51 |
+
Cu Cu3 1 0.96534488 0.16422779 0.01530911 1 0 0.300419 0 2.220413 0 0 0.240993 0 2.689827 0 0 0.238178 0 2.645448 0 0 0.371126 0.245908 0 2.717276 0
|
| 52 |
+
Cu Cu4 1 0.16172410 0.53824907 0.05345857 1 0 0.290012 0 2.260964 0 0 0.225004 0 2.726683 0 0 0.229371 0 2.675893 0 0 0.380751 0.225261 0 2.75747 0
|
| 53 |
+
Cu Cu5 1 0.83827561 0.46175101 0.94654070 1 0 0.29 0 2.260936 0 0 0.224985 0 2.726682 0 0 0.22939 0 2.675884 0 0 0.380761 0.225244 0 2.757473 0
|
| 54 |
+
Cu Cu6 1 0.15605409 0.71097727 0.18063476 1 0 0.278799 0 2.249407 0 0 0.199137 0 2.746835 0 0 0.211813 0 2.684441 0 0 0.35808 0.191314 0 2.788574 0
|
| 55 |
+
Cu Cu7 1 0.84394631 0.28902065 0.81936582 1 0 0.278758 0 2.249427 0 0 0.199105 0 2.74688 0 0 0.21176 0 2.684487 0 0 0.358063 0.191294 0 2.788651 0
|
| 56 |
+
H H8 1 0.50319779 0.95683607 0.75995701 1 0 0.078489 0 0.959126 0 0 0.090387 0 1.026668 0 0 0.091603 0 1.026393 0 0 0.084134 0.089205 0 1.02722 0
|
| 57 |
+
H H9 1 0.49680192 0.04316730 0.24004289 1 0 0.078486 0 0.95911 0 0 0.090384 0 1.026655 0 0 0.091601 0 1.026379 0 0 0.084131 0.089202 0 1.027209 0
|
| 58 |
+
H H10 1 0.60868344 0.99482773 0.84468346 1 0 0.089158 0 0.966968 0 0 0.102913 0 1.032192 0 0 0.103819 0 1.032553 0 0 0.085967 0.102358 0 1.031572 0
|
| 59 |
+
H H11 1 0.39131627 0.00517562 0.15531489 1 0 0.089178 0 0.966948 0 0 0.102924 0 1.032177 0 0 0.103829 0 1.03254 0 0 0.085981 0.102371 0 1.031553 0
|
| 60 |
+
H H12 1 0.55727520 0.71849071 0.88042777 1 0 0.060016 0 0.974261 0 0 0.06924 0 1.052649 0 0 0.069997 0 1.051977 0 0 0.086898 0.068412 0 1.053347 0
|
| 61 |
+
H H13 1 0.44272208 0.28151372 0.11957129 1 0 0.060012 0 0.97425 0 0 0.069246 0 1.052625 0 0 0.070007 0 1.051948 0 0 0.086894 0.068417 0 1.053321 0
|
| 62 |
+
H H14 1 0.64834045 0.75842587 0.97196325 1 0 0.061247 0 0.985848 0 0 0.07258 0 1.060662 0 0 0.072781 0 1.061842 0 0 0.082999 0.072066 0 1.060128 0
|
| 63 |
+
H H15 1 0.35166065 0.24157641 0.02803605 1 0 0.061263 0 0.985856 0 0 0.072604 0 1.06067 0 0 0.072806 0 1.06185 0 0 0.083017 0.072092 0 1.060136 0
|
| 64 |
+
H H16 1 0.10834114 0.06253570 0.77589428 1 0 0.069243 0 0.967892 0 0 0.076781 0 1.048365 0 0 0.078293 0 1.047023 0 0 0.093249 0.075608 0 1.049552 0
|
| 65 |
+
H H17 1 0.89165857 0.93746438 0.22410499 1 0 0.069229 0 0.967919 0 0 0.076772 0 1.048392 0 0 0.078284 0 1.047047 0 0 0.093246 0.075598 0 1.049576 0
|
| 66 |
+
H H18 1 0.00365804 0.98710981 0.72291608 1 0 0.057353 0 0.926578 0 0 0.077583 0 0.984445 0 0 0.077562 0 0.984816 0 0 0.094703 0.077319 0 0.984415 0
|
| 67 |
+
H H19 1 0.99634480 0.01288702 0.27708379 1 0 0.057332 0 0.926576 0 0 0.077578 0 0.984433 0 0 0.077557 0 0.984801 0 0 0.094699 0.077312 0 0.984404 0
|
| 68 |
+
H H20 1 0.29273489 0.03285549 0.64026094 1 0 0.083971 0 0.95423 0 0 0.097439 0 1.0203 0 0 0.098991 0 1.019438 0 0 0.087456 0.096252 0 1.020755 0
|
| 69 |
+
H H21 1 0.70726553 0.96714238 0.35973654 1 0 0.083956 0 0.95422 0 0 0.09743 0 1.020285 0 0 0.09898 0 1.019422 0 0 0.087442 0.096244 0 1.020742 0
|
| 70 |
+
H H22 1 0.17757523 0.97839955 0.57649845 1 0 0.080551 0 0.950939 0 0 0.0997 0 1.006747 0 0 0.100681 0 1.006395 0 0 0.089161 0.099361 0 1.006066 0
|
| 71 |
+
H H23 1 0.82242345 0.02159396 0.42350118 1 0 0.080573 0 0.950931 0 0 0.099731 0 1.006725 0 0 0.10071 0 1.006373 0 0 0.089189 0.099398 0 1.006039 0
|
| 72 |
+
H H24 1 0.70308055 0.70550798 0.38519226 1 0 0.085384 0 0.943728 0 0 0.100189 0 1.00599 0 0 0.10169 0 1.005296 0 0 0.087758 0.098979 0 1.006764 0
|
| 73 |
+
H H25 1 0.29691986 0.29448994 0.61480831 1 0 0.085393 0 0.943729 0 0 0.100186 0 1.006012 0 0 0.101688 0 1.005316 0 0 0.087747 0.098974 0 1.006783 0
|
| 74 |
+
H H26 1 0.77335567 0.51787800 0.46278872 1 0 0.099762 0 0.939178 0 0 0.118323 0 0.995544 0 0 0.119591 0 0.995663 0 0 0.095841 0.117515 0 0.995401 0
|
| 75 |
+
H H27 1 0.22664509 0.48211883 0.53721213 1 0 0.099731 0 0.939251 0 0 0.118309 0 0.995595 0 0 0.119577 0 0.995714 0 0 0.095849 0.117501 0 0.995452 0
|
| 76 |
+
H H28 1 0.02529215 0.51050205 0.40533788 1 0 0.057197 0 0.948861 0 0 0.073002 0 1.018105 0 0 0.072437 0 1.020001 0 0 0.093475 0.073059 0 1.017149 0
|
| 77 |
+
H H29 1 0.97470513 0.48949585 0.59466378 1 0 0.057202 0 0.9488 0 0 0.073021 0 1.018038 0 0 0.072455 0 1.019934 0 0 0.093478 0.073079 0 1.017084 0
|
| 78 |
+
H H30 1 0.95202725 0.69209463 0.40909523 1 0 0.059897 0 0.924909 0 0 0.080488 0 0.983225 0 0 0.080791 0 0.982933 0 0 0.096723 0.080025 0 0.98359 0
|
| 79 |
+
H H31 1 0.04797212 0.30790326 0.59090468 1 0 0.059881 0 0.924905 0 0 0.080473 0 0.983214 0 0 0.080773 0 0.982925 0 0 0.096704 0.080008 0 0.983577 0
|
| 80 |
+
H H32 1 0.18551176 0.18048605 0.18603792 1 0 0.069358 0 0.932199 0 0 0.088098 0 0.993396 0 0 0.088332 0 0.994263 0 0 0.098678 0.088197 0 0.992213 0
|
| 81 |
+
H H33 1 0.81448482 0.81951729 0.81396229 1 0 0.069374 0 0.932167 0 0 0.088143 0 0.993345 0 0 0.088356 0 0.994235 0 0 0.098679 0.08824 0 0.992155 0
|
| 82 |
+
H H34 1 0.00813998 0.30311226 0.19256651 1 0 0.08018 0 0.939777 0 0 0.091993 0 1.010846 0 0 0.092584 0 1.011034 0 0 0.099354 0.091025 0 1.011517 0
|
| 83 |
+
H H35 1 0.99185589 0.69689331 0.80743626 1 0 0.080205 0 0.939699 0 0 0.091981 0 1.010794 0 0 0.092595 0 1.010949 0 0 0.099373 0.091022 0 1.011461 0
|
| 84 |
+
H H36 1 0.13937452 0.07487710 0.37838781 1 0 0.087153 0 0.940409 0 0 0.106962 0 0.994515 0 0 0.108426 0 0.993815 0 0 0.097006 0.105879 0 0.994984 0
|
| 85 |
+
H H37 1 0.86062102 0.92512622 0.62161173 1 0 0.087204 0 0.940335 0 0 0.107013 0 0.994444 0 0 0.108478 0 0.993744 0 0 0.097052 0.105932 0 0.994912 0
|
| 86 |
+
H H38 1 0.00927762 0.24179781 0.38833529 1 0 0.086475 0 0.938528 0 0 0.099195 0 1.003227 0 0 0.101121 0 1.002571 0 0 0.090118 0.097906 0 1.003375 0
|
| 87 |
+
H H39 1 0.99072139 0.75820774 0.61166485 1 0 0.086514 0 0.938467 0 0 0.099229 0 1.003189 0 0 0.101158 0 1.002535 0 0 0.09012 0.097944 0 1.00334 0
|
| 88 |
+
C C40 1 0.32451457 0.90908399 0.99665777 1 0 0.222477 0 3.773731 0 0 0.21344 0 4.059866 0 0 0.229651 0 4.073754 0 0 0.120839 0.202507 0 4.050936 0
|
| 89 |
+
C C41 1 0.67548444 0.09091502 0.00334419 1 0 0.22254 0 3.77369 0 0 0.21347 0 4.059822 0 0 0.229683 0 4.073707 0 0 0.120867 0.202551 0 4.050855 0
|
| 90 |
+
C C42 1 0.51908341 0.95111618 0.84477084 1 0 -0.159348 0 3.592767 0 0 -0.195922 0 3.851618 0 0 -0.196115 0 3.862617 0 0 -0.153645 -0.195496 0 3.844157 0
|
| 91 |
+
C C43 1 0.48091595 0.04888501 0.15522970 1 0 -0.159343 0 3.592674 0 0 -0.195904 0 3.851541 0 0 -0.196099 0 3.862543 0 0 -0.153652 -0.195486 0 3.844082 0
|
| 92 |
+
C C44 1 0.54644787 0.79503223 0.92573210 1 0 0.032062 0 3.640985 0 0 -0.01429 0 3.884856 0 0 -0.011617 0 3.898445 0 0 -0.08339 -0.015659 0 3.875877 0
|
| 93 |
+
C C45 1 0.45355253 0.20496896 0.07426835 1 0 0.03201 0 3.64105 0 0 -0.0144 0 3.884978 0 0 -0.011724 0 3.898562 0 0 -0.083453 -0.015771 0 3.875997 0
|
| 94 |
+
C C46 1 0.11463035 0.96941317 0.74940625 1 0 0.04383 0 3.633714 0 0 -0.004229 0 3.886923 0 0 -0.001178 0 3.899778 0 0 -0.074322 -0.006223 0 3.878416 0
|
| 95 |
+
C C47 1 0.88537076 0.03058584 0.25059396 1 0 0.043804 0 3.633763 0 0 -0.004289 0 3.886982 0 0 -0.001233 0 3.899829 0 0 -0.074344 -0.00629 0 3.878476 0
|
| 96 |
+
C C48 1 0.22881369 0.95746364 0.65455889 1 0 -0.159726 0 3.618496 0 0 -0.197543 0 3.880358 0 0 -0.19776 0 3.891323 0 0 -0.153327 -0.197142 0 3.871936 0
|
| 97 |
+
C C49 1 0.77118673 0.04253426 0.34544013 1 0 -0.159734 0 3.618521 0 0 -0.197544 0 3.880364 0 0 -0.197766 0 3.891343 0 0 -0.153328 -0.197148 0 3.871941 0
|
| 98 |
+
C C50 1 0.26591866 0.73353166 0.82826933 1 0 0.227231 0 3.749017 0 0 0.219355 0 4.033126 0 0 0.236174 0 4.0472 0 0 0.123299 0.208416 0 4.023346 0
|
| 99 |
+
C C51 1 0.73408280 0.26646623 0.17172882 1 0 0.227173 0 3.749018 0 0 0.21927 0 4.033138 0 0 0.23609 0 4.047207 0 0 0.123267 0.20834 0 4.023332 0
|
| 100 |
+
C C52 1 0.89332224 0.63657082 0.19237654 1 0 0.210162 0 3.814292 0 0 0.19796 0 4.101732 0 0 0.216719 0 4.114789 0 0 0.111143 0.185476 0 4.092766 0
|
| 101 |
+
C C53 1 0.10667956 0.36342930 0.80762407 1 0 0.210207 0 3.814184 0 0 0.198043 0 4.101594 0 0 0.216802 0 4.114655 0 0 0.111147 0.185552 0 4.092649 0
|
| 102 |
+
C C54 1 0.78678639 0.60214566 0.38599821 1 0 -0.175618 0 3.658956 0 0 -0.218562 0 3.93051 0 0 -0.218959 0 3.941292 0 0 -0.153114 -0.218409 0 3.923276 0
|
| 103 |
+
C C55 1 0.21321298 0.39785222 0.61400091 1 0 -0.175608 0 3.659019 0 0 -0.218558 0 3.93056 0 0 -0.218954 0 3.941343 0 0 -0.153111 -0.218401 0 3.923328 0
|
| 104 |
+
C C56 1 0.94182426 0.61634663 0.36924032 1 0 0.045365 0 3.675598 0 0 -0.009299 0 3.941405 0 0 -0.005567 0 3.9554 0 0 -0.073229 -0.011638 0 3.932112 0
|
| 105 |
+
C C57 1 0.05817544 0.38365020 0.63076141 1 0 0.045358 0 3.675609 0 0 -0.009285 0 3.941391 0 0 -0.005553 0 3.955384 0 0 -0.07323 -0.011628 0 3.932099 0
|
| 106 |
+
C C58 1 0.25388411 0.37916524 0.27746192 1 0 0.217522 0 3.795694 0 0 0.205844 0 4.082771 0 0 0.224478 0 4.094943 0 0 0.114357 0.193247 0 4.074389 0
|
| 107 |
+
C C59 1 0.74611629 0.62083595 0.72253853 1 0 0.217329 0 3.796002 0 0 0.205632 0 4.083081 0 0 0.224269 0 4.095262 0 0 0.114275 0.193032 0 4.074716 0
|
| 108 |
+
C C60 1 0.11944445 0.26133177 0.22607035 1 0 0.046427 0 3.623076 0 0 -0.002647 0 3.874084 0 0 0.000456 0 3.887494 0 0 -0.069276 -0.004527 0 3.864983 0
|
| 109 |
+
C C61 1 0.88055317 0.73867160 0.77393054 1 0 0.046386 0 3.622946 0 0 -0.002656 0 3.873946 0 0 0.000456 0 3.887345 0 0 -0.069313 -0.004522 0 3.86484 0
|
| 110 |
+
C C62 1 0.11578899 0.19317849 0.35279908 1 0 -0.156677 0 3.632739 0 0 -0.198858 0 3.904593 0 0 -0.199471 0 3.915466 0 0 -0.147333 -0.198092 0 3.896033 0
|
| 111 |
+
C C63 1 0.88420967 0.80682488 0.64720170 1 0 -0.15675 0 3.632519 0 0 -0.198959 0 3.90443 0 0 -0.199581 0 3.915304 0 0 -0.147346 -0.198199 0 3.895885 0
|
| 112 |
+
S S64 1 0.16378463 0.92992559 0.07811782 1 0 -0.355614 0 2.844511 0 0 -0.333143 0 3.355304 0 0 -0.336411 0 3.316048 0 0 -0.248926 -0.332662 0 3.381364 0
|
| 113 |
+
S S65 1 0.83621440 0.07007338 0.92188103 1 0 -0.355654 0 2.844471 0 0 -0.33315 0 3.355228 0 0 -0.33642 0 3.31597 0 0 -0.248936 -0.332678 0 3.38131 0
|
| 114 |
+
S S66 1 0.35168998 0.06238337 0.89348290 1 0 0.038494 0 2.421638 0 0 0.05536 0 2.760797 0 0 0.048071 0 2.763983 0 0 0.035715 0.059468 0 2.758998 0
|
| 115 |
+
S S67 1 0.64830973 0.93761673 0.10651791 1 0 0.038483 0 2.421608 0 0 0.055359 0 2.760767 0 0 0.048073 0 2.763953 0 0 0.035717 0.059463 0 2.758964 0
|
| 116 |
+
S S68 1 0.33303601 0.56098772 0.92390440 1 0 -0.322366 0 2.866801 0 0 -0.29837 0 3.364925 0 0 -0.301946 0 3.328339 0 0 -0.230266 -0.298091 0 3.389837 0
|
| 117 |
+
S S69 1 0.66696232 0.43901015 0.07609405 1 0 -0.322314 0 2.866697 0 0 -0.298316 0 3.364833 0 0 -0.301904 0 3.32826 0 0 -0.230279 -0.298066 0 3.389779 0
|
| 118 |
+
S S70 1 0.35256252 0.77145422 0.69680452 1 0 -0.011007 0 2.378433 0 0 -0.001074 0 2.708801 0 0 -0.006716 0 2.708437 0 0 0.006686 0.001788 0 2.709681 0
|
| 119 |
+
S S71 1 0.64743893 0.22854370 0.30319596 1 0 -0.011015 0 2.378413 0 0 -0.001084 0 2.708785 0 0 -0.006718 0 2.708417 0 0 0.006671 0.001764 0 2.709658 0
|
| 120 |
+
S S72 1 0.91654676 0.66617434 0.05105800 1 0 -0.329954 0 2.745875 0 0 -0.30874 0 3.223577 0 0 -0.314065 0 3.191691 0 0 -0.223739 -0.306782 0 3.244184 0
|
| 121 |
+
S S73 1 0.08345295 0.33382575 0.94894204 1 0 -0.329936 0 2.745851 0 0 -0.308727 0 3.223545 0 0 -0.314054 0 3.19167 0 0 -0.223727 -0.306759 0 3.244149 0
|
| 122 |
+
S S74 1 0.75990063 0.55667454 0.26589012 1 0 0.014187 0 2.366073 0 0 0.028234 0 2.697543 0 0 0.022434 0 2.697432 0 0 0.01921 0.033075 0 2.697232 0
|
| 123 |
+
S S75 1 0.24010187 0.44332337 0.73410871 1 0 0.014236 0 2.36603 0 0 0.028282 0 2.697484 0 0 0.022478 0 2.697379 0 0 0.019249 0.033125 0 2.697187 0
|
| 124 |
+
S S76 1 0.34025029 0.50575182 0.26935127 1 0 -0.349664 0 2.610018 0 0 -0.331307 0 3.054972 0 0 -0.340617 0 3.026534 0 0 -0.246889 -0.32525 0 3.074149 0
|
| 125 |
+
S S77 1 0.65975219 0.49424941 0.73065053 1 0 -0.349617 0 2.610141 0 0 -0.331257 0 3.05513 0 0 -0.340562 0 3.026689 0 0 -0.246888 -0.325203 0 3.074339 0
|
| 126 |
+
S S78 1 0.25922403 0.23567442 0.40266017 1 0 -0.03478 0 2.323204 0 0 -0.025783 0 2.654372 0 0 -0.030442 0 2.651664 0 0 0.007474 -0.021594 0 2.655189 0
|
| 127 |
+
S S79 1 0.74077497 0.76432788 0.59734166 1 0 -0.034774 0 2.323166 0 0 -0.025753 0 2.654354 0 0 -0.030412 0 2.651646 0 0 0.00745 -0.021556 0 2.655178 0
|
| 128 |
+
N N80 1 0.42510921 0.78586432 0.00558043 1 0 -0.352576 0 3.314813 0 0 -0.283917 0 3.606106 0 0 -0.299444 0 3.617027 0 0 -0.404609 -0.274439 0 3.59883 0
|
| 129 |
+
N N81 1 0.57489154 0.21413579 0.99442028 1 0 -0.352555 0 3.314887 0 0 -0.283833 0 3.606157 0 0 -0.299362 0 3.617083 0 0 -0.404567 -0.274354 0 3.598895 0
|
| 130 |
+
N N82 1 0.15296776 0.83718278 0.84474305 1 0 -0.358644 0 3.283425 0 0 -0.288589 0 3.572909 0 0 -0.303429 0 3.582554 0 0 -0.403129 -0.279286 0 3.56598 0
|
| 131 |
+
N N83 1 0.84703265 0.16281512 0.15525675 1 0 -0.358537 0 3.283353 0 0 -0.288452 0 3.572859 0 0 -0.303304 0 3.582528 0 0 -0.403088 -0.279155 0 3.565906 0
|
| 132 |
+
N N84 1 0.97269084 0.66747606 0.25034575 1 0 -0.371968 0 3.283345 0 0 -0.299883 0 3.580806 0 0 -0.317939 0 3.589536 0 0 -0.411782 -0.287993 0 3.574411 0
|
| 133 |
+
N N85 1 0.02730887 0.33252076 0.74965519 1 0 -0.372068 0 3.283372 0 0 -0.30005 0 3.580904 0 0 -0.318101 0 3.589625 0 0 -0.411813 -0.288154 0 3.574523 0
|
| 134 |
+
N N86 1 0.18184420 0.38062469 0.19776285 1 0 -0.345327 0 3.288258 0 0 -0.268232 0 3.567584 0 0 -0.284582 0 3.577549 0 0 -0.404376 -0.258628 0 3.561206 0
|
| 135 |
+
N N87 1 0.81815445 0.61937869 0.80223871 1 0 -0.345176 0 3.288205 0 0 -0.268088 0 3.567563 0 0 -0.284451 0 3.577545 0 0 -0.40429 -0.258483 0 3.561201 0
|
qmof_database/relaxed_structures/qmof-6115da4.cif
ADDED
|
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_BiH8C10NO10
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 5.03946457
|
| 5 |
+
_cell_length_b 9.97235675
|
| 6 |
+
_cell_length_c 15.29847462
|
| 7 |
+
_cell_angle_alpha 89.99961611
|
| 8 |
+
_cell_angle_beta 100.61513253
|
| 9 |
+
_cell_angle_gamma 90.00060308
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural BiH8C10NO10
|
| 12 |
+
_chemical_formula_sum 'Bi2 H16 C20 N2 O20'
|
| 13 |
+
_cell_volume 755.67282610
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_spin_density
|
| 28 |
+
_atom_site_pbe_cm5_charge
|
| 29 |
+
_atom_site_pbe_ddec_charge
|
| 30 |
+
_atom_site_pbe_ddec_spin_density
|
| 31 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 32 |
+
_atom_site_pbe_magmom
|
| 33 |
+
Bi Bi0 1 0.36801953 0.86146837 0.97626198 1 0 0.893791 1.420658 0 2.557417 0
|
| 34 |
+
Bi Bi1 1 0.86797787 0.13853685 0.47625804 1 0 0.893818 1.420749 0 2.557299 0
|
| 35 |
+
H H2 1 0.40350280 0.34815446 0.00687040 1 0 0.116689 0.126881 0 0.985099 0
|
| 36 |
+
H H3 1 0.90350115 0.65184173 0.50687228 1 0 0.116672 0.12685 0 0.98506 0
|
| 37 |
+
H H4 1 0.03295082 0.13573529 0.19801358 1 0 0.113783 0.119075 0 1.01913 0
|
| 38 |
+
H H5 1 0.53294075 0.86426196 0.69801019 1 0 0.113806 0.119065 0 1.019223 0
|
| 39 |
+
H H6 1 0.96516447 0.56546480 0.17849147 1 0 0.115193 0.119774 0 1.013579 0
|
| 40 |
+
H H7 1 0.46514956 0.43452996 0.67849294 1 0 0.115287 0.119874 0 1.013339 0
|
| 41 |
+
H H8 1 0.81410365 0.45694641 0.37588427 1 0 0.313307 0.379582 0 0.948385 0
|
| 42 |
+
H H9 1 0.31410077 0.54305354 0.87588460 1 0 0.313289 0.379594 0 0.948367 0
|
| 43 |
+
H H10 1 0.87447702 0.77148048 0.09562937 1 0 0.3082 0.357395 0 0.976198 0
|
| 44 |
+
H H11 1 0.37444778 0.22851765 0.59562638 1 0 0.308253 0.357477 0 0.976126 0
|
| 45 |
+
H H12 1 0.84984415 0.79484425 0.24175781 1 0 0.102238 0.110241 0 0.985683 0
|
| 46 |
+
H H13 1 0.34983264 0.20515426 0.74175584 1 0 0.102214 0.110165 0 0.985687 0
|
| 47 |
+
H H14 1 0.49785380 0.83354946 0.21084576 1 0 0.099205 0.107438 0 1.001723 0
|
| 48 |
+
H H15 1 0.99784091 0.16644515 0.71084779 1 0 0.099187 0.107421 0 1.001665 0
|
| 49 |
+
H H16 1 0.74700938 0.95560661 0.19601635 1 0 0.094072 0.099036 0 1.012995 0
|
| 50 |
+
H H17 1 0.24699495 0.04439081 0.69601622 1 0 0.094079 0.099009 0 1.012982 0
|
| 51 |
+
C C18 1 0.18135195 0.47015170 0.08578517 1 0 -0.016457 -0.048658 0 3.994947 0
|
| 52 |
+
C C19 1 0.68134579 0.52984951 0.58578471 1 0 -0.016457 -0.048646 0 3.99502 0
|
| 53 |
+
C C20 1 0.28310162 0.34912455 0.05913039 1 0 -0.054575 -0.070985 0 3.875469 0
|
| 54 |
+
C C21 1 0.78309799 0.65087748 0.55913282 1 0 -0.054564 -0.070899 0 3.87558 0
|
| 55 |
+
C C22 1 0.22819819 0.22872638 0.09883447 1 0 -0.006446 -0.017986 0 3.957989 0
|
| 56 |
+
C C23 1 0.72818228 0.77127294 0.59883051 1 0 -0.006437 -0.018049 0 3.958127 0
|
| 57 |
+
C C24 1 0.07624758 0.22916283 0.16659257 1 0 -0.051761 -0.055542 0 3.852137 0
|
| 58 |
+
C C25 1 0.57623384 0.77083297 0.66659070 1 0 -0.051801 -0.055605 0 3.852213 0
|
| 59 |
+
C C26 1 0.98755979 0.35079736 0.19668279 1 0 -0.013985 -0.051793 0 3.982205 0
|
| 60 |
+
C C27 1 0.48753856 0.64919734 0.69667976 1 0 -0.013953 -0.051658 0 3.982098 0
|
| 61 |
+
C C28 1 0.03704601 0.47126403 0.15560349 1 0 -0.057901 -0.071193 0 3.884919 0
|
| 62 |
+
C C29 1 0.53702974 0.52873267 0.65560251 1 0 -0.058025 -0.071367 0 3.884634 0
|
| 63 |
+
C C30 1 0.23630364 0.59644620 0.04088205 1 0 0.227216 0.586477 0 4.157357 0
|
| 64 |
+
C C31 1 0.73628336 0.40355376 0.54088596 1 0 0.227188 0.586434 0 4.157239 0
|
| 65 |
+
C C32 1 0.32362064 0.10044118 0.06559966 1 0 0.213585 0.553647 0 4.185649 0
|
| 66 |
+
C C33 1 0.82359695 0.89955698 0.56559345 1 0 0.213456 0.553539 0 4.185723 0
|
| 67 |
+
C C34 1 0.85849134 0.34901267 0.27654292 1 0 0.238402 0.598349 0 4.101462 0
|
| 68 |
+
C C35 1 0.35850482 0.65098352 0.77654628 1 0 0.238355 0.598217 0 4.101446 0
|
| 69 |
+
C C36 1 0.69750438 0.84841317 0.19394886 1 0 -0.149793 -0.117693 0 3.874329 0
|
| 70 |
+
C C37 1 0.19748793 0.15158300 0.69394817 1 0 -0.149767 -0.117556 0 3.874202 0
|
| 71 |
+
N N38 1 0.85022343 0.97511332 0.87671217 1 0 0.111428 0.704181 0 4.389031 0
|
| 72 |
+
N N39 1 0.35018283 0.02489282 0.37671140 1 0 0.111234 0.703993 0 4.389699 0
|
| 73 |
+
O O40 1 0.15156416 0.70908621 0.06623402 1 0 -0.27823 -0.521536 0 2.28635 0
|
| 74 |
+
O O41 1 0.65154947 0.29091704 0.56623412 1 0 -0.278174 -0.521501 0 2.286428 0
|
| 75 |
+
O O42 1 0.37430875 0.59350263 0.97911352 1 0 -0.298728 -0.566585 0 2.244401 0
|
| 76 |
+
O O43 1 0.87430686 0.40649658 0.47911576 1 0 -0.298741 -0.566594 0 2.244112 0
|
| 77 |
+
O O44 1 0.51707190 0.09820975 0.02321552 1 0 -0.292674 -0.52398 0 2.148741 0
|
| 78 |
+
O O45 1 0.01705133 0.90179522 0.52321079 1 0 -0.292622 -0.523893 0 2.148615 0
|
| 79 |
+
O O46 1 0.19356126 0.99218183 0.07794981 1 0 -0.286617 -0.512748 0 2.196822 0
|
| 80 |
+
O O47 1 0.69352878 0.00780949 0.57794560 1 0 -0.286603 -0.512743 0 2.196702 0
|
| 81 |
+
O O48 1 0.78272627 0.24397295 0.30737702 1 0 -0.285675 -0.543371 0 2.24551 0
|
| 82 |
+
O O49 1 0.28273147 0.75603154 0.80737753 1 0 -0.285646 -0.543294 0 2.245292 0
|
| 83 |
+
O O50 1 0.84466890 0.46982140 0.31312033 1 0 -0.329413 -0.473299 0 2.247571 0
|
| 84 |
+
O O51 1 0.34464548 0.53017835 0.81311833 1 0 -0.329363 -0.473254 0 2.247594 0
|
| 85 |
+
O O52 1 0.69008449 0.79424586 0.10587243 1 0 -0.386629 -0.460641 0 2.472909 0
|
| 86 |
+
O O53 1 0.19005917 0.20575418 0.60587366 1 0 -0.386685 -0.460785 0 2.472858 0
|
| 87 |
+
O O54 1 0.86334806 0.86409523 0.92379129 1 0 -0.181503 -0.498588 0 2.047949 0
|
| 88 |
+
O O55 1 0.36331338 0.13591151 0.42378776 1 0 -0.181379 -0.498403 0 2.048029 0
|
| 89 |
+
O O56 1 0.62818772 0.01820772 0.84001547 1 0 -0.11996 -0.36044 0 2.014549 0
|
| 90 |
+
O O57 1 0.12814740 0.98179661 0.34001656 1 0 -0.119928 -0.360426 0 2.014901 0
|
| 91 |
+
O O58 1 0.07162587 0.03216063 0.87260092 1 0 -0.136738 -0.38769 0 2.000077 0
|
| 92 |
+
O O59 1 0.57158190 0.96784506 0.37259663 1 0 -0.136715 -0.387721 0 2.000352 0
|
qmof_database/relaxed_structures/qmof-62dbb8e.cif
ADDED
|
@@ -0,0 +1,154 @@
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|
|
|
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|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CuH26(C9N4)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.24077939
|
| 5 |
+
_cell_length_b 11.56270843
|
| 6 |
+
_cell_length_c 12.75490000
|
| 7 |
+
_cell_angle_alpha 110.42700760
|
| 8 |
+
_cell_angle_beta 90.00000000
|
| 9 |
+
_cell_angle_gamma 90.00000000
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CuH26(C9N4)2
|
| 12 |
+
_chemical_formula_sum 'Cu2 H52 C36 N16'
|
| 13 |
+
_cell_volume 1000.72795723
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_charge
|
| 43 |
+
_atom_site_pbe_bader_spin_density
|
| 44 |
+
_atom_site_pbe_cm5_charge
|
| 45 |
+
_atom_site_pbe_ddec_charge
|
| 46 |
+
_atom_site_pbe_ddec_spin_density
|
| 47 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 48 |
+
_atom_site_pbe_magmom
|
| 49 |
+
Cu Cu0 1 0.74690716 0.82873266 0.42191377 1 0 0.750991 0 1.88704 0 0 0.706655 0 2.312123 0 0 0.721745 0 2.272801 0 0.940859 0 0.735337 0.698955 0 2.337823 0
|
| 50 |
+
Cu Cu1 1 0.24690298 0.17126574 0.57808768 1 0 0.750937 0 1.886985 0 0 0.70662 0 2.312054 0 0 0.721761 0 2.272733 0 0.940863 0 0.735332 0.698918 0 2.33776 0
|
| 51 |
+
H H2 1 0.82586551 0.84343972 0.23919819 1 0 0.282469 0 0.900797 0 0 0.277304 0 0.95511 0 0 0.282017 0 0.952107 0 0.40844 0 0.29668 0.274007 0 0.957323 0
|
| 52 |
+
H H3 1 0.32586133 0.15656238 0.76080601 1 0 0.282475 0 0.900901 0 0 0.277311 0 0.955214 0 0 0.282026 0 0.952211 0 0.408388 0 0.296696 0.274014 0 0.957424 0
|
| 53 |
+
H H4 1 0.47154040 0.89424070 0.55822300 1 0 0.28392 0 0.942819 0 0 0.274527 0 1.002902 0 0 0.279049 0 1.001155 0 0.46139 0 0.282783 0.271376 0 1.004188 0
|
| 54 |
+
H H5 1 0.97154182 0.10575309 0.44177464 1 0 0.283929 0 0.942843 0 0 0.274525 0 1.002925 0 0 0.27905 0 1.001174 0 0.461383 0 0.282811 0.271373 0 1.004213 0
|
| 55 |
+
H H6 1 0.67459865 0.94189927 0.61818649 1 0 0.288107 0 0.946003 0 0 0.273329 0 1.015688 0 0 0.278851 0 1.01194 0 0.47363 0 0.285762 0.269442 0 1.018451 0
|
| 56 |
+
H H7 1 0.17460137 0.05809268 0.38181292 1 0 0.288039 0 0.946194 0 0 0.273231 0 1.015885 0 0 0.278755 0 1.012138 0 0.473546 0 0.285718 0.269347 0 1.01864 0
|
| 57 |
+
H H8 1 0.02489097 0.82851117 0.29798619 1 0 0.282704 0 0.957171 0 0 0.270457 0 1.02134 0 0 0.275434 0 1.018805 0 0.475737 0 0.284259 0.266969 0 1.023197 0
|
| 58 |
+
H H9 1 0.52488548 0.17148908 0.70201741 1 0 0.282711 0 0.957103 0 0 0.270496 0 1.021236 0 0 0.275475 0 1.018699 0 0.475792 0 0.284268 0.267009 0 1.02309 0
|
| 59 |
+
H H10 1 0.97571126 0.59881129 0.34063771 1 0 0.097803 0 0.965725 0 0 0.114653 0 1.036476 0 0 0.117012 0 1.034058 0 0.032815 0 0.085119 0.112847 0 1.038278 0
|
| 60 |
+
H H11 1 0.47571951 0.40118711 0.65936531 1 0 0.097722 0 0.965842 0 0 0.11462 0 1.036545 0 0 0.116976 0 1.034132 0 0.032521 0 0.085129 0.112811 0 1.03835 0
|
| 61 |
+
H H12 1 0.16805649 0.62626150 0.26641342 1 0 0.106025 0 0.961817 0 0 0.127256 0 1.021968 0 0 0.127871 0 1.023468 0 0.049243 0 0.089259 0.126773 0 1.020941 0
|
| 62 |
+
H H13 1 0.66805792 0.37373690 0.73359117 1 0 0.106056 0 0.961801 0 0 0.12731 0 1.021931 0 0 0.127927 0 1.023429 0 0.049181 0 0.089271 0.12682 0 1.020914 0
|
| 63 |
+
H H14 1 0.02988352 0.49276842 0.20420694 1 0 0.111594 0 0.95831 0 0 0.133747 0 1.018678 0 0 0.134639 0 1.02027 0 0.074769 0 0.091907 0.133089 0 1.017569 0
|
| 64 |
+
H H15 1 0.52989047 0.50723091 0.79579559 1 0 0.111582 0 0.95833 0 0 0.13377 0 1.018666 0 0 0.134661 0 1.020266 0 0.07477 0 0.091922 0.133114 0 1.01755 0
|
| 65 |
+
H H16 1 0.76061425 0.62600587 0.19826144 1 0 0.042907 0 0.941621 0 0 0.056445 0 1.00643 0 0 0.056337 0 1.007013 0 0.073634 0 0.106254 0.056413 0 1.006148 0
|
| 66 |
+
H H17 1 0.26061145 0.37399715 0.80173991 1 0 0.042879 0 0.941625 0 0 0.056494 0 1.006405 0 0 0.056377 0 1.006998 0 0.073607 0 0.106247 0.056455 0 1.006129 0
|
| 67 |
+
H H18 1 0.11433438 0.81940325 0.12932274 1 0 0.082238 0 1.005551 0 0 0.088968 0 1.077884 0 0 0.091197 0 1.077661 0 0.081973 0 0.093983 0.087381 0 1.078064 0
|
| 68 |
+
H H19 1 0.61433166 0.18059608 0.87068135 1 0 0.082272 0 1.005577 0 0 0.088966 0 1.077922 0 0 0.091191 0 1.077709 0 0.082018 0 0.093996 0.087372 0 1.078106 0
|
| 69 |
+
H H20 1 0.20225723 0.79151743 0.93587047 1 0 0.08719 0 0.985095 0 0 0.098648 0 1.045858 0 0 0.100518 0 1.046928 0 0.054066 0 0.095037 0.097304 0 1.045185 0
|
| 70 |
+
H H21 1 0.70226694 0.20849020 0.06413548 1 0 0.08722 0 0.98506 0 0 0.09867 0 1.045832 0 0 0.10054 0 1.046902 0 0.053896 0 0.09503 0.097311 0 1.045174 0
|
| 71 |
+
H H22 1 0.21361513 0.67442212 0.74301804 1 0 0.108651 0 0.961765 0 0 0.128448 0 1.024536 0 0 0.129642 0 1.025376 0 0.041789 0 0.090133 0.127558 0 1.023974 0
|
| 72 |
+
H H23 1 0.71360550 0.32559197 0.25699073 1 0 0.108661 0 0.961747 0 0 0.12843 0 1.024541 0 0 0.129618 0 1.02539 0 0.041777 0 0.090145 0.127532 0 1.023985 0
|
| 73 |
+
H H24 1 0.00304801 0.59613032 0.69225637 1 0 0.100493 0 0.954422 0 0 0.121799 0 1.01666 0 0 0.123 0 1.01605 0 0.033847 0 0.08811 0.12091 0 1.017077 0
|
| 74 |
+
H H25 1 0.50303425 0.40387639 0.30774144 1 0 0.100525 0 0.954526 0 0 0.121867 0 1.016723 0 0 0.123075 0 1.016106 0 0.033743 0 0.088106 0.120962 0 1.01715 0
|
| 75 |
+
H H26 1 0.19852835 0.51152046 0.70522339 1 0 0.101795 0 0.967524 0 0 0.12584 0 1.028905 0 0 0.126432 0 1.029243 0 0.038311 0 0.089701 0.125258 0 1.028838 0
|
| 76 |
+
H H27 1 0.69851320 0.48849270 0.29478665 1 0 0.10182 0 0.967406 0 0 0.125908 0 1.028733 0 0 0.126494 0 1.029089 0 0.03836 0 0.089756 0.125316 0 1.028676 0
|
| 77 |
+
H H28 1 0.92715433 0.44037269 0.81989932 1 0 0.086418 0 0.987643 0 0 0.096638 0 1.052616 0 0 0.099017 0 1.052003 0 0.076618 0 0.092794 0.094914 0 1.053117 0
|
| 78 |
+
H H29 1 0.42715291 0.55963217 0.18010026 1 0 0.086401 0 0.987672 0 0 0.096649 0 1.052601 0 0 0.099041 0 1.051979 0 0.076516 0 0.092773 0.094914 0 1.053114 0
|
| 79 |
+
H H30 1 0.82848954 0.47043097 0.01295701 1 0 0.089416 0 0.983484 0 0 0.099336 0 1.047451 0 0 0.100934 0 1.049093 0 0.079873 0 0.096188 0.098185 0 1.046333 0
|
| 80 |
+
H H31 1 0.32849364 0.52956651 0.98704258 1 0 0.089431 0 0.98355 0 0 0.09934 0 1.047519 0 0 0.100936 0 1.049155 0 0.07985 0 0.096177 0.098176 0 1.046421 0
|
| 81 |
+
H H32 1 0.48550022 0.63506488 0.45975687 1 0 0.105189 0 0.969037 0 0 0.122505 0 1.038203 0 0 0.124216 0 1.037543 0 0.045385 0 0.086689 0.12119 0 1.038761 0
|
| 82 |
+
H H33 1 0.98549474 0.36492337 0.54024059 1 0 0.105274 0 0.969046 0 0 0.122513 0 1.038273 0 0 0.124224 0 1.037612 0 0.045426 0 0.086706 0.121192 0 1.038832 0
|
| 83 |
+
H H34 1 0.32030944 0.70624956 0.56611121 1 0 0.108202 0 0.950687 0 0 0.129905 0 1.008944 0 0 0.130761 0 1.010181 0 0.036435 0 0.089264 0.129272 0 1.008078 0
|
| 84 |
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H H35 1 0.82030396 0.29373684 0.43388409 1 0 0.108125 0 0.950793 0 0 0.129838 0 1.009031 0 0 0.130696 0 1.010266 0 0.036865 0 0.089238 0.129203 0 1.008161 0
|
| 85 |
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H H36 1 0.46758640 0.58915240 0.57938291 1 0 0.10646 0 0.948588 0 0 0.131028 0 1.003649 0 0 0.131985 0 1.004327 0 0.056945 0 0.091011 0.130288 0 1.003215 0
|
| 86 |
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H H37 1 0.96757954 0.41083861 0.42061543 1 0 0.106346 0 0.948704 0 0 0.130926 0 1.00375 0 0 0.131872 0 1.004441 0 0.057109 0 0.090931 0.130168 0 1.003334 0
|
| 87 |
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H H38 1 0.74280401 0.72315031 0.59545630 1 0 0.039365 0 0.920542 0 0 0.053619 0 0.981128 0 0 0.054254 0 0.979738 0 0.080604 0 0.105558 0.053062 0 0.982212 0
|
| 88 |
+
H H39 1 0.24280121 0.27684348 0.40454369 1 0 0.03934 0 0.920463 0 0 0.053589 0 0.981092 0 0 0.054224 0 0.979708 0 0.08026 0 0.105538 0.053029 0 0.982175 0
|
| 89 |
+
H H40 1 0.40681532 0.96771044 0.74920141 1 0 0.079165 0 0.993058 0 0 0.089493 0 1.060548 0 0 0.091763 0 1.06013 0 0.051602 0 0.092963 0.087869 0 1.060903 0
|
| 90 |
+
H H41 1 0.90680984 0.03228796 0.25079064 1 0 0.079185 0 0.993076 0 0 0.089504 0 1.060561 0 0 0.091769 0 1.060157 0 0.051717 0 0.092965 0.087881 0 1.060917 0
|
| 91 |
+
H H42 1 0.37516956 0.03876290 0.95536848 1 0 0.089955 0 0.977958 0 0 0.102402 0 1.038937 0 0 0.104251 0 1.039839 0 0.070567 0 0.095999 0.101076 0 1.038379 0
|
| 92 |
+
H H43 1 0.87516822 0.96124380 0.04462462 1 0 0.08997 0 0.977899 0 0 0.102369 0 1.038947 0 0 0.104217 0 1.039851 0 0.070645 0 0.096029 0.101043 0 1.038391 0
|
| 93 |
+
H H44 1 0.56302226 0.86377358 0.13284990 1 0 0.101984 0 0.95181 0 0 0.124215 0 1.011654 0 0 0.125424 0 1.011561 0 0.004674 0 0.086568 0.123261 0 1.011806 0
|
| 94 |
+
H H45 1 0.06302913 0.13622759 0.86714459 1 0 0.10191 0 0.951848 0 0 0.124142 0 1.011692 0 0 0.12535 0 1.0116 0 0.004559 0 0.086531 0.123189 0 1.01184 0
|
| 95 |
+
H H46 1 0.35956212 0.94416494 0.12173048 1 0 0.111315 0 0.963722 0 0 0.131204 0 1.029385 0 0 0.131879 0 1.030707 0 0.060437 0 0.090309 0.130662 0 1.028518 0
|
| 96 |
+
H H47 1 0.85956769 0.05583715 0.87826273 1 0 0.111343 0 0.963684 0 0 0.131195 0 1.029379 0 0 0.131874 0 1.030695 0 0.060293 0 0.090302 0.130656 0 1.028508 0
|
| 97 |
+
H H48 1 0.57409704 0.02053413 0.14106864 1 0 0.108445 0 0.947731 0 0 0.130255 0 1.009039 0 0 0.1313 0 1.009317 0 0.059293 0 0.089662 0.129494 0 1.008827 0
|
| 98 |
+
H H49 1 0.07410666 0.97947073 0.85892937 1 0 0.108406 0 0.947846 0 0 0.130239 0 1.009122 0 0 0.131284 0 1.009399 0 0.05934 0 0.089621 0.129473 0 1.008916 0
|
| 99 |
+
H H50 1 0.69610462 0.72839689 0.96159503 1 0 0.086804 0 0.984548 0 0 0.095096 0 1.051325 0 0 0.096987 0 1.052511 0 0.050528 0 0.093944 0.093722 0 1.050601 0
|
| 100 |
+
H H51 1 0.19611149 0.27160889 0.03840484 1 0 0.086663 0 0.984602 0 0 0.094968 0 1.051382 0 0 0.09686 0 1.052566 0 0.05031 0 0.093906 0.093602 0 1.050645 0
|
| 101 |
+
H H52 1 0.73865805 0.66301806 0.75768444 1 0 0.080485 0 0.97853 0 0 0.095174 0 1.037047 0 0 0.097043 0 1.037131 0 0.067601 0 0.097201 0.093808 0 1.037083 0
|
| 102 |
+
H H53 1 0.23866906 0.33697942 0.24231594 1 0 0.080444 0 0.978514 0 0 0.095142 0 1.037043 0 0 0.097009 0 1.03713 0 0.06739 0 0.097209 0.09378 0 1.037069 0
|
| 103 |
+
C C54 1 0.02623336 0.59050074 0.25710216 1 0 -0.337543 0 3.664553 0 0 -0.416878 0 3.903193 0 0 -0.420059 0 3.912864 0 -0.114054 0 -0.244313 -0.414402 0 3.896534 0
|
| 104 |
+
C C55 1 0.52623755 0.40949767 0.74290087 1 0 -0.337453 0 3.66458 0 0 -0.416835 0 3.903241 0 0 -0.420016 0 3.912914 0 -0.113659 0 -0.244325 -0.414357 0 3.896593 0
|
| 105 |
+
C C56 1 0.90234209 0.66200751 0.20406205 1 0 0.198948 0 3.621563 0 0 0.180885 0 3.862441 0 0 0.185338 0 3.877108 0 0.318669 0 0.001284 0.177903 0 3.852582 0
|
| 106 |
+
C C57 1 0.40233928 0.33798997 0.79593989 1 0 0.198949 0 3.621521 0 0 0.180687 0 3.862695 0 0 0.185134 0 3.877396 0 0.318544 0 0.00126 0.177709 0 3.852828 0
|
| 107 |
+
C C58 1 0.96306069 0.64762900 0.08599722 1 0 0.019737 0 3.716576 0 0 0.039512 0 3.950215 0 0 0.038016 0 3.974348 0 -0.082427 0 -0.017655 0.040495 0 3.933819 0
|
| 108 |
+
C C59 1 0.46306065 0.35237217 0.91400432 1 0 0.019864 0 3.716447 0 0 0.039687 0 3.95011 0 0 0.038189 0 3.974241 0 -0.082538 0 -0.017641 0.040651 0 3.933711 0
|
| 109 |
+
C C60 1 0.06943728 0.73639459 0.06213326 1 0 -0.122125 0 3.77384 0 0 -0.14236 0 4.022594 0 0 -0.144749 0 4.04446 0 -0.14718 0 -0.103442 -0.140632 0 4.007705 0
|
| 110 |
+
C C61 1 0.56944284 0.26361027 0.93786632 1 0 -0.12224 0 3.773976 0 0 -0.14244 0 4.022717 0 0 -0.144826 0 4.044585 0 -0.147184 0 -0.103544 -0.140734 0 4.007836 0
|
| 111 |
+
C C62 1 0.12052570 0.72049425 0.95234670 1 0 -0.127539 0 3.747513 0 0 -0.143364 0 3.987291 0 0 -0.146194 0 4.008869 0 0.043735 0 -0.096358 -0.141394 0 3.972652 0
|
| 112 |
+
C C63 1 0.62052712 0.27950784 0.04765435 1 0 -0.12759 0 3.74744 0 0 -0.143387 0 3.987236 0 0 -0.146217 0 4.008811 0 0.04464 0 -0.096408 -0.141445 0 3.972608 0
|
| 113 |
+
C C64 1 0.06958091 0.61476424 0.86312701 1 0 0.129577 0 3.768429 0 0 0.155738 0 4.003573 0 0 0.156175 0 4.027864 0 -0.079058 0 -0.01506 0.15538 0 3.98706 0
|
| 114 |
+
C C65 1 0.56957957 0.38523786 0.13687326 1 0 0.129594 0 3.768474 0 0 0.155684 0 4.00371 0 0 0.15612 0 4.028004 0 -0.080192 0 -0.015085 0.155309 0 3.98718 0
|
| 115 |
+
C C66 1 0.12421177 0.59871162 0.74511973 1 0 -0.332122 0 3.731329 0 0 -0.412684 0 3.963612 0 0 -0.414524 0 3.973876 0 -0.07604 0 -0.238438 -0.411071 0 3.956509 0
|
| 116 |
+
C C67 1 0.62420214 0.40129786 0.25488679 1 0 -0.332179 0 3.731237 0 0 -0.412764 0 3.963527 0 0 -0.414609 0 3.973787 0 -0.075646 0 -0.238507 -0.411145 0 3.956437 0
|
| 117 |
+
C C68 1 0.96554937 0.52482104 0.88764780 1 0 -0.13193 0 3.746721 0 0 -0.149199 0 3.991543 0 0 -0.152155 0 4.012363 0 -0.025904 0 -0.097487 -0.147107 0 3.977428 0
|
| 118 |
+
C C69 1 0.46555347 0.47518197 0.11235746 1 0 -0.131851 0 3.746751 0 0 -0.149105 0 3.991554 0 0 -0.152072 0 4.012369 0 -0.025968 0 -0.097473 -0.147043 0 3.977461 0
|
| 119 |
+
C C70 1 0.91185764 0.54112007 0.99676786 1 0 -0.111503 0 3.756681 0 0 -0.12912 0 4.002496 0 0 -0.130829 0 4.023782 0 -0.066953 0 -0.094845 -0.127851 0 3.987988 0
|
| 120 |
+
C C71 1 0.41185345 0.45888110 0.00323447 1 0 -0.111615 0 3.756566 0 0 -0.129238 0 4.002414 0 0 -0.13094 0 4.023695 0 -0.066858 0 -0.09488 -0.128008 0 3.987947 0
|
| 121 |
+
C C72 1 0.46073769 0.66786689 0.55034825 1 0 -0.339845 0 3.666038 0 0 -0.416067 0 3.89856 0 0 -0.419308 0 3.908657 0 -0.099906 0 -0.243682 -0.413552 0 3.891629 0
|
| 122 |
+
C C73 1 0.96073359 0.33212229 0.44964950 1 0 -0.339719 0 3.666167 0 0 -0.415857 0 3.898693 0 0 -0.419072 0 3.908783 0 -0.100369 0 -0.243576 -0.413327 0 3.891766 0
|
| 123 |
+
C C74 1 0.60428163 0.76494950 0.61202033 1 0 0.205966 0 3.623454 0 0 0.187529 0 3.867126 0 0 0.192312 0 3.881426 0 0.303761 0 0.002798 0.184362 0 3.8574 0
|
| 124 |
+
C C75 1 0.10428021 0.23504429 0.38797810 1 0 0.206091 0 3.623371 0 0 0.187553 0 3.867156 0 0 0.192313 0 3.881514 0 0.304021 0 0.002802 0.184387 0 3.857424 0
|
| 125 |
+
C C76 1 0.57743508 0.81090719 0.73817376 1 0 0.02236 0 3.726256 0 0 0.041602 0 3.960602 0 0 0.039825 0 3.986266 0 -0.055689 0 -0.017946 0.042766 0 3.943174 0
|
| 126 |
+
C C77 1 0.07743918 0.18909213 0.26182564 1 0 0.022088 0 3.726065 0 0 0.041389 0 3.960414 0 0 0.039617 0 3.986077 0 -0.055543 0 -0.017997 0.042558 0 3.942987 0
|
| 127 |
+
C C78 1 0.47386473 0.91624314 0.79574990 1 0 -0.118075 0 3.773818 0 0 -0.139287 0 4.024855 0 0 -0.141869 0 4.046745 0 -0.09434 0 -0.102059 -0.137486 0 4.010005 0
|
| 128 |
+
C C79 1 0.97386339 0.08375711 0.20424351 1 0 -0.117977 0 3.773895 0 0 -0.139177 0 4.024916 0 0 -0.141758 0 4.046799 0 -0.094468 0 -0.102 -0.137361 0 4.010068 0
|
| 129 |
+
C C80 1 0.45385998 0.95541857 0.91174173 1 0 -0.131215 0 3.744088 0 0 -0.14832 0 3.987743 0 0 -0.150971 0 4.009003 0 0.022638 0 -0.097233 -0.146483 0 3.973346 0
|
| 130 |
+
C C81 1 0.95385588 0.04458906 0.08825794 1 0 -0.131283 0 3.74413 0 0 -0.148355 0 3.987823 0 0 -0.151006 0 4.009083 0 -0.044503 0 -0.09732 -0.146514 0 3.973434 0
|
| 131 |
+
C C82 1 0.53220100 0.88911593 0.97402311 1 0 0.130723 0 3.77477 0 0 0.157288 0 4.008183 0 0 0.158032 0 4.031263 0 -0.067365 0 -0.012963 0.156708 0 3.992477 0
|
| 132 |
+
C C83 1 0.03220233 0.11088708 0.02597275 1 0 0.130804 0 3.774643 0 0 0.157344 0 4.008087 0 0 0.158085 0 4.03118 0 -0.00028 0 -0.012892 0.156769 0 3.992381 0
|
| 133 |
+
C C84 1 0.50621208 0.93126397 0.09867013 1 0 -0.332864 0 3.723746 0 0 -0.414042 0 3.957901 0 0 -0.415921 0 3.967423 0 -0.056424 0 -0.241593 -0.412405 0 3.951274 0
|
| 134 |
+
C C85 1 0.00621894 0.06873720 0.90132671 1 0 -0.332777 0 3.723889 0 0 -0.413948 0 3.958056 0 0 -0.415825 0 3.967578 0 -0.056252 0 -0.24151 -0.412313 0 3.951429 0
|
| 135 |
+
C C86 1 0.63335999 0.78262546 0.91600955 1 0 -0.131054 0 3.752624 0 0 -0.147732 0 3.99645 0 0 -0.150429 0 4.017942 0 -0.072875 0 -0.096114 -0.145853 0 3.981887 0
|
| 136 |
+
C C87 1 0.13337100 0.21737663 0.08399072 1 0 -0.130929 0 3.752748 0 0 -0.147602 0 3.996583 0 0 -0.150299 0 4.018081 0 -0.072679 0 -0.09612 -0.145698 0 3.981988 0
|
| 137 |
+
C C88 1 0.65683123 0.74519520 0.80033860 1 0 -0.112082 0 3.775972 0 0 -0.131946 0 4.021449 0 0 -0.134542 0 4.044364 0 -0.056499 0 -0.094648 -0.130144 0 4.005902 0
|
| 138 |
+
C C89 1 0.15682980 0.25480413 0.19965296 1 0 -0.111974 0 3.775944 0 0 -0.131866 0 4.021441 0 0 -0.13446 0 4.044355 0 -0.056335 0 -0.094594 -0.130051 0 4.005871 0
|
| 139 |
+
N N90 1 0.89251856 0.79274856 0.27931324 1 0 -0.620478 0 3.174624 0 0 -0.585338 0 3.43418 0 0 -0.599406 0 3.430478 0 -1.091609 0 -0.635344 -0.576081 0 3.436764 0
|
| 140 |
+
N N91 1 0.39251438 0.20725077 0.72068850 1 0 -0.620519 0 3.174755 0 0 -0.58538 0 3.434369 0 0 -0.599432 0 3.430629 0 -1.091546 0 -0.635366 -0.576131 0 3.436974 0
|
| 141 |
+
N N92 1 0.60519314 0.86590729 0.56540685 1 0 -0.62985 0 3.165004 0 0 -0.592349 0 3.42263 0 0 -0.607669 0 3.420134 0 -1.13211 0 -0.636767 -0.5823 0 3.42449 0
|
| 142 |
+
N N93 1 0.10519310 0.13408558 0.43458893 1 0 -0.629836 0 3.165149 0 0 -0.592255 0 3.422827 0 0 -0.607582 0 3.420353 0 -1.132113 0 -0.636719 -0.58221 0 3.42469 0
|
| 143 |
+
N N94 1 0.97806874 0.82209806 0.51130183 1 0 -0.461769 0 2.656112 0 0 -0.471055 0 2.961948 0 0 -0.481422 0 2.964498 0 -0.188528 0 -0.276114 -0.464589 0 2.960439 0
|
| 144 |
+
N N95 1 0.47807284 0.17789757 0.48869953 1 0 -0.461556 0 2.656442 0 0 -0.470846 0 2.962273 0 0 -0.481224 0 2.964841 0 -0.1884 0 -0.275975 -0.464382 0 2.960759 0
|
| 145 |
+
N N96 1 0.52150325 0.76102817 0.32411649 1 0 -0.480034 0 2.670097 0 0 -0.489913 0 2.990207 0 0 -0.500155 0 2.991463 0 -0.207193 0 -0.284471 -0.483576 0 2.989774 0
|
| 146 |
+
N N97 1 0.02149907 0.23896839 0.67588203 1 0 -0.479935 0 2.670031 0 0 -0.489837 0 2.990178 0 0 -0.500094 0 2.991446 0 -0.207236 0 -0.284397 -0.483505 0 2.989748 0
|
| 147 |
+
N N98 1 0.09812065 0.89649715 0.54243660 1 0 0.395147 0 4.195353 0 0 0.440412 0 4.487193 0 0 0.452942 0 4.515901 0 -0.320576 0 0.08289 0.432256 0 4.468004 0
|
| 148 |
+
N N99 1 0.59811517 0.10350587 0.45756475 1 0 0.395004 0 4.195667 0 0 0.440284 0 4.487489 0 0 0.452812 0 4.516203 0 -0.32071 0 0.082786 0.43213 0 4.468296 0
|
| 149 |
+
N N100 1 0.22230204 0.96677371 0.57494836 1 0 -0.467725 0 2.570835 0 0 -0.478392 0 2.850452 0 0 -0.486784 0 2.855536 0 -0.170463 0 -0.241756 -0.4732 0 2.847389 0
|
| 150 |
+
N N101 1 0.72229793 0.03322561 0.42505025 1 0 -0.467737 0 2.570656 0 0 -0.47843 0 2.850289 0 0 -0.48682 0 2.855363 0 -0.170438 0 -0.241779 -0.473245 0 2.847232 0
|
| 151 |
+
N N102 1 0.39624326 0.82646145 0.31983570 1 0 0.38199 0 4.205385 0 0 0.420261 0 4.50502 0 0 0.432831 0 4.532543 0 -0.332353 0 0.082179 0.411959 0 4.486713 0
|
| 152 |
+
N N103 1 0.89623501 0.17353418 0.68016174 1 0 0.381953 0 4.205551 0 0 0.420217 0 4.505181 0 0 0.432788 0 4.532706 0 -0.332148 0 0.082075 0.411916 0 4.48687 0
|
| 153 |
+
N N104 1 0.27041702 0.88789034 0.31279676 1 0 -0.416776 0 2.520043 0 0 -0.414119 0 2.765312 0 0 -0.422037 0 2.775196 0 -0.132207 0 -0.203265 -0.408686 0 2.758832 0
|
| 154 |
+
N N105 1 0.77041016 0.11210806 0.68720312 1 0 -0.416846 0 2.520255 0 0 -0.414166 0 2.765487 0 0 -0.422096 0 2.775388 0 -0.132378 0 -0.203246 -0.408725 0 2.758992 0
|
qmof_database/relaxed_structures/qmof-66c3285.cif
ADDED
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH8C12(IN2)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 14.77359659
|
| 5 |
+
_cell_length_b 18.98007646
|
| 6 |
+
_cell_length_c 31.17917132
|
| 7 |
+
_cell_angle_alpha 100.57295646
|
| 8 |
+
_cell_angle_beta 89.97893184
|
| 9 |
+
_cell_angle_gamma 112.92460400
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH8C12(IN2)2
|
| 12 |
+
_chemical_formula_sum 'Zn12 H96 C144 I24 N48'
|
| 13 |
+
_cell_volume 7891.08626242
|
| 14 |
+
_cell_formula_units_Z 12
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Zn Zn0 1 0.69559782 0.66366840 0.73231368 1 0.899262 0 0.442912 0.452272 0 2.749967 0
|
| 35 |
+
Zn Zn1 1 0.55301760 0.83385618 0.90851007 1 0.903747 0 0.442617 0.475706 0 2.730073 0
|
| 36 |
+
Zn Zn2 1 0.22726863 0.25029047 0.55855813 1 0.911008 0 0.449154 0.47897 0 2.741902 0
|
| 37 |
+
Zn Zn3 1 0.96819728 0.66373335 0.23227992 1 0.901315 0 0.443004 0.451785 0 2.750579 0
|
| 38 |
+
Zn Zn4 1 0.28100223 0.83400917 0.40851383 1 0.903896 0 0.442364 0.475372 0 2.730418 0
|
| 39 |
+
Zn Zn5 1 0.02306601 0.25030386 0.05858185 1 0.911876 0 0.449268 0.478571 0 2.741871 0
|
| 40 |
+
Zn Zn6 1 0.03180623 0.33626793 0.76771988 1 0.901378 0 0.443016 0.451843 0 2.75044 0
|
| 41 |
+
Zn Zn7 1 0.71899691 0.16598744 0.59148737 1 0.903851 0 0.442368 0.475316 0 2.730487 0
|
| 42 |
+
Zn Zn8 1 0.97693498 0.74969917 0.94141686 1 0.911827 0 0.449303 0.478612 0 2.741824 0
|
| 43 |
+
Zn Zn9 1 0.30439737 0.33633112 0.26768496 1 0.899303 0 0.442897 0.452179 0 2.750134 0
|
| 44 |
+
Zn Zn10 1 0.44698504 0.16614743 0.09148806 1 0.903735 0 0.442621 0.475672 0 2.730225 0
|
| 45 |
+
Zn Zn11 1 0.77272858 0.74970905 0.44144211 1 0.910957 0 0.449144 0.478985 0 2.74186 0
|
| 46 |
+
H H12 1 0.05848806 0.71711915 0.76554593 1 0.149564 0 0.116971 0.128658 0 0.996994 0
|
| 47 |
+
H H13 1 0.90131046 0.73974369 0.76841850 1 0.128283 0 0.103953 0.081234 0 1.037283 0
|
| 48 |
+
H H14 1 0.74940425 0.53174924 0.68161324 1 0.104963 0 0.115433 0.089323 0 0.998949 0
|
| 49 |
+
H H15 1 0.90060491 0.50039316 0.67507875 1 0.121563 0 0.118141 0.130086 0 0.990442 0
|
| 50 |
+
H H16 1 0.30937092 0.46024775 0.70106902 1 0.109546 0 0.098884 0.112969 0 1.045733 0
|
| 51 |
+
H H17 1 0.32808002 0.35235884 0.64625829 1 0.114359 0 0.10295 0.080305 0 1.031468 0
|
| 52 |
+
H H18 1 0.08512402 0.32581184 0.56842687 1 0.133179 0 0.104324 0.091171 0 1.0221 0
|
| 53 |
+
H H19 1 0.05237857 0.42783472 0.62109895 1 0.116342 0 0.112528 0.122528 0 1.000123 0
|
| 54 |
+
H H20 1 0.21791850 0.72537548 0.82171760 1 0.150802 0 0.101275 0.114683 0 1.044665 0
|
| 55 |
+
H H21 1 0.34668078 0.80505762 0.88186522 1 0.10554 0 0.106717 0.084662 0 1.030019 0
|
| 56 |
+
H H22 1 0.52687509 0.68906891 0.83843608 1 0.114034 0 0.101482 0.08401 0 1.038995 0
|
| 57 |
+
H H23 1 0.40622920 0.60616291 0.77440542 1 0.125007 0 0.099525 0.106916 0 1.055048 0
|
| 58 |
+
H H24 1 0.89272158 0.03647279 0.48609728 1 0.117621 0 0.116341 0.130503 0 0.97743 0
|
| 59 |
+
H H25 1 0.05591352 0.15202252 0.48989081 1 0.12728 0 0.104989 0.081854 0 1.01664 0
|
| 60 |
+
H H26 1 0.11157118 0.16122414 0.62138646 1 0.111498 0 0.106615 0.080881 0 1.013175 0
|
| 61 |
+
H H27 1 0.95232809 0.04648357 0.62296174 1 0.134937 0 0.114801 0.129372 0 0.987897 0
|
| 62 |
+
H H28 1 0.56140905 0.77830639 0.62278141 1 0.092281 0 0.119766 0.131047 0 0.98068 0
|
| 63 |
+
H H29 1 0.55650144 0.69798159 0.67954639 1 0.093616 0 0.112582 0.085536 0 1.004038 0
|
| 64 |
+
H H30 1 0.85824630 0.75999531 0.68163280 1 0.089895 0 0.116975 0.086197 0 0.99268 0
|
| 65 |
+
H H31 1 0.87487082 0.84208090 0.62509212 1 0.125129 0 0.116855 0.127899 0 0.988754 0
|
| 66 |
+
H H32 1 0.64088758 0.98745622 0.47745509 1 0.126328 0 0.116909 0.130705 0 0.985624 0
|
| 67 |
+
H H33 1 0.48712597 0.96166012 0.43045683 1 0.128076 0 0.105526 0.081083 0 1.026408 0
|
| 68 |
+
H H34 1 0.32705692 0.76435918 0.47916322 1 0.125059 0 0.108209 0.08482 0 1.017714 0
|
| 69 |
+
H H35 1 0.47445081 0.78126529 0.52747913 1 0.116391 0 0.118782 0.131067 0 0.982975 0
|
| 70 |
+
H H36 1 0.65875559 0.71712948 0.26562615 1 0.131416 0 0.116928 0.128604 0 0.997676 0
|
| 71 |
+
H H37 1 0.83863349 0.73984269 0.26843720 1 0.131891 0 0.104186 0.081202 0 1.03802 0
|
| 72 |
+
H H38 1 0.78254422 0.53198630 0.18154179 1 0.100884 0 0.115311 0.08928 0 0.998451 0
|
| 73 |
+
H H39 1 0.59996917 0.50060081 0.17502788 1 0.136021 0 0.118173 0.129956 0 0.990683 0
|
| 74 |
+
H H40 1 0.15090961 0.46032113 0.20104123 1 0.111838 0 0.098685 0.112604 0 1.045455 0
|
| 75 |
+
H H41 1 0.02433420 0.35231929 0.14624563 1 0.106791 0 0.103068 0.080426 0 1.031792 0
|
| 76 |
+
H H42 1 0.24089041 0.32590052 0.06840269 1 0.121683 0 0.104156 0.091 0 1.02219 0
|
| 77 |
+
H H43 1 0.37565652 0.42800705 0.12106279 1 0.133684 0 0.112803 0.123253 0 0.999509 0
|
| 78 |
+
H H44 1 0.50756416 0.72560602 0.32169917 1 0.114826 0 0.101096 0.114233 0 1.043906 0
|
| 79 |
+
H H45 1 0.45834773 0.80529415 0.38180999 1 0.111048 0 0.106922 0.084592 0 1.029936 0
|
| 80 |
+
H H46 1 0.16217856 0.68927944 0.33832727 1 0.109864 0 0.101421 0.083833 0 1.038831 0
|
| 81 |
+
H H47 1 0.20001433 0.60629556 0.27435149 1 0.13399 0 0.100026 0.107559 0 1.054113 0
|
| 82 |
+
H H48 1 0.14368459 0.03669531 0.98613477 1 0.122315 0 0.116367 0.130692 0 0.978043 0
|
| 83 |
+
H H49 1 0.09616132 0.15223897 0.99003454 1 0.11251 0 0.105269 0.081988 0 1.017869 0
|
| 84 |
+
H H50 1 0.04989694 0.16127916 0.12156761 1 0.106834 0 0.106579 0.080468 0 1.013547 0
|
| 85 |
+
H H51 1 0.09419243 0.04646551 0.12301788 1 0.124482 0 0.114413 0.128895 0 0.987942 0
|
| 86 |
+
H H52 1 0.21701328 0.77837824 0.12265831 1 0.127943 0 0.120014 0.130827 0 0.981347 0
|
| 87 |
+
H H53 1 0.14151794 0.69804744 0.17943644 1 0.135998 0 0.112796 0.086231 0 1.004201 0
|
| 88 |
+
H H54 1 0.90168763 0.75986539 0.18153344 1 0.085131 0 0.117165 0.086164 0 0.991263 0
|
| 89 |
+
H H55 1 0.96722736 0.84200154 0.12499992 1 0.112218 0 0.11675 0.127799 0 0.988407 0
|
| 90 |
+
H H56 1 0.34706636 0.98764398 0.97733758 1 0.130111 0 0.116854 0.130955 0 0.985171 0
|
| 91 |
+
H H57 1 0.47508836 0.96169874 0.93044998 1 0.123568 0 0.105222 0.081174 0 1.026596 0
|
| 92 |
+
H H58 1 0.43715448 0.76434444 0.97918505 1 0.130067 0 0.107912 0.084292 0 1.016976 0
|
| 93 |
+
H H59 1 0.30667358 0.78138069 0.02746773 1 0.114382 0 0.119298 0.131717 0 0.982678 0
|
| 94 |
+
H H60 1 0.34124686 0.28287238 0.73437404 1 0.131373 0 0.116948 0.128627 0 0.997697 0
|
| 95 |
+
H H61 1 0.16137167 0.26015918 0.73156619 1 0.1319 0 0.104152 0.081155 0 1.03798 0
|
| 96 |
+
H H62 1 0.21746015 0.46801265 0.81846127 1 0.101304 0 0.115359 0.089335 0 0.998442 0
|
| 97 |
+
H H63 1 0.40003424 0.49940163 0.82497236 1 0.135964 0 0.118203 0.129978 0 0.990764 0
|
| 98 |
+
H H64 1 0.84909157 0.53967956 0.79895722 1 0.111922 0 0.098675 0.112595 0 1.04544 0
|
| 99 |
+
H H65 1 0.97566941 0.64768490 0.85375128 1 0.106853 0 0.103027 0.080388 0 1.031815 0
|
| 100 |
+
H H66 1 0.75911902 0.67410717 0.93159397 1 0.127112 0 0.104193 0.091135 0 1.022109 0
|
| 101 |
+
H H67 1 0.62434962 0.57199948 0.87893727 1 0.133648 0 0.112771 0.123209 0 0.999582 0
|
| 102 |
+
H H68 1 0.49243652 0.27438826 0.67830337 1 0.114846 0 0.101083 0.114193 0 1.043883 0
|
| 103 |
+
H H69 1 0.54164918 0.19470071 0.61819134 1 0.110851 0 0.106918 0.084612 0 1.029921 0
|
| 104 |
+
H H70 1 0.83781594 0.31071600 0.66167412 1 0.10996 0 0.101438 0.083839 0 1.038832 0
|
| 105 |
+
H H71 1 0.79998374 0.39369755 0.72565125 1 0.133998 0 0.099974 0.107432 0 1.054122 0
|
| 106 |
+
H H72 1 0.85631823 0.96330597 0.01386342 1 0.122274 0 0.116308 0.130604 0 0.978119 0
|
| 107 |
+
H H73 1 0.90383318 0.84775646 0.00996300 1 0.112258 0 0.105279 0.081994 0 1.017794 0
|
| 108 |
+
H H74 1 0.95008720 0.83871452 0.87842846 1 0.10689 0 0.106553 0.080366 0 1.013609 0
|
| 109 |
+
H H75 1 0.90580381 0.95353343 0.87697813 1 0.124424 0 0.114422 0.128944 0 0.987932 0
|
| 110 |
+
H H76 1 0.78298760 0.22161778 0.87733866 1 0.127978 0 0.119977 0.130788 0 0.98137 0
|
| 111 |
+
H H77 1 0.85848169 0.30195151 0.82056246 1 0.13591 0 0.112778 0.086292 0 1.004168 0
|
| 112 |
+
H H78 1 0.09831503 0.24014231 0.81846643 1 0.085111 0 0.117202 0.086236 0 0.991312 0
|
| 113 |
+
H H79 1 0.03277663 0.15800207 0.87499789 1 0.112504 0 0.116737 0.12775 0 0.988482 0
|
| 114 |
+
H H80 1 0.65293792 0.01236022 0.02265997 1 0.130262 0 0.116863 0.130904 0 0.985314 0
|
| 115 |
+
H H81 1 0.52491814 0.03830312 0.06954860 1 0.123677 0 0.105191 0.081095 0 1.026572 0
|
| 116 |
+
H H82 1 0.56284176 0.23565450 0.02081448 1 0.130023 0 0.107907 0.084268 0 1.016982 0
|
| 117 |
+
H H83 1 0.69332432 0.21862292 0.97253137 1 0.114565 0 0.119313 0.131756 0 0.982543 0
|
| 118 |
+
H H84 1 0.94150896 0.28287863 0.23445605 1 0.149527 0 0.116979 0.128638 0 0.997001 0
|
| 119 |
+
H H85 1 0.09868665 0.26025292 0.23158431 1 0.128254 0 0.103966 0.081263 0 1.037222 0
|
| 120 |
+
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| 265 |
+
C C231 1 0.64268785 0.23977932 0.14231762 1 0.492392 0 0.045861 0.0972 0 3.919152 0
|
| 266 |
+
C C232 1 0.54291293 0.30532981 0.16661951 1 0.4996 0 0.048499 0.097957 0 3.903596 0
|
| 267 |
+
C C233 1 0.61030722 0.35133809 0.20196271 1 -0.049919 0 -0.07325 -0.137943 0 3.905513 0
|
| 268 |
+
C C234 1 0.18125781 0.03573225 0.44535206 1 1.119908 0 0.263775 0.381779 0 4.018048 0
|
| 269 |
+
C C235 1 0.34320217 0.10259373 0.46673556 1 1.109338 0 0.262815 0.377925 0 4.012025 0
|
| 270 |
+
C C236 1 0.27372110 0.13455801 0.41279817 1 1.150266 0 0.261513 0.380274 0 4.026505 0
|
| 271 |
+
C C237 1 0.08753748 0.96826500 0.44590345 1 -0.027302 0 0.017213 0.052911 0 3.951644 0
|
| 272 |
+
C C238 1 0.05974022 0.93772104 0.48363701 1 0.0087 0 -0.071722 -0.137286 0 3.927693 0
|
| 273 |
+
C C239 1 0.97036117 0.87416519 0.48169977 1 0.438879 0 0.046149 0.099425 0 3.919441 0
|
| 274 |
+
C C240 1 0.93874102 0.86870134 0.40788608 1 0.451045 0 0.044853 0.097093 0 3.928376 0
|
| 275 |
+
C C241 1 0.02611733 0.93236101 0.40719256 1 0.025734 0 -0.069368 -0.131165 0 3.906311 0
|
| 276 |
+
C C242 1 0.28106547 0.18357246 0.38006500 1 -0.050946 0 0.023176 0.069492 0 3.929398 0
|
| 277 |
+
C C243 1 0.37171113 0.22466528 0.36473473 1 0.052692 0 -0.062993 -0.126021 0 3.893898 0
|
| 278 |
+
C C244 1 0.37458127 0.26853315 0.33329497 1 0.505123 0 0.053269 0.101138 0 3.917889 0
|
| 279 |
+
C C245 1 0.20567582 0.23404607 0.33207527 1 0.449604 0 0.048889 0.090648 0 3.936427 0
|
| 280 |
+
C C246 1 0.19649003 0.18871863 0.36327180 1 0.016817 0 -0.068223 -0.130023 0 3.920916 0
|
| 281 |
+
C C247 1 0.43146026 0.11419149 0.49416169 1 0.030552 0 0.018676 0.056858 0 3.944192 0
|
| 282 |
+
C C248 1 0.42753843 0.06238978 0.52147959 1 -0.043748 0 -0.0703 -0.130864 0 3.917134 0
|
| 283 |
+
C C249 1 0.51169485 0.07627230 0.54727236 1 0.475219 0 0.044967 0.08647 0 3.929057 0
|
| 284 |
+
C C250 1 0.60156203 0.18731698 0.52011898 1 0.457165 0 0.04804 0.093617 0 3.917551 0
|
| 285 |
+
C C251 1 0.52072433 0.17749591 0.49338242 1 -0.029156 0 -0.065775 -0.128126 0 3.901354 0
|
| 286 |
+
I I252 1 0.72911533 0.75601414 0.80656258 1 -0.505151 0 -0.25467 -0.423127 0 1.370057 0
|
| 287 |
+
I I253 1 0.53761991 0.54168627 0.70607855 1 -0.527969 0 -0.256154 -0.422128 0 1.330819 0
|
| 288 |
+
I I254 1 0.62799695 0.94593160 0.86813678 1 -0.521942 0 -0.296292 -0.425666 0 1.247101 0
|
| 289 |
+
I I255 1 0.63115778 0.76173444 0.94714812 1 -0.52863 0 -0.280323 -0.44275 0 1.287599 0
|
| 290 |
+
I I256 1 0.24687176 0.29653478 0.48633134 1 -0.521478 0 -0.298739 -0.44074 0 1.202264 0
|
| 291 |
+
I I257 1 0.34015552 0.20333611 0.59753481 1 -0.544415 0 -0.278408 -0.458727 0 1.29754 0
|
| 292 |
+
I I258 1 0.02707216 0.75601867 0.30654674 1 -0.505841 0 -0.254675 -0.423009 0 1.370169 0
|
| 293 |
+
I I259 1 0.00392362 0.54168923 0.20596581 1 -0.528141 0 -0.256201 -0.421954 0 1.330604 0
|
| 294 |
+
I I260 1 0.31835861 0.94605524 0.36808858 1 -0.522313 0 -0.296512 -0.42566 0 1.245437 0
|
| 295 |
+
I I261 1 0.13049442 0.76171234 0.44699221 1 -0.52956 0 -0.280045 -0.442253 0 1.288869 0
|
| 296 |
+
I I262 1 0.04978218 0.29643088 0.98631379 1 -0.522243 0 -0.298779 -0.440875 0 1.202541 0
|
| 297 |
+
I I263 1 0.86300219 0.20324829 0.09746395 1 -0.545442 0 -0.27834 -0.458617 0 1.297795 0
|
| 298 |
+
I I264 1 0.97292754 0.24397095 0.69345849 1 -0.505864 0 -0.254672 -0.423024 0 1.370119 0
|
| 299 |
+
I I265 1 0.99608027 0.45831147 0.79403231 1 -0.528136 0 -0.256194 -0.421995 0 1.330647 0
|
| 300 |
+
I I266 1 0.68164015 0.05394195 0.63191237 1 -0.522311 0 -0.296498 -0.425642 0 1.24549 0
|
| 301 |
+
I I267 1 0.86950143 0.23828310 0.55300694 1 -0.529529 0 -0.280061 -0.442274 0 1.288886 0
|
| 302 |
+
I I268 1 0.95020844 0.70356222 0.01368285 1 -0.522202 0 -0.298792 -0.440877 0 1.202402 0
|
| 303 |
+
I I269 1 0.13699809 0.79674248 0.90253564 1 -0.54542 0 -0.278354 -0.458643 0 1.297839 0
|
| 304 |
+
I I270 1 0.27088188 0.24398539 0.19343638 1 -0.50518 0 -0.254678 -0.423105 0 1.370007 0
|
| 305 |
+
I I271 1 0.46237230 0.45832084 0.29391998 1 -0.528041 0 -0.25615 -0.422129 0 1.330829 0
|
| 306 |
+
I I272 1 0.37200228 0.05406383 0.13185563 1 -0.52191 0 -0.296258 -0.425615 0 1.247158 0
|
| 307 |
+
I I273 1 0.36884222 0.23825982 0.05284288 1 -0.528609 0 -0.280332 -0.442719 0 1.287589 0
|
| 308 |
+
I I274 1 0.75312568 0.70347467 0.51367354 1 -0.521481 0 -0.298728 -0.44074 0 1.202237 0
|
| 309 |
+
I I275 1 0.65984296 0.79666458 0.40246588 1 -0.544405 0 -0.278421 -0.458754 0 1.29754 0
|
| 310 |
+
N N276 1 0.23647911 0.55324592 0.73004666 1 -1.194741 0 -0.294522 -0.387974 0 3.211405 0
|
| 311 |
+
N N277 1 0.15206110 0.63610534 0.75183031 1 -1.169018 0 -0.299242 -0.389195 0 3.230067 0
|
| 312 |
+
N N278 1 0.08637442 0.53109388 0.69066038 1 -1.169149 0 -0.298922 -0.393187 0 3.190094 0
|
| 313 |
+
N N279 1 0.20778707 0.33578722 0.60552971 1 -1.262891 0 -0.323101 -0.181895 0 3.559643 0
|
| 314 |
+
N N280 1 0.44169403 0.75012709 0.86243823 1 -1.253886 0 -0.322715 -0.18426 0 3.554755 0
|
| 315 |
+
N N281 1 0.82098965 0.63729930 0.72451941 1 -1.258534 0 -0.323494 -0.187563 0 3.560372 0
|
| 316 |
+
N N282 1 0.81522768 0.92097903 0.58463061 1 -1.189892 0 -0.301148 -0.399734 0 3.227112 0
|
| 317 |
+
N N283 1 0.64384759 0.85340209 0.56368730 1 -1.172399 0 -0.296563 -0.392421 0 3.22555 0
|
| 318 |
+
N N284 1 0.74330970 0.95210206 0.52637911 1 -1.181905 0 -0.295308 -0.39013 0 3.208965 0
|
| 319 |
+
N N285 1 0.08928289 0.15919468 0.55536909 1 -1.252876 0 -0.329481 -0.191297 0 3.571445 0
|
| 320 |
+
N N286 1 0.70695715 0.72680328 0.68286962 1 -1.238294 0 -0.326292 -0.188402 0 3.583012 0
|
| 321 |
+
N N287 1 0.40288512 0.86213861 0.45318735 1 -1.255641 0 -0.326221 -0.194633 0 3.565644 0
|
| 322 |
+
N N288 1 0.31684322 0.55333561 0.23006506 1 -1.195149 0 -0.294674 -0.387957 0 3.209857 0
|
| 323 |
+
N N289 1 0.48416794 0.63619307 0.25184267 1 -1.198641 0 -0.298926 -0.388404 0 3.229745 0
|
| 324 |
+
N N290 1 0.44482196 0.53120419 0.19065886 1 -1.163304 0 -0.298208 -0.392518 0 3.190536 0
|
| 325 |
+
N N291 1 0.12811331 0.33584374 0.10550668 1 -1.250384 0 -0.323345 -0.180762 0 3.557817 0
|
| 326 |
+
N N292 1 0.30840876 0.75029933 0.36238910 1 -1.245716 0 -0.323147 -0.185085 0 3.553422 0
|
| 327 |
+
N N293 1 0.81650677 0.63747624 0.22450132 1 -1.271481 0 -0.323455 -0.188213 0 3.562684 0
|
| 328 |
+
N N294 1 0.10571200 0.92104094 0.08459390 1 -1.177382 0 -0.300925 -0.399785 0 3.226585 0
|
| 329 |
+
N N295 1 0.20955206 0.85355074 0.06360555 1 -1.195072 0 -0.297114 -0.392053 0 3.224473 0
|
| 330 |
+
N N296 1 0.20877111 0.95221818 0.02630950 1 -1.15579 0 -0.295914 -0.39033 0 3.205959 0
|
| 331 |
+
N N297 1 0.07004424 0.15933848 0.05551922 1 -1.249008 0 -0.329571 -0.191314 0 3.571484 0
|
| 332 |
+
N N298 1 0.01990806 0.72683707 0.18280827 1 -1.23573 0 -0.32569 -0.186489 0 3.580757 0
|
| 333 |
+
N N299 1 0.45942730 0.86215966 0.95319151 1 -1.260663 0 -0.326394 -0.194276 0 3.566531 0
|
| 334 |
+
N N300 1 0.68315737 0.44665983 0.76993633 1 -1.196217 0 -0.294736 -0.388094 0 3.209889 0
|
| 335 |
+
N N301 1 0.51583681 0.36380530 0.74816097 1 -1.199498 0 -0.298821 -0.388195 0 3.229843 0
|
| 336 |
+
N N302 1 0.55518068 0.46879942 0.80933928 1 -1.163344 0 -0.298185 -0.392505 0 3.190642 0
|
| 337 |
+
N N303 1 0.87189215 0.66416279 0.89449081 1 -1.250812 0 -0.323291 -0.180773 0 3.557949 0
|
| 338 |
+
N N304 1 0.69158989 0.24969495 0.63761505 1 -1.24498 0 -0.323197 -0.18522 0 3.553606 0
|
| 339 |
+
N N305 1 0.18349624 0.36252271 0.77550175 1 -1.271411 0 -0.323403 -0.188198 0 3.562766 0
|
| 340 |
+
N N306 1 0.89429208 0.07896151 0.91540410 1 -1.177263 0 -0.300866 -0.399721 0 3.226759 0
|
| 341 |
+
N N307 1 0.79044748 0.14644937 0.93639123 1 -1.195019 0 -0.297204 -0.392176 0 3.224518 0
|
| 342 |
+
N N308 1 0.79123046 0.04778192 0.97368856 1 -1.155521 0 -0.29586 -0.390212 0 3.206012 0
|
| 343 |
+
N N309 1 0.92994667 0.84065520 0.94447685 1 -1.249346 0 -0.329569 -0.191212 0 3.571369 0
|
| 344 |
+
N N310 1 0.98009690 0.27316713 0.81719153 1 -1.235394 0 -0.325662 -0.186328 0 3.580616 0
|
| 345 |
+
N N311 1 0.54057214 0.13784161 0.04680636 1 -1.260931 0 -0.326395 -0.194176 0 3.566365 0
|
| 346 |
+
N N312 1 0.76352498 0.44675653 0.26995134 1 -1.194648 0 -0.294498 -0.387914 0 3.211353 0
|
| 347 |
+
N N313 1 0.84793910 0.36389069 0.24817083 1 -1.16905 0 -0.299071 -0.388982 0 3.230065 0
|
| 348 |
+
N N314 1 0.91362251 0.46890506 0.30933883 1 -1.169352 0 -0.298953 -0.393294 0 3.190056 0
|
| 349 |
+
N N315 1 0.79220482 0.66421114 0.39446880 1 -1.262681 0 -0.323216 -0.182105 0 3.559747 0
|
| 350 |
+
N N316 1 0.55831238 0.24987594 0.13755919 1 -1.2537 0 -0.32275 -0.184474 0 3.554569 0
|
| 351 |
+
N N317 1 0.17900572 0.36269790 0.27548282 1 -1.258059 0 -0.323434 -0.187443 0 3.560277 0
|
| 352 |
+
N N318 1 0.18477390 0.07902518 0.41537336 1 -1.190109 0 -0.301239 -0.399884 0 3.227361 0
|
| 353 |
+
N N319 1 0.35615378 0.14659627 0.43631185 1 -1.172585 0 -0.29652 -0.392425 0 3.225401 0
|
| 354 |
+
N N320 1 0.25668638 0.04790331 0.47362403 1 -1.181147 0 -0.295384 -0.390217 0 3.208965 0
|
| 355 |
+
N N321 1 0.91071375 0.84080777 0.44463405 1 -1.252832 0 -0.329377 -0.191149 0 3.571434 0
|
| 356 |
+
N N322 1 0.29304510 0.27320091 0.31712793 1 -1.238089 0 -0.326227 -0.188364 0 3.582915 0
|
| 357 |
+
N N323 1 0.59711210 0.13786093 0.54681707 1 -1.255623 0 -0.326176 -0.194462 0 3.565317 0
|
qmof_database/relaxed_structures/qmof-6a6c7b4.cif
ADDED
|
@@ -0,0 +1,141 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_SrH18(C11O3)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.91730036
|
| 5 |
+
_cell_length_b 11.26312047
|
| 6 |
+
_cell_length_c 11.96816902
|
| 7 |
+
_cell_angle_alpha 118.06349496
|
| 8 |
+
_cell_angle_beta 94.31488108
|
| 9 |
+
_cell_angle_gamma 89.99772216
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural SrH18(C11O3)2
|
| 12 |
+
_chemical_formula_sum 'Sr2 H36 C44 O12'
|
| 13 |
+
_cell_volume 938.33666096
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
Sr Sr0 1 0.25005104 0.44356264 0.00004261 1 0 1.63256 0 1.101669 0 0 1.492531 0 1.472677 0 0 1.531216 0 1.426722 0 0 0.976183 1.463726 0 1.505871 0
|
| 49 |
+
Sr Sr1 1 0.74994703 0.55643844 0.99995746 1 0 1.632543 0 1.10167 0 0 1.492516 0 1.47268 0 0 1.531187 0 1.426738 0 0 0.976178 1.463704 0 1.50588 0
|
| 50 |
+
H H2 1 0.53602959 0.40164929 0.17050329 1 0 0.439246 0 0.86029 0 0 0.404453 0 0.929799 0 0 0.416418 0 0.912326 0 0 0.296683 0.395962 0 0.942186 0
|
| 51 |
+
H H3 1 0.96382955 0.23129925 0.82974781 1 0 0.440214 0 0.859085 0 0 0.405071 0 0.929125 0 0 0.417037 0 0.911648 0 0 0.297065 0.396571 0 0.941526 0
|
| 52 |
+
H H4 1 0.46396712 0.59834977 0.82949582 1 0 0.43925 0 0.860303 0 0 0.404474 0 0.929791 0 0 0.416441 0 0.912314 0 0 0.296689 0.395981 0 0.942182 0
|
| 53 |
+
H H5 1 0.03616605 0.76870283 0.17025341 1 0 0.440217 0 0.859094 0 0 0.405081 0 0.929124 0 0 0.417047 0 0.911643 0 0 0.297062 0.396581 0 0.941523 0
|
| 54 |
+
H H6 1 0.39199393 0.32314162 0.19982545 1 0 0.416068 0 0.852163 0 0 0.394045 0 0.915424 0 0 0.401301 0 0.904969 0 0 0.310616 0.388762 0 0.923091 0
|
| 55 |
+
H H7 1 0.10784809 0.12343085 0.80019848 1 0 0.416768 0 0.852005 0 0 0.395012 0 0.914126 0 0 0.402252 0 0.903689 0 0 0.310951 0.389781 0 0.921701 0
|
| 56 |
+
H H8 1 0.60800283 0.67685845 0.80017328 1 0 0.416144 0 0.851988 0 0 0.394067 0 0.915385 0 0 0.401323 0 0.90493 0 0 0.31062 0.388785 0 0.923051 0
|
| 57 |
+
H H9 1 0.89214751 0.87657123 0.19980191 1 0 0.416735 0 0.852031 0 0 0.394981 0 0.914163 0 0 0.402219 0 0.903728 0 0 0.310939 0.389749 0 0.921737 0
|
| 58 |
+
H H10 1 0.94664397 0.79784659 0.95769007 1 0 0.087989 0 0.980909 0 0 0.096685 0 1.047938 0 0 0.100548 0 1.04503 0 0 0.105485 0.093864 0 1.050033 0
|
| 59 |
+
H H11 1 0.55309572 0.84018464 0.04207652 1 0 0.087766 0 0.980733 0 0 0.096403 0 1.047752 0 0 0.100357 0 1.044749 0 0 0.105274 0.093446 0 1.050074 0
|
| 60 |
+
H H12 1 0.05334777 0.20215448 0.04230885 1 0 0.087939 0 0.980927 0 0 0.096643 0 1.047952 0 0 0.100505 0 1.045044 0 0 0.105479 0.093836 0 1.050033 0
|
| 61 |
+
H H13 1 0.44690733 0.15981443 0.95792289 1 0 0.087802 0 0.980753 0 0 0.096414 0 1.047794 0 0 0.100366 0 1.044792 0 0 0.105285 0.093453 0 1.050117 0
|
| 62 |
+
H H14 1 0.85545935 0.96339291 0.88289490 1 0 0.090012 0 0.952891 0 0 0.101651 0 1.011702 0 0 0.103925 0 1.012187 0 0 0.09774 0.100064 0 1.011377 0
|
| 63 |
+
H H15 1 0.64428768 0.08053692 0.11680223 1 0 0.089585 0 0.95266 0 0 0.101293 0 1.011496 0 0 0.103566 0 1.011948 0 0 0.09748 0.099598 0 1.011379 0
|
| 64 |
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H H16 1 0.14453974 0.03660313 0.11709964 1 0 0.090034 0 0.952849 0 0 0.101655 0 1.011686 0 0 0.10393 0 1.01217 0 0 0.097757 0.10006 0 1.011371 0
|
| 65 |
+
H H17 1 0.35572307 0.91946417 0.88320096 1 0 0.089615 0 0.952603 0 0 0.101276 0 1.011515 0 0 0.103545 0 1.011969 0 0 0.097471 0.099586 0 1.01138 0
|
| 66 |
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H H18 1 0.92758734 0.92853276 0.67110728 1 0 0.078142 0 1.003252 0 0 0.087188 0 1.072168 0 0 0.089322 0 1.072221 0 0 0.093923 0.085629 0 1.072298 0
|
| 67 |
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H H19 1 0.57249632 0.25740678 0.32875075 1 0 0.078011 0 1.003192 0 0 0.087072 0 1.072148 0 0 0.089192 0 1.072195 0 0 0.094043 0.08552 0 1.072262 0
|
| 68 |
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H H20 1 0.07241458 0.07146933 0.32889174 1 0 0.078133 0 1.00339 0 0 0.087175 0 1.072306 0 0 0.089305 0 1.072379 0 0 0.093927 0.085616 0 1.072434 0
|
| 69 |
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H H21 1 0.42750551 0.74259330 0.67125156 1 0 0.077964 0 1.003258 0 0 0.087087 0 1.072151 0 0 0.08921 0 1.072192 0 0 0.09405 0.085535 0 1.072265 0
|
| 70 |
+
H H22 1 0.05364625 0.79585516 0.47254974 1 0 0.090443 0 0.963078 0 0 0.103872 0 1.022436 0 0 0.106265 0 1.021828 0 0 0.10095 0.102089 0 1.023092 0
|
| 71 |
+
H H23 1 0.44653185 0.32332820 0.52742192 1 0 0.090511 0 0.963039 0 0 0.103699 0 1.022709 0 0 0.106099 0 1.022082 0 0 0.101009 0.101936 0 1.023359 0
|
| 72 |
+
H H24 1 0.94635558 0.20414492 0.52744923 1 0 0.090469 0 0.963109 0 0 0.103882 0 1.02248 0 0 0.106275 0 1.021872 0 0 0.100974 0.102099 0 1.023137 0
|
| 73 |
+
H H25 1 0.55346487 0.67667086 0.47257719 1 0 0.090487 0 0.963016 0 0 0.103645 0 1.022719 0 0 0.106045 0 1.022093 0 0 0.101001 0.101879 0 1.023377 0
|
| 74 |
+
H H26 1 0.21771070 0.59988399 0.33412149 1 0 0.09732 0 0.955704 0 0 0.105997 0 1.01994 0 0 0.109822 0 1.017471 0 0 0.108817 0.103164 0 1.021991 0
|
| 75 |
+
H H27 1 0.28234205 0.26575667 0.66577079 1 0 0.097226 0 0.955599 0 0 0.105753 0 1.0201 0 0 0.109607 0 1.01761 0 0 0.1088 0.102909 0 1.022117 0
|
| 76 |
+
H H28 1 0.78228844 0.40011306 0.66587601 1 0 0.09728 0 0.955783 0 0 0.10598 0 1.019987 0 0 0.109806 0 1.017516 0 0 0.108822 0.103148 0 1.022038 0
|
| 77 |
+
H H29 1 0.71766616 0.73424441 0.33422976 1 0 0.097281 0 0.955495 0 0 0.105779 0 1.020042 0 0 0.109637 0 1.017548 0 0 0.108828 0.102934 0 1.022064 0
|
| 78 |
+
H H30 1 0.31194698 0.43556143 0.40879721 1 0 0.075933 0 0.96588 0 0 0.087761 0 1.029703 0 0 0.090269 0 1.028935 0 0 0.095111 0.085743 0 1.030761 0
|
| 79 |
+
H H31 1 0.18803413 0.02681548 0.59109153 1 0 0.076297 0 0.96408 0 0 0.087935 0 1.028257 0 0 0.090543 0 1.027328 0 0 0.095423 0.085951 0 1.02921 0
|
| 80 |
+
H H32 1 0.68805097 0.56443663 0.59120485 1 0 0.075946 0 0.965921 0 0 0.087761 0 1.029753 0 0 0.090267 0 1.028985 0 0 0.095122 0.085744 0 1.03081 0
|
| 81 |
+
H H33 1 0.81196400 0.97318661 0.40891149 1 0 0.076316 0 0.964032 0 0 0.087938 0 1.028239 0 0 0.090546 0 1.027308 0 0 0.095427 0.085954 0 1.02919 0
|
| 82 |
+
H H34 1 0.24803116 0.46774771 0.61899634 1 0 0.097233 0 0.987456 0 0 0.105511 0 1.053327 0 0 0.108304 0 1.052561 0 0 0.100802 0.103467 0 1.054024 0
|
| 83 |
+
H H35 1 0.25163774 0.84885802 0.38083033 1 0 0.09794 0 0.988261 0 0 0.106237 0 1.053862 0 0 0.109018 0 1.053132 0 0 0.101184 0.104254 0 1.054504 0
|
| 84 |
+
H H36 1 0.75196829 0.53225538 0.38100719 1 0 0.097259 0 0.987477 0 0 0.105539 0 1.053337 0 0 0.108332 0 1.052573 0 0 0.100819 0.103494 0 1.054034 0
|
| 85 |
+
H H37 1 0.74835405 0.15114405 0.61917072 1 0 0.097909 0 0.988289 0 0 0.106216 0 1.053869 0 0 0.108998 0 1.053137 0 0 0.101168 0.104231 0 1.054514 0
|
| 86 |
+
C C38 1 0.12561443 0.58138500 0.84421656 1 0 0.684303 0 3.897543 0 0 0.633085 0 4.190031 0 0 0.667297 0 4.181289 0 0 0.221076 0.609585 0 4.195477 0
|
| 87 |
+
C C39 1 0.37437604 0.73729108 0.15575729 1 0 0.685166 0 3.895681 0 0 0.634209 0 4.188004 0 0 0.668385 0 4.179222 0 0 0.221204 0.6108 0 4.193403 0
|
| 88 |
+
C C40 1 0.87438476 0.41861305 0.15578055 1 0 0.68417 0 3.897775 0 0 0.632964 0 4.190237 0 0 0.667182 0 4.181486 0 0 0.221053 0.609465 0 4.195678 0
|
| 89 |
+
C C41 1 0.62562075 0.26270999 0.84423853 1 0 0.685105 0 3.895647 0 0 0.634163 0 4.187904 0 0 0.668357 0 4.179092 0 0 0.221238 0.610754 0 4.193301 0
|
| 90 |
+
C C42 1 0.07451612 0.67524261 0.79247131 1 0 -0.10419 0 3.71822 0 0 -0.084737 0 3.949623 0 0 -0.091749 0 3.971052 0 0 -0.010787 -0.079831 0 3.934761 0
|
| 91 |
+
C C43 1 0.42522881 0.88288789 0.20732427 1 0 -0.104081 0 3.717768 0 0 -0.085321 0 3.949804 0 0 -0.092206 0 3.971092 0 0 -0.011694 -0.080801 0 3.935394 0
|
| 92 |
+
C C44 1 0.92547938 0.32475746 0.20752986 1 0 -0.104212 0 3.718236 0 0 -0.084755 0 3.949656 0 0 -0.09177 0 3.971088 0 0 -0.01082 -0.079849 0 3.934794 0
|
| 93 |
+
C C45 1 0.57476800 0.11711318 0.79267407 1 0 -0.104215 0 3.717857 0 0 -0.085382 0 3.949814 0 0 -0.092273 0 3.9711 0 0 -0.011701 -0.080863 0 3.935405 0
|
| 94 |
+
C C46 1 0.98002885 0.78450296 0.86575945 1 0 -0.089752 0 3.768943 0 0 -0.111616 0 4.015408 0 0 -0.111739 0 4.035174 0 0 -0.087696 -0.110929 0 4.001455 0
|
| 95 |
+
C C47 1 0.51966183 0.91881235 0.13395350 1 0 -0.089179 0 3.768297 0 0 -0.110782 0 4.014745 0 0 -0.110994 0 4.034409 0 0 -0.087287 -0.110285 0 4.00127 0
|
| 96 |
+
C C48 1 0.01996651 0.21549409 0.13424037 1 0 -0.089653 0 3.768854 0 0 -0.111501 0 4.015313 0 0 -0.111625 0 4.035081 0 0 -0.087662 -0.110826 0 4.001349 0
|
| 97 |
+
C C49 1 0.48033756 0.08118973 0.86604707 1 0 -0.089263 0 3.768302 0 0 -0.110867 0 4.014731 0 0 -0.111077 0 4.034392 0 0 -0.087352 -0.110368 0 4.001258 0
|
| 98 |
+
C C50 1 0.92940957 0.87802268 0.82370699 1 0 -0.084586 0 3.804953 0 0 -0.096673 0 4.058528 0 0 -0.100035 0 4.080671 0 0 -0.100333 -0.094421 0 4.043284 0
|
| 99 |
+
C C51 1 0.57028936 0.05435974 0.17598518 1 0 -0.085115 0 3.803865 0 0 -0.097278 0 4.057501 0 0 -0.100611 0 4.079616 0 0 -0.100216 -0.095009 0 4.042431 0
|
| 100 |
+
C C52 1 0.07058694 0.12197235 0.17628782 1 0 -0.08465 0 3.804969 0 0 -0.096743 0 4.058561 0 0 -0.100104 0 4.0807 0 0 -0.100375 -0.094484 0 4.043323 0
|
| 101 |
+
C C53 1 0.42971115 0.94563933 0.82401411 1 0 -0.08501 0 3.803714 0 0 -0.097148 0 4.057352 0 0 -0.100479 0 4.079466 0 0 -0.10016 -0.094875 0 4.042281 0
|
| 102 |
+
C C54 1 0.97035932 0.85940403 0.70658851 1 0 -0.11752 0 3.766704 0 0 -0.140086 0 4.017054 0 0 -0.140805 0 4.037877 0 0 -0.09224 -0.139588 0 4.003264 0
|
| 103 |
+
C C55 1 0.52957382 0.15281473 0.29320890 1 0 -0.11694 0 3.765877 0 0 -0.139564 0 4.016152 0 0 -0.140271 0 4.036978 0 0 -0.092117 -0.138854 0 4.002018 0
|
| 104 |
+
C C56 1 0.02963978 0.14059201 0.29340938 1 0 -0.117461 0 3.766724 0 0 -0.14001 0 4.01702 0 0 -0.140733 0 4.037838 0 0 -0.092233 -0.139511 0 4.003223 0
|
| 105 |
+
C C57 1 0.47043181 0.84718535 0.70679108 1 0 -0.116891 0 3.765912 0 0 -0.139584 0 4.016145 0 0 -0.140293 0 4.03697 0 0 -0.092111 -0.138873 0 4.002009 0
|
| 106 |
+
C C58 1 0.06301997 0.74738326 0.62740393 1 0 0.051713 0 3.794087 0 0 0.071188 0 4.016123 0 0 0.069828 0 4.04149 0 0 -0.007962 0.071926 0 3.999012 0
|
| 107 |
+
C C59 1 0.43699674 0.12000913 0.37245317 1 0 0.052213 0 3.793738 0 0 0.071957 0 4.015099 0 0 0.070609 0 4.040465 0 0 -0.00777 0.072797 0 3.997862 0
|
| 108 |
+
C C60 1 0.93697928 0.25261580 0.37259530 1 0 0.051623 0 3.794225 0 0 0.071132 0 4.016243 0 0 0.069772 0 4.041607 0 0 -0.007969 0.07187 0 3.999132 0
|
| 109 |
+
C C61 1 0.56301123 0.87998692 0.62754431 1 0 0.051937 0 3.794166 0 0 0.071775 0 4.015436 0 0 0.070426 0 4.040807 0 0 -0.007853 0.072613 0 3.998197 0
|
| 110 |
+
C C62 1 0.10042760 0.72529965 0.50506458 1 0 -0.105266 0 3.7206 0 0 -0.123498 0 3.965097 0 0 -0.125942 0 3.986702 0 0 -0.0864 -0.121797 0 3.950647 0
|
| 111 |
+
C C63 1 0.39977273 0.22025375 0.49486485 1 0 -0.10582 0 3.720375 0 0 -0.123998 0 3.964899 0 0 -0.126452 0 3.986515 0 0 -0.086453 -0.12221 0 3.950221 0
|
| 112 |
+
C C64 1 0.89957291 0.27469942 0.49493304 1 0 -0.105298 0 3.720809 0 0 -0.123526 0 3.965305 0 0 -0.125968 0 3.986908 0 0 -0.08642 -0.121827 0 3.95086 0
|
| 113 |
+
C C65 1 0.60022906 0.77974532 0.50513701 1 0 -0.105697 0 3.72045 0 0 -0.123864 0 3.964942 0 0 -0.126314 0 3.986552 0 0 -0.086394 -0.122078 0 3.950268 0
|
| 114 |
+
C C66 1 0.18993782 0.61611920 0.42801164 1 0 -0.064819 0 3.759368 0 0 -0.081544 0 4.015508 0 0 -0.083252 0 4.035359 0 0 -0.087323 -0.080369 0 4.002011 0
|
| 115 |
+
C C67 1 0.31023947 0.18810348 0.57192120 1 0 -0.064112 0 3.759523 0 0 -0.080675 0 4.015229 0 0 -0.082406 0 4.035147 0 0 -0.087059 -0.079326 0 4.00146 0
|
| 116 |
+
C C68 1 0.81006273 0.38388088 0.57198727 1 0 -0.064733 0 3.759392 0 0 -0.08148 0 4.015538 0 0 -0.083188 0 4.035388 0 0 -0.087329 -0.080304 0 4.002036 0
|
| 117 |
+
C C69 1 0.68976870 0.81189661 0.42808141 1 0 -0.064108 0 3.759281 0 0 -0.080659 0 4.015007 0 0 -0.082389 0 4.034923 0 0 -0.087056 -0.079311 0 4.001236 0
|
| 118 |
+
C C70 1 0.24372314 0.52339567 0.47054964 1 0 -0.064175 0 3.787798 0 0 -0.079306 0 4.043623 0 0 -0.080847 0 4.065137 0 0 -0.091057 -0.078166 0 4.029017 0
|
| 119 |
+
C C71 1 0.25633024 0.05286037 0.52935124 1 0 -0.064357 0 3.786079 0 0 -0.079312 0 4.041871 0 0 -0.080904 0 4.063352 0 0 -0.091404 -0.078016 0 4.027136 0
|
| 120 |
+
C C72 1 0.75627362 0.47660440 0.52944908 1 0 -0.064209 0 3.787855 0 0 -0.079315 0 4.043662 0 0 -0.080853 0 4.065172 0 0 -0.09107 -0.078174 0 4.029056 0
|
| 121 |
+
C C73 1 0.74367546 0.94714072 0.47065421 1 0 -0.064382 0 3.786097 0 0 -0.079325 0 4.041889 0 0 -0.080919 0 4.063373 0 0 -0.091442 -0.078028 0 4.027152 0
|
| 122 |
+
C C74 1 0.20870440 0.54098953 0.58832304 1 0 -0.125574 0 3.750106 0 0 -0.146541 0 4.002507 0 0 -0.149362 0 4.023469 0 0 -0.094816 -0.144392 0 3.987911 0
|
| 123 |
+
C C75 1 0.29122094 0.95271683 0.41153458 1 0 -0.126819 0 3.750535 0 0 -0.147886 0 4.002993 0 0 -0.150719 0 4.024003 0 0 -0.095175 -0.14589 0 3.988664 0
|
| 124 |
+
C C76 1 0.79129495 0.45901154 0.41167792 1 0 -0.125646 0 3.750196 0 0 -0.146587 0 4.002584 0 0 -0.149409 0 4.023548 0 0 -0.094857 -0.144438 0 3.987987 0
|
| 125 |
+
C C77 1 0.70878480 0.04728527 0.58846964 1 0 -0.12682 0 3.750529 0 0 -0.147866 0 4.00298 0 0 -0.150698 0 4.023988 0 0 -0.095149 -0.145867 0 3.98865 0
|
| 126 |
+
C C78 1 0.11870039 0.65364035 0.67083475 1 0 0.043647 0 3.750923 0 0 0.055132 0 3.969449 0 0 0.055636 0 3.993755 0 0 -0.002638 0.054921 0 3.952597 0
|
| 127 |
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C C79 1 0.38117234 0.98286955 0.32899346 1 0 0.043303 0 3.750524 0 0 0.055005 0 3.969022 0 0 0.05544 0 3.993337 0 0 -0.00247 0.054785 0 3.952501 0
|
| 128 |
+
C C80 1 0.88129759 0.34635871 0.32916526 1 0 0.043717 0 3.75094 0 0 0.055143 0 3.969531 0 0 0.055647 0 3.993837 0 0 -0.002613 0.054932 0 3.952677 0
|
| 129 |
+
C C81 1 0.61883072 0.01712952 0.67100846 1 0 0.043499 0 3.750538 0 0 0.055099 0 3.969078 0 0 0.055532 0 3.993397 0 0 -0.002438 0.05488 0 3.952555 0
|
| 130 |
+
O O82 1 0.27598249 0.53860631 0.83581530 1 0 -0.684692 0 1.990362 0 0 -0.619287 0 2.216022 0 0 -0.645393 0 2.20546 0 0 -0.335803 -0.600846 0 2.223112 0
|
| 131 |
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O O83 1 0.22413218 0.70283744 0.16431817 1 0 -0.685164 0 1.989806 0 0 -0.619499 0 2.215226 0 0 -0.645586 0 2.204652 0 0 -0.335901 -0.601042 0 2.222268 0
|
| 132 |
+
O O84 1 0.72401929 0.46139276 0.16418489 1 0 -0.684637 0 1.990418 0 0 -0.619226 0 2.216052 0 0 -0.645331 0 2.20549 0 0 -0.335791 -0.600784 0 2.22314 0
|
| 133 |
+
O O85 1 0.77586715 0.29716364 0.83568029 1 0 -0.685099 0 1.98978 0 0 -0.619447 0 2.215194 0 0 -0.645538 0 2.204611 0 0 -0.335933 -0.600988 0 2.222237 0
|
| 134 |
+
O O86 1 0.01676630 0.54783410 0.89846635 1 0 -0.749898 0 2.011362 0 0 -0.686089 0 2.26283 0 0 -0.713712 0 2.253071 0 0 -0.405994 -0.66643 0 2.269172 0
|
| 135 |
+
O O87 1 0.48329860 0.64958441 0.10154362 1 0 -0.750168 0 2.01053 0 0 -0.686361 0 2.26182 0 0 -0.714043 0 2.25218 0 0 -0.405486 -0.666662 0 2.268019 0
|
| 136 |
+
O O88 1 0.98323305 0.45216698 0.10153629 1 0 -0.749831 0 2.011444 0 0 -0.686042 0 2.262927 0 0 -0.713668 0 2.253164 0 0 -0.405987 -0.666385 0 2.26927 0
|
| 137 |
+
O O89 1 0.51670103 0.35042271 0.89845585 1 0 -0.750128 0 2.010452 0 0 -0.686336 0 2.261737 0 0 -0.714024 0 2.252083 0 0 -0.405492 -0.666637 0 2.267934 0
|
| 138 |
+
O O90 1 0.41116352 0.37808664 0.15887455 1 0 -0.877858 0 1.768625 0 0 -0.823478 0 1.947426 0 0 -0.841751 0 1.917153 0 0 -0.616564 -0.810332 0 1.969022 0
|
| 139 |
+
O O91 1 0.08867115 0.21932156 0.84148976 1 0 -0.879522 0 1.767963 0 0 -0.825217 0 1.945981 0 0 -0.843477 0 1.915717 0 0 -0.61715 -0.812055 0 1.967513 0
|
| 140 |
+
O O92 1 0.58883324 0.62191343 0.84112417 1 0 -0.877946 0 1.76847 0 0 -0.823531 0 1.947384 0 0 -0.841804 0 1.917109 0 0 -0.616589 -0.810386 0 1.968983 0
|
| 141 |
+
O O93 1 0.91132441 0.78067951 0.15851269 1 0 -0.879486 0 1.767996 0 0 -0.825186 0 1.946019 0 0 -0.843444 0 1.915759 0 0 -0.617137 -0.812025 0 1.967547 0
|
qmof_database/relaxed_structures/qmof-6ac8fc3.cif
ADDED
|
@@ -0,0 +1,170 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH22C22N6(ClO4)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.48758730
|
| 5 |
+
_cell_length_b 9.55765464
|
| 6 |
+
_cell_length_c 17.69900000
|
| 7 |
+
_cell_angle_alpha 85.78712693
|
| 8 |
+
_cell_angle_beta 80.47676220
|
| 9 |
+
_cell_angle_gamma 63.63933679
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH22C22N6(ClO4)2
|
| 12 |
+
_chemical_formula_sum 'Cd2 H44 C44 N12 Cl4 O16'
|
| 13 |
+
_cell_volume 1268.74299731
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_charge
|
| 43 |
+
_atom_site_pbe_bader_spin_density
|
| 44 |
+
_atom_site_pbe_cm5_charge
|
| 45 |
+
_atom_site_pbe_ddec_charge
|
| 46 |
+
_atom_site_pbe_ddec_spin_density
|
| 47 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 48 |
+
_atom_site_pbe_magmom
|
| 49 |
+
Cd Cd0 1 0.39155543 0.21722901 0.25002291 1 0 1.054158 0 1.719604 0 0 0.842137 0 2.167012 0 0 0.894745 0 2.124722 0 1.229018 0 0.800615 0.805026 0 2.195548 0
|
| 50 |
+
Cd Cd1 1 0.60844435 0.78277107 0.74997721 1 0 1.054168 0 1.719583 0 0 0.84213 0 2.166988 0 0 0.894732 0 2.124705 0 1.229035 0 0.800592 0.805021 0 2.195523 0
|
| 51 |
+
H H2 1 0.67409644 0.02663064 0.13332625 1 0 0.275296 0 0.966055 0 0 0.256655 0 1.036379 0 0 0.263306 0 1.031275 0 0.499946 0 0.295178 0.251981 0 1.039976 0
|
| 52 |
+
H H3 1 0.29983242 0.02657342 0.36663948 1 0 0.274781 0 0.966895 0 0 0.256932 0 1.036088 0 0 0.263634 0 1.030931 0 0.504504 0 0.295025 0.251847 0 1.040574 0
|
| 53 |
+
H H4 1 0.32590454 0.97336944 0.86667435 1 0 0.275333 0 0.966012 0 0 0.256671 0 1.036359 0 0 0.263322 0 1.031256 0 0.499952 0 0.295187 0.251999 0 1.039953 0
|
| 54 |
+
H H5 1 0.70016559 0.97342783 0.63336018 1 0 0.274789 0 0.966894 0 0 0.256897 0 1.036116 0 0 0.263599 0 1.030958 0 0.504518 0 0.295016 0.251814 0 1.040599 0
|
| 55 |
+
H H6 1 0.60656010 0.69186070 0.07700962 1 0 0.117293 0 0.965572 0 0 0.127367 0 1.026403 0 0 0.130764 0 1.025877 0 0.083856 0 0.105086 0.124913 0 1.027009 0
|
| 56 |
+
H H7 1 0.70214379 0.69195762 0.42305451 1 0 0.116589 0 0.965691 0 0 0.126121 0 1.027393 0 0 0.12943 0 1.026957 0 0.076946 0 0.10478 0.123982 0 1.027422 0
|
| 57 |
+
H H8 1 0.39343910 0.30814055 0.92298994 1 0 0.117314 0 0.965625 0 0 0.127413 0 1.026423 0 0 0.130809 0 1.025897 0 0.083834 0 0.105112 0.124966 0 1.027017 0
|
| 58 |
+
H H9 1 0.29785600 0.30804246 0.57694449 1 0 0.116526 0 0.965611 0 0 0.126061 0 1.027312 0 0 0.129368 0 1.026879 0 0.076961 0 0.104792 0.123923 0 1.027341 0
|
| 59 |
+
H H10 1 0.30694475 0.70547145 0.09108040 1 0 0.098782 0 0.946214 0 0 0.109381 0 1.006802 0 0 0.111456 0 1.005341 0 0.105965 0 0.10529 0.107921 0 1.007807 0
|
| 60 |
+
H H11 1 0.98809356 0.70563026 0.40897037 1 0 0.098759 0 0.945538 0 0 0.109938 0 1.005668 0 0 0.11202 0 1.004225 0 0.109091 0 0.105203 0.108161 0 1.00712 0
|
| 61 |
+
H H12 1 0.69305387 0.29453097 0.90891916 1 0 0.098765 0 0.946216 0 0 0.109368 0 1.006798 0 0 0.111443 0 1.005335 0 0.105972 0 0.105284 0.107909 0 1.007804 0
|
| 62 |
+
H H13 1 0.01190561 0.29436866 0.59102872 1 0 0.098761 0 0.945547 0 0 0.10993 0 1.005691 0 0 0.112011 0 1.004249 0 0.109074 0 0.105194 0.108152 0 1.007143 0
|
| 63 |
+
H H14 1 0.04396930 0.94141758 0.15668916 1 0 0.106033 0 0.959901 0 0 0.115554 0 1.021489 0 0 0.118527 0 1.021789 0 0.085472 0 0.100223 0.113514 0 1.021272 0
|
| 64 |
+
H H15 1 0.01510467 0.94152384 0.34330866 1 0 0.105888 0 0.959667 0 0 0.115449 0 1.021107 0 0 0.118298 0 1.021563 0 0.085073 0 0.10061 0.113247 0 1.021418 0
|
| 65 |
+
H H16 1 0.95602873 0.05858601 0.84331041 1 0 0.106098 0 0.95995 0 0 0.115634 0 1.021508 0 0 0.118593 0 1.021823 0 0.085471 0 0.100267 0.113596 0 1.021292 0
|
| 66 |
+
H H17 1 0.98489869 0.05847625 0.65669231 1 0 0.1059 0 0.959704 0 0 0.115455 0 1.021156 0 0 0.118302 0 1.021611 0 0.08508 0 0.100626 0.113254 0 1.021468 0
|
| 67 |
+
H H18 1 0.10447658 0.14366137 0.20949150 1 0 0.086925 0 0.952523 0 0 0.095411 0 1.016015 0 0 0.097878 0 1.013112 0 0.1114 0 0.112054 0.093695 0 1.017996 0
|
| 68 |
+
H H19 1 0.75236062 0.14369990 0.29045772 1 0 0.086507 0 0.9521 0 0 0.094954 0 1.015914 0 0 0.097377 0 1.013072 0 0.117064 0 0.111909 0.093318 0 1.01752 0
|
| 69 |
+
H H20 1 0.89552440 0.85633871 0.79050909 1 0 0.08691 0 0.952519 0 0 0.095374 0 1.016041 0 0 0.097837 0 1.013142 0 0.111399 0 0.112043 0.093658 0 1.018021 0
|
| 70 |
+
H H21 1 0.24764097 0.85630135 0.70954334 1 0 0.086502 0 0.952098 0 0 0.094937 0 1.015933 0 0 0.097366 0 1.013073 0 0.117059 0 0.111902 0.093302 0 1.017537 0
|
| 71 |
+
H H22 1 0.79302994 0.78230633 0.02067397 1 0 0.076252 0 0.91662 0 0 0.094516 0 0.975937 0 0 0.09471 0 0.976126 0 0.064614 0 0.111666 0.094458 0 0.97571 0
|
| 72 |
+
H H23 1 0.42511943 0.78238223 0.47935160 1 0 0.076042 0 0.916876 0 0 0.093874 0 0.976479 0 0 0.094137 0 0.976651 0 0.070816 0 0.111254 0.093651 0 0.976338 0
|
| 73 |
+
H H24 1 0.20696865 0.21769376 0.97932626 1 0 0.076239 0 0.916594 0 0 0.094478 0 0.975938 0 0 0.09467 0 0.976128 0 0.064631 0 0.111642 0.094435 0 0.975695 0
|
| 74 |
+
H H25 1 0.57487855 0.21761669 0.52064815 1 0 0.076046 0 0.916865 0 0 0.093883 0 0.976478 0 0 0.094148 0 0.976651 0 0.070801 0 0.111257 0.093659 0 0.976337 0
|
| 75 |
+
H H26 1 0.90812858 0.87983407 0.04648027 1 0 0.109533 0 0.925847 0 0 0.127227 0 0.983819 0 0 0.128236 0 0.983133 0 0.137096 0 0.121659 0.126519 0 0.984341 0
|
| 76 |
+
H H27 1 0.21254882 0.87987261 0.45348866 1 0 0.109548 0 0.926701 0 0 0.127089 0 0.984438 0 0 0.128112 0 0.983791 0 0.138276 0 0.121578 0.126299 0 0.985041 0
|
| 77 |
+
H H28 1 0.09187062 0.12016718 0.95351929 1 0 0.109609 0 0.925882 0 0 0.127289 0 0.983853 0 0 0.128297 0 0.983166 0 0.137086 0 0.121679 0.126579 0 0.984378 0
|
| 78 |
+
H H29 1 0.78744977 0.12012748 0.54651100 1 0 0.109512 0 0.926734 0 0 0.127041 0 0.984502 0 0 0.128067 0 0.983851 0 0.138295 0 0.121538 0.126252 0 0.985104 0
|
| 79 |
+
H H30 1 0.81176309 0.75262915 0.22655741 1 0 0.106062 0 0.975503 0 0 0.111601 0 1.042235 0 0 0.113911 0 1.04388 0 0.081431 0 0.103112 0.109938 0 1.041223 0
|
| 80 |
+
H H31 1 0.43657857 0.75226015 0.27345285 1 0 0.105294 0 0.975872 0 0 0.110777 0 1.042772 0 0 0.113092 0 1.044414 0 0.124265 0 0.102899 0.109248 0 1.041544 0
|
| 81 |
+
H H32 1 0.18823611 0.24737210 0.77344272 1 0 0.106057 0 0.975469 0 0 0.111601 0 1.042196 0 0 0.113912 0 1.043841 0 0.081442 0 0.103112 0.109938 0 1.041184 0
|
| 82 |
+
H H33 1 0.56341824 0.24774110 0.72654690 1 0 0.105266 0 0.975919 0 0 0.110726 0 1.042847 0 0 0.11304 0 1.044489 0 0.124288 0 0.102886 0.109198 0 1.04162 0
|
| 83 |
+
H H34 1 0.45568989 0.51881875 0.21144530 1 0 0.074118 0 0.962248 0 0 0.078723 0 1.034956 0 0 0.080859 0 1.032789 0 0.079439 0 0.109871 0.077179 0 1.036474 0
|
| 84 |
+
H H35 1 0.02598634 0.51914454 0.28866678 1 0 0.074556 0 0.962075 0 0 0.079247 0 1.034563 0 0 0.081344 0 1.032485 0 0.079143 0 0.110221 0.077719 0 1.036031 0
|
| 85 |
+
H H36 1 0.54430695 0.48118484 0.78855379 1 0 0.074136 0 0.962223 0 0 0.078746 0 1.034936 0 0 0.08088 0 1.032771 0 0.079457 0 0.109882 0.077202 0 1.036453 0
|
| 86 |
+
H H37 1 0.97401166 0.48085671 0.71133401 1 0 0.07458 0 0.962073 0 0 0.079272 0 1.034559 0 0 0.081369 0 1.03248 0 0.079084 0 0.110231 0.077743 0 1.036027 0
|
| 87 |
+
H H38 1 0.31757278 0.32814097 0.07879380 1 0 0.074961 0 0.936412 0 0 0.081449 0 1.004689 0 0 0.083988 0 1.002031 0 0.090966 0 0.112833 0.079594 0 1.006591 0
|
| 88 |
+
H H39 1 0.35397565 0.32844574 0.42132486 1 0 0.075448 0 0.936501 0 0 0.081981 0 1.004659 0 0 0.084472 0 1.002068 0 0.072265 0 0.112956 0.079983 0 1.006625 0
|
| 89 |
+
H H40 1 0.68242639 0.67185794 0.92120642 1 0 0.074984 0 0.936432 0 0 0.081456 0 1.004717 0 0 0.083994 0 1.00206 0 0.090958 0 0.112844 0.0796 0 1.006624 0
|
| 90 |
+
H H41 1 0.64602355 0.67155551 0.57867470 1 0 0.075429 0 0.93652 0 0 0.081972 0 1.004661 0 0 0.084464 0 1.002071 0 0.072225 0 0.112963 0.079979 0 1.006628 0
|
| 91 |
+
H H42 1 0.11503000 0.55460185 0.00790712 1 0 0.10737 0 0.971648 0 0 0.11415 0 1.039367 0 0 0.116989 0 1.039128 0 0.073207 0 0.103567 0.11205 0 1.039891 0
|
| 92 |
+
H H43 1 0.33022244 0.55489494 0.49215708 1 0 0.107082 0 0.971515 0 0 0.11359 0 1.039774 0 0 0.116379 0 1.039588 0 0.07213 0 0.103358 0.111491 0 1.04022 0
|
| 93 |
+
H H44 1 0.88496978 0.44539824 0.99209301 1 0 0.107372 0 0.971648 0 0 0.114148 0 1.039374 0 0 0.116989 0 1.039132 0 0.073187 0 0.103562 0.112049 0 1.039897 0
|
| 94 |
+
H H45 1 0.66977734 0.44510514 0.50784192 1 0 0.10708 0 0.971508 0 0 0.113589 0 1.039772 0 0 0.116377 0 1.039584 0 0.072066 0 0.103354 0.111489 0 1.040218 0
|
| 95 |
+
C C46 1 0.51548929 0.91753571 0.13144737 1 0 0.417402 0 3.835058 0 0 0.389504 0 4.09165 0 0 0.409934 0 4.105796 0 0.960326 0 0.221609 0.375869 0 4.081762 0
|
| 96 |
+
C C47 1 0.56754068 0.91750652 0.36852333 1 0 0.416493 0 3.836862 0 0 0.387634 0 4.094981 0 0 0.408158 0 4.109079 0 0.982106 0 0.221266 0.374131 0 4.084897 0
|
| 97 |
+
C C48 1 0.48451049 0.08246437 0.86855275 1 0 0.41741 0 3.835087 0 0 0.389517 0 4.091675 0 0 0.409949 0 4.105821 0 0.960334 0 0.22162 0.375881 0 4.081791 0
|
| 98 |
+
C C49 1 0.43246027 0.08249123 0.63147793 1 0 0.416486 0 3.836777 0 0 0.387544 0 4.094928 0 0 0.408071 0 4.109023 0 0.971943 0 0.221243 0.374043 0 4.084842 0
|
| 99 |
+
C C50 1 0.49299873 0.79280164 0.10436175 1 0 -0.242702 0 3.696986 0 0 -0.256233 0 3.944698 0 0 -0.268224 0 3.963463 0 0.008424 0 -0.106024 -0.248553 0 3.932249 0
|
| 100 |
+
C C51 1 0.71471020 0.79287054 0.39565861 1 0 -0.241071 0 3.698767 0 0 -0.253802 0 3.947036 0 0 -0.265722 0 3.965815 0 -0.001895 0 -0.105607 -0.246524 0 3.934196 0
|
| 101 |
+
C C52 1 0.50700047 0.20719961 0.89563781 1 0 -0.242771 0 3.697046 0 0 -0.256322 0 3.944752 0 0 -0.268312 0 3.963516 0 0.008417 0 -0.106069 -0.248649 0 3.932303 0
|
| 102 |
+
C C53 1 0.28528836 0.20712721 0.60434114 1 0 -0.240999 0 3.698615 0 0 -0.253724 0 3.946883 0 0 -0.265643 0 3.965663 0 -0.001865 0 -0.105631 -0.246442 0 3.934031 0
|
| 103 |
+
C C54 1 0.32428412 0.80020021 0.11326750 1 0 0.034162 0 3.744675 0 0 0.014758 0 3.994749 0 0 0.02399 0 4.009568 0 -0.02362 0 -0.068371 0.009111 0 3.984195 0
|
| 104 |
+
C C55 1 0.87600432 0.80028429 0.38674890 1 0 0.033079 0 3.745358 0 0 0.013113 0 3.995326 0 0 0.022208 0 4.01025 0 -0.034966 0 -0.06832 0.007593 0 3.985456 0
|
| 105 |
+
C C56 1 0.67571508 0.19980104 0.88673206 1 0 0.034242 0 3.744624 0 0 0.014841 0 3.994707 0 0 0.024078 0 4.009514 0 -0.023648 0 -0.068357 0.009194 0 3.984156 0
|
| 106 |
+
C C57 1 0.12399363 0.19971229 0.61325094 1 0 0.033051 0 3.745433 0 0 0.013116 0 3.995354 0 0 0.022208 0 4.01028 0 -0.03516 0 -0.068306 0.007597 0 3.985486 0
|
| 107 |
+
C C58 1 0.17908678 0.92911582 0.14994688 1 0 -0.166659 0 3.765533 0 0 -0.182791 0 4.024944 0 0 -0.193001 0 4.046357 0 -0.037793 0 -0.110714 -0.176211 0 4.010305 0
|
| 108 |
+
C C59 1 0.89230779 0.92916136 0.35003145 1 0 -0.164836 0 3.763962 0 0 -0.180677 0 4.023151 0 0 -0.190804 0 4.044678 0 -0.006476 0 -0.110882 -0.17472 0 4.009466 0
|
| 109 |
+
C C60 1 0.82091303 0.07088660 0.85005315 1 0 -0.166806 0 3.765673 0 0 -0.182952 0 4.025074 0 0 -0.193157 0 4.046501 0 -0.037814 0 -0.110756 -0.176369 0 4.010428 0
|
| 110 |
+
C C61 1 0.10769196 0.07083638 0.64996990 1 0 -0.164837 0 3.764113 0 0 -0.180686 0 4.023298 0 0 -0.19081 0 4.044822 0 -0.00633 0 -0.110883 -0.174733 0 4.009616 0
|
| 111 |
+
C C62 1 0.21181081 0.04282435 0.17885283 1 0 0.139943 0 3.74569 0 0 0.107934 0 3.999484 0 0 0.118536 0 4.016613 0 0.43452 0 0.031406 0.101121 0 3.987423 0
|
| 112 |
+
C C63 1 0.74586967 0.04284303 0.32110235 1 0 0.140311 0 3.743956 0 0 0.108129 0 3.99821 0 0 0.118752 0 4.015335 0 0.418585 0 0.03197 0.101273 0 3.985782 0
|
| 113 |
+
C C64 1 0.78818959 0.95717690 0.82114776 1 0 0.140045 0 3.745724 0 0 0.108061 0 3.999525 0 0 0.118665 0 4.016647 0 0.434541 0 0.031428 0.101248 0 3.987467 0
|
| 114 |
+
C C65 1 0.25412772 0.95715705 0.67889796 1 0 0.140307 0 3.744046 0 0 0.108126 0 3.998307 0 0 0.11875 0 4.015434 0 0.418549 0 0.031946 0.101269 0 3.985879 0
|
| 115 |
+
C C66 1 0.82930217 0.81740749 0.07067675 1 0 -0.003215 0 3.688557 0 0 -0.06694 0 3.941294 0 0 -0.062488 0 3.951167 0 0.318676 0 -0.050434 -0.069817 0 3.934051 0
|
| 116 |
+
C C67 1 0.35383417 0.81745770 0.42932137 1 0 -0.002822 0 3.690796 0 0 -0.065063 0 3.942346 0 0 -0.060772 0 3.952534 0 0.330219 0 -0.049518 -0.067758 0 3.935019 0
|
| 117 |
+
C C68 1 0.17069642 0.18259260 0.92932348 1 0 -0.003316 0 3.688625 0 0 -0.066989 0 3.941321 0 0 -0.06254 0 3.951202 0 0.31866 0 -0.050414 -0.069876 0 3.93408 0
|
| 118 |
+
C C69 1 0.64616383 0.18254355 0.57067885 1 0 -0.002708 0 3.690814 0 0 -0.065024 0 3.942398 0 0 -0.060738 0 3.952597 0 0.330232 0 -0.049453 -0.067714 0 3.935063 0
|
| 119 |
+
C C70 1 0.94675277 0.67371809 0.11172924 1 0 0.132851 0 3.691902 0 0 0.148495 0 3.928532 0 0 0.153395 0 3.949864 0 -0.08378 0 0.015822 0.145299 0 3.913949 0
|
| 120 |
+
C C71 1 0.38011670 0.67368540 0.38830601 1 0 0.132906 0 3.692666 0 0 0.147233 0 3.930599 0 0 0.152152 0 3.95194 0 -0.002065 0 0.015313 0.144304 0 3.915646 0
|
| 121 |
+
C C72 1 0.05324701 0.32628199 0.88827089 1 0 0.132894 0 3.691874 0 0 0.148525 0 3.928512 0 0 0.153424 0 3.949842 0 -0.083772 0 0.015822 0.145326 0 3.913934 0
|
| 122 |
+
C C73 1 0.61988072 0.32631702 0.61169365 1 0 0.1329 0 3.69265 0 0 0.14723 0 3.930613 0 0 0.15215 0 3.951956 0 -0.00207 0 0.015317 0.144301 0 3.915659 0
|
| 123 |
+
C C74 1 0.92192087 0.66110690 0.19150069 1 0 -0.160631 0 3.701338 0 0 -0.175573 0 3.941833 0 0 -0.184113 0 3.964185 0 0.036663 0 -0.085773 -0.170054 0 3.926716 0
|
| 124 |
+
C C75 1 0.41785145 0.66083015 0.30855048 1 0 -0.159699 0 3.701662 0 0 -0.174215 0 3.942498 0 0 -0.182743 0 3.964797 0 -0.085012 0 -0.085325 -0.168986 0 3.927394 0
|
| 125 |
+
C C76 1 0.07807833 0.33889435 0.80849887 1 0 -0.160618 0 3.701308 0 0 -0.175564 0 3.941817 0 0 -0.184104 0 3.964168 0 0.036674 0 -0.085782 -0.170045 0 3.926701 0
|
| 126 |
+
C C77 1 0.58214775 0.33917110 0.69144908 1 0 -0.159636 0 3.701701 0 0 -0.174126 0 3.942544 0 0 -0.182652 0 3.964845 0 -0.085079 0 -0.085307 -0.1689 0 3.927443 0
|
| 127 |
+
C C78 1 0.04105058 0.53096520 0.22646249 1 0 0.143727 0 3.708899 0 0 0.114078 0 3.956231 0 0 0.122295 0 3.974918 0 0.536332 0 0.046098 0.108753 0 3.943375 0
|
| 128 |
+
C C79 1 0.42875494 0.53070130 0.27363697 1 0 0.144625 0 3.708009 0 0 0.114924 0 3.955091 0 0 0.123099 0 3.973792 0 0.537452 0 0.046585 0.109781 0 3.942445 0
|
| 129 |
+
C C80 1 0.95894801 0.46903489 0.77353773 1 0 0.143662 0 3.708942 0 0 0.114018 0 3.956267 0 0 0.122235 0 3.974955 0 0.536373 0 0.046075 0.108694 0 3.943412 0
|
| 130 |
+
C C81 1 0.57124187 0.46929995 0.72636278 1 0 0.144561 0 3.707948 0 0 0.114854 0 3.955055 0 0 0.123028 0 3.973759 0 0.537501 0 0.046548 0.109711 0 3.94241 0
|
| 131 |
+
C C82 1 0.20299202 0.42444497 0.10930019 1 0 0.14651 0 3.715161 0 0 0.112731 0 3.973503 0 0 0.121006 0 3.991395 0 0.444161 0 0.046055 0.107434 0 3.961364 0
|
| 132 |
+
C C83 1 0.37263804 0.42456641 0.39079344 1 0 0.145114 0 3.716485 0 0 0.111265 0 3.975074 0 0 0.11955 0 3.992905 0 0.417442 0 0.045568 0.106285 0 3.961965 0
|
| 133 |
+
C C84 1 0.79700538 0.57555512 0.89069957 1 0 0.146541 0 3.715149 0 0 0.112783 0 3.973478 0 0 0.121057 0 3.99137 0 0.443855 0 0.046057 0.107484 0 3.961338 0
|
| 134 |
+
C C85 1 0.62736116 0.57543484 0.60920499 1 0 0.145161 0 3.716518 0 0 0.111326 0 3.975108 0 0 0.11961 0 3.99294 0 0.417432 0 0.045565 0.10634 0 3.962004 0
|
| 135 |
+
C C86 1 0.09016057 0.55090140 0.07021918 1 0 -0.165547 0 3.699511 0 0 -0.18379 0 3.95059 0 0 -0.192373 0 3.972194 0 0.028294 0 -0.085674 -0.178382 0 3.936432 0
|
| 136 |
+
C C87 1 0.35909184 0.55106137 0.42984518 1 0 -0.164754 0 3.698899 0 0 -0.182644 0 3.950465 0 0 -0.191101 0 3.971854 0 0.061547 0 -0.084899 -0.176954 0 3.935909 0
|
| 137 |
+
C C88 1 0.90983921 0.44909869 0.92978095 1 0 -0.165596 0 3.699472 0 0 -0.183834 0 3.950547 0 0 -0.192416 0 3.972148 0 0.028614 0 -0.085683 -0.178425 0 3.936389 0
|
| 138 |
+
C C89 1 0.64090795 0.44893871 0.57015382 1 0 -0.164744 0 3.698891 0 0 -0.182636 0 3.95046 0 0 -0.19109 0 3.971849 0 0.061534 0 -0.084881 -0.176945 0 3.935904 0
|
| 139 |
+
N N90 1 0.37564618 0.03726608 0.17167823 1 0 -0.466276 0 3.200858 0 0 -0.385982 0 3.468808 0 0 -0.410888 0 3.484261 0 -1.258729 0 -0.352468 -0.368849 0 3.457488 0
|
| 140 |
+
N N91 1 0.58762348 0.03722054 0.32826519 1 0 -0.466649 0 3.199919 0 0 -0.385869 0 3.468149 0 0 -0.41082 0 3.48356 0 -1.279681 0 -0.352909 -0.368602 0 3.456313 0
|
| 141 |
+
N N92 1 0.62435480 0.96273400 0.82832180 1 0 -0.466347 0 3.200934 0 0 -0.386056 0 3.468881 0 0 -0.410961 0 3.484332 0 -1.258716 0 -0.352494 -0.36892 0 3.457557 0
|
| 142 |
+
N N93 1 0.41237153 0.96277954 0.67173645 1 0 -0.466609 0 3.199912 0 0 -0.385833 0 3.468183 0 0 -0.410785 0 3.483593 0 -1.279716 0 -0.352908 -0.368567 0 3.456349 0
|
| 143 |
+
N N94 1 0.67349698 0.92547259 0.11852149 1 0 -0.424365 0 3.369618 0 0 -0.366168 0 3.618054 0 0 -0.38641 0 3.628968 0 -1.270477 0 -0.438166 -0.35204 0 3.609938 0
|
| 144 |
+
N N95 1 0.40159853 0.92544573 0.38145118 1 0 -0.42333 0 3.37056 0 0 -0.365493 0 3.618518 0 0 -0.385847 0 3.629638 0 -1.287252 0 -0.438209 -0.351795 0 3.611131 0
|
| 145 |
+
N N96 1 0.32650280 0.07452750 0.88147920 1 0 -0.424326 0 3.369593 0 0 -0.36615 0 3.618057 0 0 -0.386394 0 3.628973 0 -1.270464 0 -0.438169 -0.352024 0 3.609945 0
|
| 146 |
+
N N97 1 0.59840186 0.07455552 0.61854942 1 0 -0.42339 0 3.370578 0 0 -0.365371 0 3.618437 0 0 -0.385724 0 3.629559 0 -1.277019 0 -0.438161 -0.351676 0 3.611048 0
|
| 147 |
+
N N98 1 0.18027999 0.41472851 0.18624666 1 0 -0.35189 0 3.281888 0 0 -0.271696 0 3.54615 0 0 -0.29381 0 3.567172 0 -1.224054 0 -0.338748 -0.256622 0 3.531517 0
|
| 148 |
+
N N99 1 0.40536477 0.41465961 0.31385742 1 0 -0.352524 0 3.283086 0 0 -0.272192 0 3.547619 0 0 -0.294268 0 3.568627 0 -1.218669 0 -0.338882 -0.257266 0 3.532159 0
|
| 149 |
+
N N100 1 0.81971918 0.58527041 0.81375357 1 0 -0.351895 0 3.281938 0 0 -0.2717 0 3.546183 0 0 -0.29381 0 3.567202 0 -1.224095 0 -0.338748 -0.256626 0 3.531551 0
|
| 150 |
+
N N101 1 0.59463262 0.58534047 0.68614121 1 0 -0.352526 0 3.283044 0 0 -0.272233 0 3.547631 0 0 -0.294307 0 3.568636 0 -1.21861 0 -0.338877 -0.257307 0 3.532172 0
|
| 151 |
+
Cl Cl102 1 0.73321595 0.28936972 0.10222648 1 0 1.382006 0 6.192934 0 0 1.316117 0 6.762845 0 0 1.368692 0 6.73932 0 3.007078 0 0.728945 1.279966 0 6.777927 0
|
| 152 |
+
Cl Cl103 1 0.97761569 0.28933235 0.39775604 1 0 1.382059 0 6.190835 0 0 1.31656 0 6.760565 0 0 1.369213 0 6.736835 0 3.030903 0 0.729049 1.280282 0 6.775387 0
|
| 153 |
+
Cl Cl104 1 0.26678978 0.71062803 0.89777553 1 0 1.38238 0 6.192436 0 0 1.316481 0 6.762327 0 0 1.369078 0 6.738759 0 3.007293 0 0.729158 1.280333 0 6.777415 0
|
| 154 |
+
Cl Cl105 1 0.02238529 0.71066773 0.60224399 1 0 1.382127 0 6.190766 0 0 1.316646 0 6.760481 0 0 1.369297 0 6.736761 0 3.030926 0 0.729104 1.280369 0 6.775305 0
|
| 155 |
+
O O106 1 0.66579919 0.21059646 0.16713856 1 0 -0.621579 0 1.93479 0 0 -0.573661 0 2.205569 0 0 -0.591136 0 2.187673 0 -0.949813 0 -0.335187 -0.561672 0 2.217892 0
|
| 156 |
+
O O107 1 0.12383715 0.21068637 0.33283988 1 0 -0.62138 0 1.933598 0 0 -0.573975 0 2.204298 0 0 -0.591496 0 2.186361 0 -0.954375 0 -0.335102 -0.561684 0 2.216603 0
|
| 157 |
+
O O108 1 0.33420771 0.78939896 0.83286288 1 0 -0.621759 0 1.934904 0 0 -0.573684 0 2.205541 0 0 -0.591167 0 2.187639 0 -0.949775 0 -0.335186 -0.561703 0 2.217866 0
|
| 158 |
+
O O109 1 0.87616144 0.78931371 0.66716035 1 0 -0.621396 0 1.933526 0 0 -0.573998 0 2.204227 0 0 -0.591513 0 2.18629 0 -0.95437 0 -0.335114 -0.561708 0 2.216533 0
|
| 159 |
+
O O110 1 0.58211407 0.41580396 0.07354758 1 0 -0.520923 0 1.858563 0 0 -0.493139 0 2.104428 0 0 -0.509853 0 2.093372 0 -0.975772 0 -0.29873 -0.481517 0 2.111598 0
|
| 160 |
+
O O111 1 0.00227399 0.41571288 0.42651017 1 0 -0.521191 0 1.858311 0 0 -0.493622 0 2.10384 0 0 -0.510281 0 2.092746 0 -0.984242 0 -0.299421 -0.481915 0 2.1112 0
|
| 161 |
+
O O112 1 0.41788930 0.58419612 0.92645622 1 0 -0.521035 0 1.858419 0 0 -0.49328 0 2.10431 0 0 -0.509987 0 2.093222 0 -0.975912 0 -0.298816 -0.481659 0 2.111481 0
|
| 162 |
+
O O113 1 0.99772996 0.58428603 0.57349024 1 0 -0.521212 0 1.858362 0 0 -0.493646 0 2.103892 0 0 -0.510306 0 2.092805 0 -0.984242 0 -0.299439 -0.481939 0 2.111253 0
|
| 163 |
+
O O114 1 0.84186067 0.34918299 0.13096082 1 0 -0.51173 0 1.840323 0 0 -0.488934 0 2.078958 0 0 -0.505358 0 2.069269 0 -0.985258 0 -0.302816 -0.477475 0 2.08519 0
|
| 164 |
+
O O115 1 0.80917759 0.34920868 0.36900123 1 0 -0.51207 0 1.839905 0 0 -0.489211 0 2.078508 0 0 -0.505678 0 2.068765 0 -0.995936 0 -0.302885 -0.477514 0 2.084177 0
|
| 165 |
+
O O116 1 0.15814801 0.65081126 0.86904053 1 0 -0.511804 0 1.840106 0 0 -0.489073 0 2.078806 0 0 -0.505502 0 2.069106 0 -0.985176 0 -0.302906 -0.477614 0 2.08504 0
|
| 166 |
+
O O117 1 0.19082400 0.65079257 0.63099984 1 0 -0.512098 0 1.839866 0 0 -0.48926 0 2.078475 0 0 -0.505732 0 2.068736 0 -0.995942 0 -0.302912 -0.477563 0 2.084143 0
|
| 167 |
+
O O118 1 0.83755955 0.17203773 0.04332018 1 0 -0.521144 0 1.868474 0 0 -0.492257 0 2.111347 0 0 -0.508601 0 2.100562 0 -0.992656 0 -0.297948 -0.480985 0 2.118276 0
|
| 168 |
+
O O119 1 0.99058498 0.17190461 0.45661231 1 0 -0.52147 0 1.867729 0 0 -0.492664 0 2.110288 0 0 -0.508856 0 2.099256 0 -0.992168 0 -0.297616 -0.481039 0 2.117463 0
|
| 169 |
+
O O120 1 0.16244321 0.82796119 0.95667976 1 0 -0.521247 0 1.868439 0 0 -0.492337 0 2.111276 0 0 -0.508687 0 2.100484 0 -0.99283 0 -0.297986 -0.481064 0 2.118204 0
|
| 170 |
+
O O121 1 0.00941481 0.82809548 0.54338726 1 0 -0.521475 0 1.867719 0 0 -0.492665 0 2.110258 0 0 -0.508857 0 2.099229 0 -0.992173 0 -0.297611 -0.481042 0 2.117433 0
|
qmof_database/relaxed_structures/qmof-6f4c103.cif
ADDED
|
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CoH5(C2O)3
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.96728111
|
| 5 |
+
_cell_length_b 15.12594354
|
| 6 |
+
_cell_length_c 15.11460945
|
| 7 |
+
_cell_angle_alpha 117.68119983
|
| 8 |
+
_cell_angle_beta 98.84492227
|
| 9 |
+
_cell_angle_gamma 98.83285418
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CoH5(C2O)3
|
| 12 |
+
_chemical_formula_sum 'Co6 H30 C36 O18'
|
| 13 |
+
_cell_volume 1346.93403486
|
| 14 |
+
_cell_formula_units_Z 6
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Co Co0 1 0.87832304 0.67680706 0.41135956 1 1.251628 2.55376 0.626879 0.938998 2.770898 2.417239 2.539
|
| 35 |
+
Co Co1 1 0.46683343 0.58887659 0.26543532 1 1.254823 2.553674 0.626639 0.937514 2.773291 2.417442 2.539
|
| 36 |
+
Co Co2 1 0.20163318 0.73461884 0.32356019 1 1.251203 2.55519 0.627026 0.938322 2.773351 2.418728 2.54
|
| 37 |
+
Co Co3 1 0.12166571 0.32316064 0.58858258 1 1.251672 2.5535 0.626823 0.938748 2.77074 2.417327 2.539
|
| 38 |
+
Co Co4 1 0.53316203 0.41110426 0.73454846 1 1.255045 2.553786 0.62671 0.937683 2.773401 2.417507 2.539
|
| 39 |
+
Co Co5 1 0.79836858 0.26535428 0.67641846 1 1.251115 2.555229 0.626941 0.93827 2.773342 2.419024 2.54
|
| 40 |
+
H H6 1 0.63274681 0.44796750 0.97516752 1 0.103627 0.00106 0.11131 0.138886 0.000357 1.004608 0.0
|
| 41 |
+
H H7 1 0.65742534 0.02469270 0.47257801 1 0.129369 0.001019 0.110915 0.138703 0.000355 1.004243 0.0
|
| 42 |
+
H H8 1 0.18467791 0.52720897 0.55198418 1 0.109925 0.00104 0.111032 0.137855 0.000353 1.005028 0.0
|
| 43 |
+
H H9 1 0.36726099 0.55200330 0.02479394 1 0.103983 0.00106 0.111355 0.139043 0.000358 1.004541 0.0
|
| 44 |
+
H H10 1 0.34257638 0.97528584 0.52744550 1 0.129501 0.001018 0.110978 0.138819 0.000355 1.004064 0.0
|
| 45 |
+
H H11 1 0.81534714 0.47282210 0.44805547 1 0.109896 0.001039 0.110941 0.137796 0.000353 1.005007 0.0
|
| 46 |
+
H H12 1 0.46971707 0.37520390 0.17109999 1 0.074483 -0.000415 0.104981 0.147543 -0.000783 0.983492 0.0
|
| 47 |
+
H H13 1 0.29898351 0.82915402 0.20408904 1 0.067538 -0.000392 0.104468 0.146612 -0.000771 0.984378 0.0
|
| 48 |
+
H H14 1 0.09544141 0.79602158 0.62527924 1 0.090252 -0.000406 0.105272 0.147463 -0.00078 0.983606 0.0
|
| 49 |
+
H H15 1 0.53024084 0.62477462 0.82886090 1 0.074939 -0.000415 0.104892 0.147458 -0.000783 0.983363 0.0
|
| 50 |
+
H H16 1 0.70102797 0.17080365 0.79588906 1 0.068587 -0.000391 0.104537 0.146669 -0.00077 0.984285 0.0
|
| 51 |
+
H H17 1 0.90453438 0.20407127 0.37471424 1 0.09039 -0.000409 0.105263 0.147238 -0.000783 0.983465 0.0
|
| 52 |
+
H H18 1 0.31071318 0.39738387 0.07674271 1 0.106923 -0.00033 0.099499 0.139185 -0.000832 1.02081 0.0
|
| 53 |
+
H H19 1 0.23379178 0.92331752 0.32052518 1 0.097756 -0.000336 0.099836 0.140235 -0.000826 1.020436 0.0
|
| 54 |
+
H H20 1 0.91387835 0.67962937 0.60298560 1 0.10577 -0.000331 0.09969 0.13974 -0.000832 1.020254 0.0
|
| 55 |
+
H H21 1 0.68923159 0.60261474 0.92324248 1 0.106869 -0.000329 0.099543 0.139317 -0.000832 1.020754 0.0
|
| 56 |
+
H H22 1 0.76626715 0.07664788 0.67946248 1 0.097042 -0.000335 0.099808 0.140082 -0.000825 1.020462 0.0
|
| 57 |
+
H H23 1 0.08623793 0.32044495 0.39704616 1 0.10484 -0.000333 0.09968 0.139564 -0.000834 1.020349 0.0
|
| 58 |
+
H H24 1 0.22784048 0.41621670 0.27983621 1 0.084717 -0.000147 0.096476 0.135091 -0.000559 1.031225 0.0
|
| 59 |
+
H H25 1 0.94832758 0.72043415 0.13595088 1 0.074149 -0.000117 0.09643 0.134386 -0.000544 1.030588 0.0
|
| 60 |
+
H H26 1 0.81275566 0.86395738 0.58433695 1 0.069318 -0.000141 0.096316 0.134352 -0.000561 1.030367 0.0
|
| 61 |
+
H H27 1 0.77223149 0.58383290 0.72018559 1 0.084317 -0.000146 0.096444 0.135029 -0.000559 1.031221 0.0
|
| 62 |
+
H H28 1 0.05164635 0.27955596 0.86403174 1 0.074549 -0.000116 0.096411 0.13438 -0.000543 1.030593 0.0
|
| 63 |
+
H H29 1 0.18706873 0.13607601 0.41571485 1 0.069947 -0.000146 0.096444 0.134548 -0.000563 1.030365 0.0
|
| 64 |
+
H H30 1 0.06977814 0.44103736 0.18755055 1 0.087068 -0.000206 0.098953 0.143866 -0.000617 1.022501 0.0
|
| 65 |
+
H H31 1 0.88214258 0.81253612 0.25293120 1 0.080821 -0.000187 0.098034 0.141524 -0.000608 1.023034 0.0
|
| 66 |
+
H H32 1 0.62964450 0.74698068 0.55943407 1 0.106123 -0.000222 0.098582 0.142973 -0.000615 1.02272 0.0
|
| 67 |
+
H H33 1 0.93028069 0.55903233 0.81249355 1 0.087174 -0.000204 0.09899 0.143725 -0.000617 1.022442 0.0
|
| 68 |
+
H H34 1 0.11788955 0.18746868 0.74706762 1 0.081167 -0.000187 0.097957 0.141466 -0.000608 1.023316 0.0
|
| 69 |
+
H H35 1 0.37030520 0.25302414 0.44065492 1 0.106687 -0.000225 0.098704 0.143072 -0.000617 1.022672 0.0
|
| 70 |
+
C C36 1 0.12976510 0.56532448 0.10108935 1 0.590187 0.013573 0.077625 0.303485 0.007981 4.091451 0.007
|
| 71 |
+
C C37 1 0.02878565 0.89897558 0.46417792 1 0.574534 0.013798 0.078224 0.30495 0.008067 4.087513 0.007
|
| 72 |
+
C C38 1 0.56482216 0.53603861 0.43492776 1 0.60962 0.013391 0.077951 0.303478 0.007931 4.089842 0.007
|
| 73 |
+
C C39 1 0.87024027 0.43465018 0.89887307 1 0.588199 0.013572 0.077765 0.303628 0.007973 4.091316 0.007
|
| 74 |
+
C C40 1 0.97119527 0.10100218 0.53582524 1 0.575606 0.013784 0.078022 0.304603 0.008063 4.087771 0.007
|
| 75 |
+
C C41 1 0.43518136 0.46397855 0.56509332 1 0.609569 0.0134 0.077858 0.303608 0.007936 4.089709 0.007
|
| 76 |
+
C C42 1 0.91787332 0.53483089 0.08694060 1 -0.049575 0.022797 -0.031182 -0.155634 0.011673 3.98607 0.016
|
| 77 |
+
C C43 1 0.83095754 0.91306376 0.44778646 1 -0.067298 0.02316 -0.030814 -0.154282 0.011829 3.984867 0.016
|
| 78 |
+
C C44 1 0.38334088 0.55230793 0.46537898 1 -0.062231 0.022883 -0.030877 -0.153934 0.011709 3.985763 0.016
|
| 79 |
+
C C45 1 0.08212384 0.46513604 0.91302294 1 -0.05006 0.02281 -0.030905 -0.154931 0.011679 3.984665 0.016
|
| 80 |
+
C C46 1 0.16902706 0.08691555 0.55221901 1 -0.067451 0.023171 -0.030663 -0.154194 0.011834 3.98422 0.016
|
| 81 |
+
C C47 1 0.61666546 0.44770614 0.53464351 1 -0.061339 0.022864 -0.030914 -0.1541 0.011701 3.9858 0.016
|
| 82 |
+
C C48 1 0.79458822 0.47090795 0.98658523 1 -0.033789 0.024025 -0.09696 -0.197532 0.012514 3.941404 0.015
|
| 83 |
+
C C49 1 0.80788721 0.01333445 0.48425255 1 -0.024268 0.024014 -0.097181 -0.198709 0.012547 3.94079 0.015
|
| 84 |
+
C C50 1 0.32353130 0.51560680 0.52901959 1 -0.036741 0.023956 -0.096939 -0.196972 0.012483 3.941488 0.015
|
| 85 |
+
C C51 1 0.20541997 0.52906362 0.01337991 1 -0.033426 0.024028 -0.097204 -0.198073 0.012515 3.941378 0.015
|
| 86 |
+
C C52 1 0.19211022 0.98664718 0.51576548 1 -0.024123 0.023998 -0.097388 -0.198937 0.01254 3.940026 0.015
|
| 87 |
+
C C53 1 0.67648000 0.48441422 0.47101045 1 -0.037266 0.023955 -0.096865 -0.196832 0.012483 3.941264 0.015
|
| 88 |
+
C C54 1 0.82122066 0.56656407 0.17466387 1 1.516556 0.001113 0.22221 0.608484 -0.001499 4.119679 0.0
|
| 89 |
+
C C55 1 0.64666714 0.82538837 0.39178171 1 1.539356 0.001252 0.221586 0.607185 -0.001248 4.126355 0.0
|
| 90 |
+
C C56 1 0.25505235 0.60833436 0.43372266 1 1.524657 0.001357 0.221421 0.60591 -0.001276 4.123764 0.0
|
| 91 |
+
C C57 1 0.17878083 0.43341446 0.82530007 1 1.515985 0.001131 0.2221 0.60814 -0.001489 4.11979 0.0
|
| 92 |
+
C C58 1 0.35332248 0.17458939 0.60821611 1 1.538738 0.001249 0.221581 0.607189 -0.00125 4.125918 0.0
|
| 93 |
+
C C59 1 0.74494912 0.39167585 0.56628843 1 1.524442 0.001367 0.221535 0.605973 -0.001268 4.123969 0.0
|
| 94 |
+
C C60 1 0.33715476 0.39844820 0.15023147 1 -0.12671 0.000951 -0.179103 -0.251156 -0.002972 3.952775 0.002
|
| 95 |
+
C C61 1 0.18707019 0.84996291 0.24804669 1 -0.074235 0.001005 -0.178901 -0.251934 -0.002765 3.953262 0.003
|
| 96 |
+
C C62 1 0.93955140 0.75205264 0.60202825 1 -0.152858 0.001439 -0.179005 -0.251598 -0.002686 3.953021 0.003
|
| 97 |
+
C C63 1 0.66282747 0.60155273 0.84975345 1 -0.125814 0.000916 -0.178969 -0.251236 -0.003 3.952879 0.002
|
| 98 |
+
C C64 1 0.81296093 0.15000789 0.75193757 1 -0.073748 0.001011 -0.178957 -0.251871 -0.002752 3.952865 0.003
|
| 99 |
+
C C65 1 0.06045044 0.24801937 0.39800235 1 -0.152816 0.00146 -0.17885 -0.250924 -0.00268 3.952136 0.003
|
| 100 |
+
C C66 1 0.20679865 0.42177540 0.20981839 1 -0.190585 0.025137 -0.182626 -0.262853 0.012564 3.924931 0.018
|
| 101 |
+
C C67 1 0.99716514 0.79039698 0.21153949 1 -0.209011 0.025659 -0.181405 -0.258514 0.012796 3.923483 0.018
|
| 102 |
+
C C68 1 0.78606416 0.78839647 0.57872801 1 -0.183095 0.024744 -0.18257 -0.261209 0.012437 3.924836 0.018
|
| 103 |
+
C C69 1 0.79323403 0.57827111 0.79020384 1 -0.191586 0.025226 -0.18267 -0.26258 0.012612 3.924885 0.018
|
| 104 |
+
C C70 1 0.00285965 0.20959313 0.78845066 1 -0.210535 0.025663 -0.181286 -0.258449 0.012793 3.923494 0.018
|
| 105 |
+
C C71 1 0.21385806 0.21164079 0.42133907 1 -0.183803 0.024598 -0.18309 -0.261952 0.012357 3.924711 0.017
|
| 106 |
+
O O72 1 0.26114198 0.62771849 0.19376132 1 -1.136227 0.179463 -0.344823 -0.576182 0.096298 2.605512 0.157
|
| 107 |
+
O O73 1 0.06745000 0.80635252 0.43381546 1 -1.134821 0.180305 -0.344974 -0.577175 0.096776 2.608217 0.158
|
| 108 |
+
O O74 1 0.63387046 0.56646652 0.37266262 1 -1.134436 0.179258 -0.345538 -0.577034 0.096239 2.605698 0.157
|
| 109 |
+
O O75 1 0.73886434 0.37226390 0.80620277 1 -1.135426 0.179461 -0.345035 -0.576466 0.096305 2.606099 0.157
|
| 110 |
+
O O76 1 0.93254839 0.19362833 0.56617448 1 -1.135232 0.180358 -0.344901 -0.576899 0.096792 2.607915 0.158
|
| 111 |
+
O O77 1 0.36613859 0.43354137 0.62735322 1 -1.134581 0.179271 -0.345468 -0.576982 0.09624 2.605598 0.157
|
| 112 |
+
O O78 1 0.93729227 0.61180802 0.26698826 1 -1.154138 0.10335 -0.310595 -0.587034 0.054383 2.583192 0.093
|
| 113 |
+
O O79 1 0.67050718 0.73314968 0.34482685 1 -1.164174 0.103382 -0.310297 -0.585651 0.054366 2.584004 0.092
|
| 114 |
+
O O80 1 0.32589244 0.65538448 0.38847503 1 -1.153863 0.103948 -0.311183 -0.585878 0.05452 2.583554 0.093
|
| 115 |
+
O O81 1 0.06271121 0.38815119 0.73297544 1 -1.154269 0.103341 -0.310547 -0.586818 0.054374 2.58325 0.093
|
| 116 |
+
O O82 1 0.32949291 0.26682885 0.65515023 1 -1.163662 0.103402 -0.310313 -0.585564 0.054378 2.583745 0.092
|
| 117 |
+
O O83 1 0.67408877 0.34459405 0.61150270 1 -1.153772 0.103921 -0.311213 -0.585929 0.054512 2.583416 0.093
|
| 118 |
+
O O84 1 0.63124451 0.54578790 0.15545636 1 -1.125251 0.074564 -0.292124 -0.524082 0.038355 2.355545 0.065
|
| 119 |
+
O O85 1 0.47585989 0.84456021 0.39018812 1 -1.14116 0.074557 -0.292483 -0.524956 0.038438 2.358308 0.065
|
| 120 |
+
O O86 1 0.08583494 0.60989755 0.45445428 1 -1.145785 0.074449 -0.291581 -0.524261 0.038296 2.356266 0.065
|
| 121 |
+
O O87 1 0.36876247 0.45420453 0.84451311 1 -1.125437 0.074586 -0.292166 -0.524236 0.038374 2.35586 0.065
|
| 122 |
+
O O88 1 0.52413528 0.15541987 0.60982043 1 -1.140576 0.074547 -0.29246 -0.525022 0.038438 2.358476 0.065
|
| 123 |
+
O O89 1 0.91417398 0.39013043 0.54556825 1 -1.145492 0.074467 -0.291616 -0.52421 0.038303 2.356432 0.065
|
qmof_database/relaxed_structures/qmof-7311839.cif
ADDED
|
@@ -0,0 +1,89 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_AgH2C12(BrN2)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.54449140
|
| 5 |
+
_cell_length_b 7.75090854
|
| 6 |
+
_cell_length_c 11.84236004
|
| 7 |
+
_cell_angle_alpha 82.75537887
|
| 8 |
+
_cell_angle_beta 70.48957218
|
| 9 |
+
_cell_angle_gamma 65.18508052
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural AgH2C12(BrN2)2
|
| 12 |
+
_chemical_formula_sum 'Ag2 H4 C24 Br4 N8'
|
| 13 |
+
_cell_volume 592.39019937
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
Ag Ag0 1 0.30135512 0.98420382 0.48195675 1 0 0.668565 0 1.609104 0 0 0.560156 0 2.106926 0 0 0.574362 0 2.060279 0 0 0.556788 0.553306 0 2.138952 0
|
| 49 |
+
Ag Ag1 1 0.69867385 0.01577727 0.51802817 1 0 0.668579 0 1.609037 0 0 0.560176 0 2.106834 0 0 0.574378 0 2.060199 0 0 0.556769 0.553325 0 2.13886 0
|
| 50 |
+
H H2 1 0.21994014 0.81375883 0.12175182 1 0 0.104693 0 0.987751 0 0 0.112408 0 1.057018 0 0 0.116398 0 1.054128 0 0 0.092343 0.109487 0 1.059362 0
|
| 51 |
+
H H3 1 0.78003345 0.18627043 0.87824497 1 0 0.104709 0 0.987814 0 0 0.112342 0 1.057165 0 0 0.116369 0 1.054239 0 0 0.092336 0.109423 0 1.059505 0
|
| 52 |
+
H H4 1 0.27818410 0.25060205 0.93402132 1 0 0.107271 0 0.980376 0 0 0.114581 0 1.049247 0 0 0.11857 0 1.046442 0 0 0.094237 0.11163 0 1.051421 0
|
| 53 |
+
H H5 1 0.72181639 0.74939332 0.06598481 1 0 0.107296 0 0.980394 0 0 0.114573 0 1.049264 0 0 0.118578 0 1.046445 0 0 0.094244 0.111621 0 1.051432 0
|
| 54 |
+
C C6 1 0.22507043 0.53069706 0.15481113 1 0 0.071989 0 3.787609 0 0 0.070888 0 4.032454 0 0 0.07461 0 4.055923 0 0 -0.001933 0.069221 0 4.016756 0
|
| 55 |
+
C C7 1 0.77491322 0.46930814 0.84519490 1 0 0.072126 0 3.787478 0 0 0.070982 0 4.032339 0 0 0.074708 0 4.055819 0 0 -0.002 0.069303 0 4.016657 0
|
| 56 |
+
C C8 1 0.20615160 0.54088615 0.27882473 1 0 -0.130989 0 3.866729 0 0 -0.112382 0 4.105311 0 0 -0.121088 0 4.125581 0 0 -0.014352 -0.10842 0 4.093245 0
|
| 57 |
+
C C9 1 0.79385956 0.45910783 0.72117610 1 0 -0.131166 0 3.866828 0 0 -0.112646 0 4.105495 0 0 -0.121362 0 4.125767 0 0 -0.014412 -0.108673 0 4.093414 0
|
| 58 |
+
C C10 1 0.23691064 0.37443397 0.09567005 1 0 0.03987 0 3.688998 0 0 0.049343 0 3.963097 0 0 0.051535 0 3.983367 0 0 -0.022042 0.047011 0 3.949508 0
|
| 59 |
+
C C11 1 0.76307592 0.62557124 0.90433373 1 0 0.039817 0 3.688968 0 0 0.049307 0 3.96303 0 0 0.051495 0 3.983302 0 0 -0.022044 0.046974 0 3.949448 0
|
| 60 |
+
C C12 1 0.23358536 0.68860774 0.08100886 1 0 -0.151733 0 3.740539 0 0 -0.179772 0 3.996184 0 0 -0.18255 0 4.016405 0 0 -0.102017 -0.178138 0 3.982651 0
|
| 61 |
+
C C13 1 0.76637919 0.31140876 0.91900078 1 0 -0.151758 0 3.74043 0 0 -0.179677 0 3.99604 0 0 -0.182491 0 4.016237 0 0 -0.101937 -0.178043 0 3.98252 0
|
| 62 |
+
C C14 1 0.26822548 0.37435368 0.97440475 1 0 -0.143754 0 3.714875 0 0 -0.171023 0 3.970421 0 0 -0.173254 0 3.989288 0 0 -0.099438 -0.168702 0 3.957667 0
|
| 63 |
+
C C15 1 0.73176801 0.62564871 0.02559710 1 0 -0.14376 0 3.714789 0 0 -0.17094 0 3.970339 0 0 -0.17319 0 3.989203 0 0 -0.099437 -0.168616 0 3.957574 0
|
| 64 |
+
C C16 1 0.28416150 0.52969018 0.89990269 1 0 0.072234 0 3.810434 0 0 0.070777 0 4.055688 0 0 0.074189 0 4.079499 0 0 -0.004494 0.067432 0 4.039828 0
|
| 65 |
+
C C17 1 0.71582836 0.47031077 0.10010080 1 0 0.07221 0 3.810511 0 0 0.070654 0 4.055916 0 0 0.074067 0 4.079734 0 0 -0.004535 0.067311 0 4.040055 0
|
| 66 |
+
C C18 1 0.25929467 0.69032660 0.96014151 1 0 0.03597 0 3.697647 0 0 0.045816 0 3.971546 0 0 0.047431 0 3.993121 0 0 -0.021776 0.044873 0 3.957281 0
|
| 67 |
+
C C19 1 0.74066873 0.30967990 0.03986827 1 0 0.036078 0 3.697489 0 0 0.045853 0 3.971514 0 0 0.047462 0 3.993103 0 0 -0.021762 0.044901 0 3.957261 0
|
| 68 |
+
C C20 1 0.32107440 0.51307416 0.77414355 1 0 -0.141711 0 3.892568 0 0 -0.12264 0 4.12978 0 0 -0.130286 0 4.14884 0 0 -0.016425 -0.115692 0 4.115549 0
|
| 69 |
+
C C21 1 0.67892047 0.48692537 0.22585656 1 0 -0.141637 0 3.892544 0 0 -0.122534 0 4.129737 0 0 -0.13018 0 4.148787 0 0 -0.016395 -0.115584 0 4.115503 0
|
| 70 |
+
C C22 1 0.32022287 0.65487418 0.68720669 1 0 0.29327 0 3.857465 0 0 0.272408 0 4.126601 0 0 0.285036 0 4.145574 0 0 0.181669 0.264065 0 4.112728 0
|
| 71 |
+
C C23 1 0.67978588 0.34511107 0.31278343 1 0 0.293475 0 3.857436 0 0 0.272602 0 4.12656 0 0 0.285233 0 4.14553 0 0 0.181805 0.264257 0 4.112689 0
|
| 72 |
+
C C24 1 0.17584286 0.71150587 0.32770124 1 0 0.300877 0 3.787311 0 0 0.283984 0 4.052155 0 0 0.29413 0 4.07234 0 0 0.184972 0.27766 0 4.039354 0
|
| 73 |
+
C C25 1 0.82418893 0.28849093 0.67228278 1 0 0.300794 0 3.787416 0 0 0.283916 0 4.052243 0 0 0.294065 0 4.07243 0 0 0.184864 0.277593 0 4.039432 0
|
| 74 |
+
C C26 1 0.35058295 0.34191975 0.72667088 1 0 0.305678 0 3.778762 0 0 0.290062 0 4.040612 0 0 0.299917 0 4.061169 0 0 0.183146 0.283379 0 4.026242 0
|
| 75 |
+
C C27 1 0.64941846 0.65807415 0.27333095 1 0 0.305708 0 3.778815 0 0 0.290089 0 4.040632 0 0 0.299939 0 4.061209 0 0 0.183203 0.283407 0 4.026245 0
|
| 76 |
+
C C28 1 0.21585048 0.39208785 0.36077626 1 0 0.311991 0 3.812008 0 0 0.290529 0 4.077756 0 0 0.3041 0 4.096439 0 0 0.187249 0.281795 0 4.065839 0
|
| 77 |
+
C C29 1 0.78415034 0.60792473 0.63923609 1 0 0.312099 0 3.811973 0 0 0.290654 0 4.07772 0 0 0.304231 0 4.096394 0 0 0.187381 0.281917 0 4.0658 0
|
| 78 |
+
Br Br30 1 0.20160683 0.16134942 0.18112729 1 0 -0.013453 0 1.509066 0 0 -0.00964 0 1.814743 0 0 -0.014949 0 1.810377 0 0 0.085047 -0.006502 0 1.818377 0
|
| 79 |
+
Br Br31 1 0.79838171 0.83866014 0.81888086 1 0 -0.013491 0 1.509028 0 0 -0.009682 0 1.814683 0 0 -0.014995 0 1.810333 0 0 0.085006 -0.006547 0 1.818314 0
|
| 80 |
+
Br Br32 1 0.26251658 0.91329592 0.87497325 1 0 -0.007582 0 1.512201 0 0 -0.003729 0 1.822499 0 0 -0.008972 0 1.81805 0 0 0.086528 0.000207 0 1.825832 0
|
| 81 |
+
Br Br33 1 0.73743028 0.08670754 0.12503398 1 0 -0.007662 0 1.512234 0 0 -0.003771 0 1.822543 0 0 -0.008988 0 1.818048 0 0 0.086525 0.000161 0 1.825896 0
|
| 82 |
+
N N34 1 0.14669094 0.85470762 0.36903413 1 0 -0.434172 0 2.75774 0 0 -0.398028 0 3.042138 0 0 -0.408169 0 3.047101 0 0 -0.325986 -0.392521 0 3.039807 0
|
| 83 |
+
N N35 1 0.85333408 0.14527654 0.63096989 1 0 -0.434051 0 2.757731 0 0 -0.397899 0 3.042052 0 0 -0.408037 0 3.047016 0 0 -0.325872 -0.392396 0 3.039717 0
|
| 84 |
+
N N36 1 0.37900257 0.19904220 0.68520864 1 0 -0.432811 0 2.725874 0 0 -0.401216 0 3.00727 0 0 -0.41061 0 3.012942 0 0 -0.326618 -0.39507 0 3.003805 0
|
| 85 |
+
N N37 1 0.62102567 0.80094896 0.31478325 1 0 -0.432817 0 2.725993 0 0 -0.401223 0 3.007373 0 0 -0.41062 0 3.013049 0 0 -0.326646 -0.395074 0 3.003905 0
|
| 86 |
+
N N38 1 0.32281903 0.75668310 0.60538375 1 0 -0.421338 0 2.975032 0 0 -0.374589 0 3.285201 0 0 -0.388264 0 3.289355 0 0 -0.356452 -0.365268 0 3.282038 0
|
| 87 |
+
N N39 1 0.67720774 0.24331382 0.39461305 1 0 -0.421543 0 2.975069 0 0 -0.374807 0 3.285233 0 0 -0.388479 0 3.289384 0 0 -0.356572 -0.365486 0 3.282074 0
|
| 88 |
+
N N40 1 0.22807562 0.27397648 0.43371577 1 0 -0.434951 0 2.971778 0 0 -0.387953 0 3.282923 0 0 -0.402165 0 3.287125 0 0 -0.360456 -0.379766 0 3.280969 0
|
| 89 |
+
N N41 1 0.77196857 0.72600344 0.56627818 1 0 -0.434918 0 2.971726 0 0 -0.387948 0 3.282889 0 0 -0.402154 0 3.287078 0 0 -0.360514 -0.379761 0 3.280937 0
|
qmof_database/relaxed_structures/qmof-7337787.cif
ADDED
|
@@ -0,0 +1,83 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_K2H2C7NClO5
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.92155852
|
| 5 |
+
_cell_length_b 9.15101447
|
| 6 |
+
_cell_length_c 9.21867636
|
| 7 |
+
_cell_angle_alpha 63.47457936
|
| 8 |
+
_cell_angle_beta 75.34213452
|
| 9 |
+
_cell_angle_gamma 75.04386237
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural K2H2C7NClO5
|
| 12 |
+
_chemical_formula_sum 'K4 H4 C14 N2 Cl2 O10'
|
| 13 |
+
_cell_volume 498.28845730
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
K K0 1 0.21280511 0.95799586 0.61568461 1 0 0.919146 0 0.483562 0 0 0.868989 0 0.671484 0 0 0.88315 0 0.649646 0 0 0.778257 0.858428 0 0.687031 0
|
| 49 |
+
K K1 1 0.78719418 0.04200483 0.38431439 1 0 0.919143 0 0.483575 0 0 0.86899 0 0.671501 0 0 0.883149 0 0.649663 0 0 0.778268 0.858427 0 0.687048 0
|
| 50 |
+
K K2 1 0.36287428 0.26452459 0.04586538 1 0 0.927328 0 0.433679 0 0 0.873959 0 0.614677 0 0 0.888642 0 0.592431 0 0 0.739202 0.863055 0 0.63053 0
|
| 51 |
+
K K3 1 0.63712505 0.73547609 0.95413689 1 0 0.927325 0 0.433682 0 0 0.873952 0 0.614675 0 0 0.888636 0 0.592429 0 0 0.739203 0.863049 0 0.630525 0
|
| 52 |
+
H H4 1 0.12082153 0.65994538 0.97075955 1 0 0.41428 0 0.893139 0 0 0.383614 0 0.958343 0 0 0.394363 0 0.942346 0 0 0.285967 0.375983 0 0.969681 0
|
| 53 |
+
H H5 1 0.87918375 0.34005529 0.02923831 1 0 0.414328 0 0.893067 0 0 0.383648 0 0.958297 0 0 0.394399 0 0.942298 0 0 0.286008 0.376018 0 0.969636 0
|
| 54 |
+
H H6 1 0.10249534 0.63651154 0.81700477 1 0 0.414232 0 0.891928 0 0 0.382921 0 0.957877 0 0 0.394035 0 0.941379 0 0 0.285056 0.374977 0 0.969666 0
|
| 55 |
+
H H7 1 0.89750619 0.36348543 0.18299544 1 0 0.414161 0 0.892034 0 0 0.382849 0 0.957985 0 0 0.393963 0 0.941486 0 0 0.285037 0.374902 0 0.969775 0
|
| 56 |
+
C C8 1 0.25147000 0.48947065 0.59978162 1 0 0.340347 0 3.808037 0 0 0.314783 0 4.084554 0 0 0.335453 0 4.091927 0 0 0.133453 0.300867 0 4.079077 0
|
| 57 |
+
C C9 1 0.74853403 0.51052879 0.40021702 1 0 0.340353 0 3.807996 0 0 0.314772 0 4.08455 0 0 0.335445 0 4.091922 0 0 0.133511 0.300857 0 4.079063 0
|
| 58 |
+
C C10 1 0.16675504 0.65406166 0.46745785 1 0 0.281842 0 3.881691 0 0 0.262735 0 4.157643 0 0 0.282129 0 4.1668 0 0 0.107513 0.249895 0 4.150817 0
|
| 59 |
+
C C11 1 0.83324455 0.34593776 0.53254816 1 0 0.281795 0 3.881928 0 0 0.262729 0 4.157826 0 0 0.282118 0 4.166988 0 0 0.107534 0.249889 0 4.150997 0
|
| 60 |
+
C C12 1 0.18498617 0.66081350 0.30838948 1 0 -0.16462 0 3.79228 0 0 -0.165895 0 4.082949 0 0 -0.184802 0 4.111538 0 0 -0.036943 -0.153531 0 4.063555 0
|
| 61 |
+
C C13 1 0.81500863 0.33918723 0.69160930 1 0 -0.164568 0 3.792364 0 0 -0.165879 0 4.083055 0 0 -0.184784 0 4.11164 0 0 -0.036949 -0.153513 0 4.063661 0
|
| 62 |
+
C C14 1 0.26996929 0.52615344 0.26357738 1 0 0.280511 0 3.85584 0 0 0.256807 0 4.131735 0 0 0.27734 0 4.138798 0 0 0.105372 0.243223 0 4.126393 0
|
| 63 |
+
C C15 1 0.73003130 0.47384845 0.73642627 1 0 0.280452 0 3.856 0 0 0.256792 0 4.131905 0 0 0.277329 0 4.138968 0 0 0.10539 0.243202 0 4.126571 0
|
| 64 |
+
C C16 1 0.34568893 0.35938418 0.39715478 1 0 0.365233 0 3.794455 0 0 0.345078 0 4.063301 0 0 0.367064 0 4.067271 0 0 0.132537 0.330172 0 4.060356 0
|
| 65 |
+
C C17 1 0.65431115 0.64062021 0.60284571 1 0 0.36524 0 3.794449 0 0 0.344994 0 4.06345 0 0 0.366971 0 4.067436 0 0 0.132486 0.330095 0 4.060499 0
|
| 66 |
+
C C18 1 0.33774623 0.35172108 0.55674121 1 0 -0.313157 0 3.904065 0 0 -0.304736 0 4.161161 0 0 -0.327208 0 4.183649 0 0 -0.063242 -0.289515 0 4.145787 0
|
| 67 |
+
C C19 1 0.66225930 0.64828579 0.44325171 1 0 -0.313218 0 3.904175 0 0 -0.304763 0 4.161277 0 0 -0.327234 0 4.183767 0 0 -0.063296 -0.28954 0 4.145898 0
|
| 68 |
+
C C20 1 0.40960420 0.19909120 0.67821034 1 0 0.324863 0 3.897229 0 0 0.301093 0 4.189636 0 0 0.318623 0 4.205647 0 0 0.170365 0.288944 0 4.179069 0
|
| 69 |
+
C C21 1 0.59040260 0.80090199 0.32179701 1 0 0.324914 0 3.897214 0 0 0.301152 0 4.189631 0 0 0.318686 0 4.205646 0 0 0.170298 0.288999 0 4.17906 0
|
| 70 |
+
N N22 1 0.46809765 0.06840568 0.77580579 1 0 -0.541812 0 2.662708 0 0 -0.523548 0 2.917631 0 0 -0.535946 0 2.924747 0 0 -0.428808 -0.515123 0 2.913098 0
|
| 71 |
+
N N23 1 0.53189565 0.93159505 0.22419218 1 0 -0.541869 0 2.662447 0 0 -0.523606 0 2.917375 0 0 -0.536007 0 2.924491 0 0 -0.428741 -0.515179 0 2.912845 0
|
| 72 |
+
Cl Cl24 1 0.10143411 0.84868881 0.15627936 1 0 -0.081953 0 1.49904 0 0 -0.058573 0 1.757111 0 0 -0.060166 0 1.754935 0 0 0.040512 -0.057222 0 1.758723 0
|
| 73 |
+
Cl Cl25 1 0.89855922 0.15131190 0.84372188 1 0 -0.081938 0 1.498994 0 0 -0.058551 0 1.757078 0 0 -0.060145 0 1.7549 0 0 0.040537 -0.0572 0 1.758689 0
|
| 74 |
+
O O26 1 0.24184789 0.48237144 0.74040309 1 0 -0.509441 0 2.003594 0 0 -0.458554 0 2.224574 0 0 -0.478084 0 2.220208 0 0 -0.311433 -0.445068 0 2.227419 0
|
| 75 |
+
O O27 1 0.75815314 0.51762801 0.25959504 1 0 -0.509443 0 2.00361 0 0 -0.458553 0 2.224603 0 0 -0.478084 0 2.22024 0 0 -0.31148 -0.445067 0 2.227444 0
|
| 76 |
+
O O28 1 0.08767639 0.77364748 0.50771494 1 0 -0.580413 0 2.013308 0 0 -0.536465 0 2.242354 0 0 -0.556053 0 2.239012 0 0 -0.420045 -0.522701 0 2.244194 0
|
| 77 |
+
O O29 1 0.91232017 0.22635198 0.49228622 1 0 -0.580395 0 2.01336 0 0 -0.536463 0 2.242386 0 0 -0.556053 0 2.239046 0 0 -0.420076 -0.522689 0 2.244204 0
|
| 78 |
+
O O30 1 0.28922203 0.53348662 0.12075839 1 0 -0.554405 0 2.044692 0 0 -0.505624 0 2.269788 0 0 -0.525731 0 2.264383 0 0 -0.363701 -0.491555 0 2.273077 0
|
| 79 |
+
O O31 1 0.71078250 0.46651777 0.87923689 1 0 -0.554434 0 2.04502 0 0 -0.505645 0 2.27011 0 0 -0.525737 0 2.264673 0 0 -0.363722 -0.491588 0 2.273426 0
|
| 80 |
+
O O32 1 0.41172240 0.23696700 0.35998775 1 0 -0.596819 0 1.990915 0 0 -0.554571 0 2.220524 0 0 -0.573324 0 2.214661 0 0 -0.414449 -0.541464 0 2.224281 0
|
| 81 |
+
O O33 1 0.58827986 0.76303370 0.64000742 1 0 -0.596738 0 1.991089 0 0 -0.55446 0 2.220745 0 0 -0.573211 0 2.214889 0 0 -0.414381 -0.541345 0 2.224475 0
|
| 82 |
+
O O34 1 0.04865347 0.71067972 0.87530486 1 0 -0.925159 0 1.802766 0 0 -0.882002 0 1.972982 0 0 -0.899481 0 1.94018 0 0 -0.739613 -0.86936 0 1.995979 0
|
| 83 |
+
O O35 1 0.95134809 0.28931723 0.12469861 1 0 -0.925112 0 1.802789 0 0 -0.881967 0 1.973047 0 0 -0.899448 0 1.940244 0 0 -0.739627 -0.869319 0 1.996038 0
|
qmof_database/relaxed_structures/qmof-73d1377.cif
ADDED
|
@@ -0,0 +1,85 @@
|
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|
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|
|
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|
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|
|
|
|
|
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|
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|
|
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|
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|
|
|
|
|
|
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|
|
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|
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|
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|
|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_AlH6C12ClO6
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.65155309
|
| 5 |
+
_cell_length_b 11.18732303
|
| 6 |
+
_cell_length_c 17.89406504
|
| 7 |
+
_cell_angle_alpha 78.04627774
|
| 8 |
+
_cell_angle_beta 78.06775577
|
| 9 |
+
_cell_angle_gamma 71.73955016
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural AlH6C12ClO6
|
| 12 |
+
_chemical_formula_sum 'Al2 H12 C24 Cl2 O12'
|
| 13 |
+
_cell_volume 1222.57198199
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Al Al0 1 0.49898440 0.50040973 0.49980215 1 2.504549 0 0.400893 1.632107 0 2.581298 0
|
| 35 |
+
Al Al1 1 0.99876708 0.50048148 0.50021676 1 2.504301 0 0.394348 1.643833 0 2.583581 0
|
| 36 |
+
H H2 1 0.26503264 0.57130783 0.40441384 1 0.60462 0 0.351836 0.4253 0 0.861647 0
|
| 37 |
+
H H3 1 0.73145726 0.42965846 0.59555910 1 0.606895 0 0.351965 0.424964 0 0.861829 0
|
| 38 |
+
H H4 1 0.77358192 0.11676284 0.47890632 1 0.141996 0 0.111606 0.14023 0 1.018545 0
|
| 39 |
+
H H5 1 0.22358245 0.88431380 0.52057682 1 0.145762 0 0.11138 0.140088 0 1.01766 0
|
| 40 |
+
H H6 1 0.55752100 0.57624894 0.26697323 1 0.098156 0 0.111162 0.113573 0 0.997297 0
|
| 41 |
+
H H7 1 0.61103202 0.58668053 0.12429833 1 0.098385 0 0.110083 0.116807 0 0.983699 0
|
| 42 |
+
H H8 1 0.27949151 0.38506115 0.12934758 1 0.103674 0 0.110141 0.126587 0 0.989589 0
|
| 43 |
+
H H9 1 0.72666886 0.61685022 0.87169224 1 0.083583 0 0.110392 0.12688 0 0.989194 0
|
| 44 |
+
H H10 1 0.44259309 0.41928462 0.73252555 1 0.088817 0 0.111732 0.114316 0 0.995779 0
|
| 45 |
+
H H11 1 0.39253582 0.40770103 0.87517198 1 0.07448 0 0.110043 0.116739 0 0.9834 0
|
| 46 |
+
H H12 1 0.94977382 0.78768668 0.47034140 1 0.634803 0 0.312242 0.355095 0 0.967771 0
|
| 47 |
+
H H13 1 0.04739152 0.21322685 0.52968488 1 0.626712 0 0.311918 0.355175 0 0.967283 0
|
| 48 |
+
C C14 1 0.83750394 0.48758019 0.36333656 1 1.586461 0 0.271116 0.662609 0 4.073143 0
|
| 49 |
+
C C15 1 0.62409938 0.73142673 0.49350272 1 1.534861 0 0.262039 0.646901 0 4.081428 0
|
| 50 |
+
C C16 1 0.16112972 0.51279744 0.63678873 1 1.586149 0 0.271575 0.663581 0 4.071809 0
|
| 51 |
+
C C17 1 0.37340962 0.26948010 0.50636180 1 1.51664 0 0.261773 0.646457 0 4.08106 0
|
| 52 |
+
C C18 1 0.56221060 0.86919032 0.49671516 1 -0.067238 0 -0.031535 -0.168886 0 4.0071 0
|
| 53 |
+
C C19 1 0.43507299 0.13185171 0.50279350 1 -0.020583 0 -0.031827 -0.16941 0 4.011166 0
|
| 54 |
+
C C20 1 0.71954789 0.93630020 0.48391952 1 0.533551 0 0.082003 0.287444 0 4.067559 0
|
| 55 |
+
C C21 1 0.27769725 0.06478615 0.51550015 1 0.482539 0 0.081967 0.288173 0 4.067418 0
|
| 56 |
+
C C22 1 0.65266392 0.06653772 0.48711468 1 -0.006142 0 -0.096211 -0.189168 0 3.944029 0
|
| 57 |
+
C C23 1 0.34454166 0.93454673 0.51224930 1 0.090437 0 -0.095981 -0.189123 0 3.940784 0
|
| 58 |
+
C C24 1 0.88547528 0.48048170 0.27887920 1 0.044936 0 -0.014393 -0.106691 0 3.92133 0
|
| 59 |
+
C C25 1 0.71559050 0.53602905 0.23572974 1 -0.022833 0 -0.076455 -0.069999 0 4.002663 0
|
| 60 |
+
C C26 1 0.74492698 0.54165594 0.15633351 1 0.004239 0 -0.08357 -0.136541 0 3.951002 0
|
| 61 |
+
C C27 1 0.95057705 0.48882405 0.11649682 1 0.130876 0 0.006879 0.164484 0 4.114188 0
|
| 62 |
+
C C28 1 0.12115650 0.42907153 0.15901300 1 -0.024968 0 -0.086798 -0.199229 0 3.920189 0
|
| 63 |
+
C C29 1 0.08995495 0.42513922 0.23886473 1 0.031 0 0.026071 0.144846 0 4.024196 0
|
| 64 |
+
C C30 1 0.98689818 0.49536448 0.03522908 1 -0.517477 0 -0.038193 -0.097318 0 4.097262 0
|
| 65 |
+
C C31 1 0.01917927 0.50226049 0.96499797 1 0.114881 0 -0.037959 -0.098809 0 4.09851 0
|
| 66 |
+
C C32 1 0.05433106 0.50936912 0.88371469 1 0.097488 0 0.007756 0.166204 0 4.11419 0
|
| 67 |
+
C C33 1 0.88356652 0.57158830 0.84161254 1 0.074245 0 -0.086939 -0.199272 0 3.91858 0
|
| 68 |
+
C C34 1 0.91282352 0.57627536 0.76174581 1 0.030448 0 0.02611 0.145107 0 4.025621 0
|
| 69 |
+
C C35 1 0.11552763 0.51922568 0.72130310 1 -0.000802 0 -0.014707 -0.107288 0 3.924675 0
|
| 70 |
+
C C36 1 0.28585384 0.46127761 0.76404436 1 -0.023809 0 -0.076234 -0.06989 0 4.004609 0
|
| 71 |
+
C C37 1 0.25842496 0.45480099 0.84347179 1 0.052849 0 -0.083614 -0.137119 0 3.952572 0
|
| 72 |
+
Cl Cl38 1 0.31087743 0.34547192 0.28437606 1 -0.172713 0 0.014769 -0.049987 0 1.513395 0
|
| 73 |
+
Cl Cl39 1 0.69196922 0.65859062 0.71669195 1 -0.183659 0 0.012911 -0.051716 0 1.506237 0
|
| 74 |
+
O O40 1 0.64203114 0.50671953 0.39481715 1 -1.262729 0 -0.231903 -0.593784 0 2.344444 0
|
| 75 |
+
O O41 1 0.82765184 0.67425555 0.48169390 1 -1.267061 0 -0.243046 -0.621364 0 2.403816 0
|
| 76 |
+
O O42 1 0.00597299 0.52244530 0.60258280 1 -1.257859 0 -0.234504 -0.598988 0 2.398758 0
|
| 77 |
+
O O43 1 0.51773679 0.32521833 0.49836590 1 -1.260821 0 -0.232252 -0.573913 0 2.337584 0
|
| 78 |
+
O O44 1 0.35614148 0.49364772 0.60483489 1 -1.26101 0 -0.231978 -0.594292 0 2.346753 0
|
| 79 |
+
O O45 1 0.16993738 0.32666189 0.51864990 1 -1.260829 0 -0.243044 -0.621574 0 2.40295 0
|
| 80 |
+
O O46 1 0.99158283 0.47843997 0.39793607 1 -1.259552 0 -0.234633 -0.599573 0 2.406475 0
|
| 81 |
+
O O47 1 0.47997274 0.67561926 0.50125561 1 -1.258978 0 -0.231848 -0.573678 0 2.339083 0
|
| 82 |
+
O O48 1 0.24040802 0.55730397 0.46050515 1 -1.409469 0 -0.447028 -0.975967 0 2.174764 0
|
| 83 |
+
O O49 1 0.75719648 0.44356979 0.53947110 1 -1.412628 0 -0.447034 -0.975446 0 2.174607 0
|
| 84 |
+
O O50 1 0.93299752 0.87987981 0.46842773 1 -1.137347 0 -0.351728 -0.439128 0 2.296425 0
|
| 85 |
+
O O51 1 0.06425606 0.12115887 0.53113612 1 -1.139828 0 -0.351298 -0.439349 0 2.296257 0
|
qmof_database/relaxed_structures/qmof-75577f5.cif
ADDED
|
@@ -0,0 +1,131 @@
|
|
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|
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|
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|
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|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
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|
|
|
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|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_NaH13C15SO12
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.53540023
|
| 5 |
+
_cell_length_b 10.05232890
|
| 6 |
+
_cell_length_c 11.81347531
|
| 7 |
+
_cell_angle_alpha 75.87737205
|
| 8 |
+
_cell_angle_beta 82.65247176
|
| 9 |
+
_cell_angle_gamma 78.74278333
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural NaH13C15SO12
|
| 12 |
+
_chemical_formula_sum 'Na2 H26 C30 S2 O24'
|
| 13 |
+
_cell_volume 848.07338191
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
Na Na0 1 0.47981240 0.22434366 0.09860077 1 0 0.899983 0 0.398537 0 0 0.85432 0 0.555216 0 0 0.864556 0 0.532881 0 0 0.710735 0.846738 0 0.571187 0
|
| 49 |
+
Na Na1 1 0.52018733 0.77565688 0.90139801 1 0 0.899983 0 0.398525 0 0 0.854319 0 0.555205 0 0 0.864555 0 0.532868 0 0 0.710721 0.846735 0 0.571176 0
|
| 50 |
+
H H2 1 0.60308547 0.52088806 0.10350741 1 0 0.406435 0 0.880551 0 0 0.383168 0 0.946347 0 0 0.393753 0 0.932269 0 0 0.310097 0.375694 0 0.954435 0
|
| 51 |
+
H H3 1 0.39691560 0.47911249 0.89649125 1 0 0.406463 0 0.880533 0 0 0.383195 0 0.94633 0 0 0.393782 0 0.932233 0 0 0.310108 0.375724 0 0.954412 0
|
| 52 |
+
H H4 1 0.55622314 0.72679372 0.67421235 1 0 0.390903 0 0.89094 0 0 0.363457 0 0.967149 0 0 0.373741 0 0.955156 0 0 0.308568 0.356137 0 0.975617 0
|
| 53 |
+
H H5 1 0.44376981 0.27320155 0.32578810 1 0 0.390834 0 0.890969 0 0 0.363395 0 0.967202 0 0 0.37368 0 0.955208 0 0 0.308527 0.356071 0 0.975687 0
|
| 54 |
+
H H6 1 0.21945715 0.03193483 0.80151509 1 0 0.378064 0 0.903275 0 0 0.353619 0 0.972289 0 0 0.365787 0 0.959536 0 0 0.303238 0.345096 0 0.981033 0
|
| 55 |
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H H7 1 0.78054560 0.96806991 0.19848258 1 0 0.37801 0 0.90335 0 0 0.353573 0 0.972361 0 0 0.365741 0 0.959607 0 0 0.303201 0.345048 0 0.981109 0
|
| 56 |
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H H8 1 0.28306731 0.97605326 0.04186966 1 0 0.393253 0 0.892853 0 0 0.371148 0 0.958685 0 0 0.381326 0 0.947428 0 0 0.303723 0.363964 0 0.96649 0
|
| 57 |
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H H9 1 0.71693811 0.02394623 0.95813306 1 0 0.393121 0 0.893056 0 0 0.371092 0 0.958716 0 0 0.381261 0 0.947489 0 0 0.303773 0.363914 0 0.966509 0
|
| 58 |
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H H10 1 0.87223756 0.46649808 0.38665174 1 0 0.386064 0 0.895103 0 0 0.360701 0 0.965972 0 0 0.370672 0 0.955851 0 0 0.310188 0.35378 0 0.972823 0
|
| 59 |
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H H11 1 0.12776543 0.53350563 0.61334528 1 0 0.386044 0 0.895136 0 0 0.360755 0 0.965894 0 0 0.370728 0 0.955768 0 0 0.310226 0.353832 0 0.97275 0
|
| 60 |
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H H12 1 0.27162157 0.98905381 0.23195463 1 0 0.117369 0 0.973396 0 0 0.121669 0 1.045446 0 0 0.125918 0 1.041594 0 0 0.109455 0.118644 0 1.048185 0
|
| 61 |
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H H13 1 0.72837897 0.01094357 0.76804810 1 0 0.117341 0 0.97343 0 0 0.121679 0 1.045445 0 0 0.125933 0 1.041587 0 0 0.109438 0.118652 0 1.048178 0
|
| 62 |
+
H H14 1 0.54520984 0.62934245 0.46654912 1 0 0.115489 0 0.975075 0 0 0.122817 0 1.038247 0 0 0.126542 0 1.035256 0 0 0.10614 0.12015 0 1.040392 0
|
| 63 |
+
H H15 1 0.45478743 0.37065176 0.53345454 1 0 0.11551 0 0.975019 0 0 0.122844 0 1.038175 0 0 0.126565 0 1.035199 0 0 0.106146 0.12018 0 1.040326 0
|
| 64 |
+
H H16 1 0.61293622 0.50623310 0.30528604 1 0 0.118416 0 0.965235 0 0 0.126209 0 1.028287 0 0 0.130101 0 1.026087 0 0 0.106426 0.123419 0 1.029932 0
|
| 65 |
+
H H17 1 0.38706297 0.49376427 0.69471597 1 0 0.118457 0 0.965209 0 0 0.126239 0 1.028275 0 0 0.130131 0 1.026072 0 0 0.106445 0.123427 0 1.029943 0
|
| 66 |
+
H H18 1 0.91038866 0.34822432 0.68748874 1 0 0.153956 0 0.923209 0 0 0.162946 0 0.979958 0 0 0.167651 0 0.978177 0 0 0.11501 0.159586 0 0.981437 0
|
| 67 |
+
H H19 1 0.08961710 0.65178463 0.31250698 1 0 0.153981 0 0.923271 0 0 0.162939 0 0.980047 0 0 0.167642 0 0.978268 0 0 0.115014 0.159581 0 0.981529 0
|
| 68 |
+
H H20 1 0.76299410 0.37184767 0.01215751 1 0 0.429366 0 0.814919 0 0 0.412427 0 0.867684 0 0 0.420716 0 0.857758 0 0 0.33079 0.406472 0 0.874933 0
|
| 69 |
+
H H21 1 0.23699954 0.62815596 0.98784035 1 0 0.429347 0 0.814947 0 0 0.412411 0 0.867708 0 0 0.420702 0 0.857778 0 0 0.330744 0.406452 0 0.874965 0
|
| 70 |
+
H H22 1 0.81411784 0.31577259 0.14342378 1 0 0.433295 0 0.864433 0 0 0.399417 0 0.932633 0 0 0.40932 0 0.918005 0 0 0.298506 0.392418 0 0.942978 0
|
| 71 |
+
H H23 1 0.18588138 0.68423005 0.85657378 1 0 0.433237 0 0.864503 0 0 0.399345 0 0.932726 0 0 0.409248 0 0.918099 0 0 0.298477 0.392345 0 0.943074 0
|
| 72 |
+
H H24 1 0.15754357 0.17808620 0.95024313 1 0 0.436543 0 0.83096 0 0 0.411584 0 0.889522 0 0 0.420905 0 0.875742 0 0 0.316364 0.404889 0 0.899453 0
|
| 73 |
+
H H25 1 0.84245267 0.82191222 0.04975724 1 0 0.43643 0 0.83106 0 0 0.411501 0 0.88962 0 0 0.420819 0 0.875846 0 0 0.316342 0.404807 0 0.899556 0
|
| 74 |
+
H H26 1 0.11551754 0.17120019 0.08777679 1 0 0.425384 0 0.869919 0 0 0.393446 0 0.934488 0 0 0.403766 0 0.919146 0 0 0.299973 0.38616 0 0.945307 0
|
| 75 |
+
H H27 1 0.88447736 0.82879821 0.91222370 1 0 0.425429 0 0.869859 0 0 0.393479 0 0.934447 0 0 0.4038 0 0.919106 0 0 0.299994 0.386195 0 0.945264 0
|
| 76 |
+
C C28 1 0.35161225 0.88494377 0.24759911 1 0 -0.217973 0 3.749128 0 0 -0.2546 0 4.016159 0 0 -0.255039 0 4.033739 0 0 -0.109763 -0.253834 0 4.004188 0
|
| 77 |
+
C C29 1 0.64839117 0.11505261 0.75240187 1 0 -0.218025 0 3.749138 0 0 -0.254683 0 4.016187 0 0 -0.255129 0 4.03377 0 0 -0.109771 -0.253891 0 4.004187 0
|
| 78 |
+
C C30 1 0.10101006 0.16066634 0.67825675 1 0 0.397321 0 3.777321 0 0 0.379879 0 4.043132 0 0 0.400186 0 4.053518 0 0 0.102018 0.366634 0 4.03608 0
|
| 79 |
+
C C31 1 0.89899296 0.83933735 0.32174195 1 0 0.397432 0 3.777167 0 0 0.379963 0 4.043023 0 0 0.400272 0 4.053404 0 0 0.102035 0.366717 0 4.035965 0
|
| 80 |
+
C C32 1 0.50266304 0.68277618 0.38051184 1 0 -0.060567 0 3.701449 0 0 -0.092105 0 3.96526 0 0 -0.089635 0 3.982968 0 0 -0.090861 -0.093653 0 3.953355 0
|
| 81 |
+
C C33 1 0.49734086 0.31721812 0.61948867 1 0 -0.060635 0 3.701342 0 0 -0.092138 0 3.965136 0 0 -0.089676 0 3.982846 0 0 -0.09088 -0.093692 0 3.953235 0
|
| 82 |
+
C C34 1 0.48966599 0.67842075 0.17750562 1 0 0.238938 0 3.822446 0 0 0.226099 0 4.086211 0 0 0.236194 0 4.101979 0 0 0.07208 0.21908 0 4.075634 0
|
| 83 |
+
C C35 1 0.51033745 0.32157561 0.82249621 1 0 0.238924 0 3.822483 0 0 0.226108 0 4.086205 0 0 0.236203 0 4.101971 0 0 0.072086 0.219092 0 4.075627 0
|
| 84 |
+
C C36 1 0.54265526 0.61368279 0.28941886 1 0 -0.184792 0 3.756944 0 0 -0.204809 0 4.015247 0 0 -0.210429 0 4.033892 0 0 -0.109018 -0.201085 0 4.002804 0
|
| 85 |
+
C C37 1 0.45734268 0.38631453 0.71058666 1 0 -0.184782 0 3.756924 0 0 -0.204792 0 4.015178 0 0 -0.210408 0 4.033822 0 0 -0.108982 -0.201042 0 4.002738 0
|
| 86 |
+
C C38 1 0.39255692 0.81634590 0.15682453 1 0 0.212257 0 3.844556 0 0 0.205521 0 4.110113 0 0 0.210482 0 4.127373 0 0 0.062348 0.201586 0 4.098702 0
|
| 87 |
+
C C39 1 0.60745008 0.18365256 0.84317826 1 0 0.212392 0 3.844433 0 0 0.205631 0 4.11002 0 0 0.210594 0 4.127278 0 0 0.062356 0.201681 0 4.098628 0
|
| 88 |
+
C C40 1 0.96751313 0.32152116 0.51059039 1 0 0.420602 0 3.79862 0 0 0.394359 0 4.076044 0 0 0.416834 0 4.08472 0 0 0.1071 0.379898 0 4.0688 0
|
| 89 |
+
C C41 1 0.03249253 0.67848257 0.48940638 1 0 0.420578 0 3.798927 0 0 0.394316 0 4.076385 0 0 0.416797 0 4.085057 0 0 0.107114 0.37985 0 4.069139 0
|
| 90 |
+
C C42 1 0.98565676 0.28092477 0.63187836 1 0 -0.315936 0 3.663068 0 0 -0.347575 0 3.930144 0 0 -0.361889 0 3.945867 0 0 -0.117877 -0.338678 0 3.919739 0
|
| 91 |
+
C C43 1 0.01434598 0.71907998 0.36811846 1 0 -0.315961 0 3.663222 0 0 -0.347516 0 3.930246 0 0 -0.361837 0 3.94598 0 0 -0.117814 -0.338622 0 3.919839 0
|
| 92 |
+
C C44 1 0.19304166 0.07114883 0.60401543 1 0 -0.270765 0 3.811695 0 0 -0.266117 0 4.065758 0 0 -0.284503 0 4.087893 0 0 -0.044758 -0.254896 0 4.051497 0
|
| 93 |
+
C C45 1 0.80696029 0.92885379 0.39598443 1 0 -0.27085 0 3.811669 0 0 -0.266249 0 4.065769 0 0 -0.284638 0 4.087902 0 0 -0.044802 -0.255022 0 4.051497 0
|
| 94 |
+
C C46 1 0.16901316 0.11101824 0.48406130 1 0 0.329477 0 3.770749 0 0 0.294808 0 4.044744 0 0 0.316064 0 4.055571 0 0 0.103689 0.280956 0 4.037468 0
|
| 95 |
+
C C47 1 0.83098742 0.88898439 0.51593699 1 0 0.329612 0 3.770549 0 0 0.295011 0 4.044452 0 0 0.31627 0 4.05527 0 0 0.103771 0.281164 0 4.037159 0
|
| 96 |
+
C C48 1 0.40517018 0.82004966 0.36104634 1 0 0.00842 0 3.830459 0 0 0.021454 0 4.079476 0 0 0.01522 0 4.105307 0 0 -0.028503 0.025242 0 4.06238 0
|
| 97 |
+
C C49 1 0.59482794 0.17994665 0.63895682 1 0 0.008477 0 3.830433 0 0 0.021468 0 4.079493 0 0 0.015237 0 4.105322 0 0 -0.028505 0.025256 0 4.062406 0
|
| 98 |
+
C C50 1 0.38364555 0.85427031 0.57024863 1 0 0.084803 0 3.810267 0 0 0.065966 0 4.096561 0 0 0.06296 0 4.112798 0 0 0.056168 0.067035 0 4.08588 0
|
| 99 |
+
C C51 1 0.61634832 0.14572701 0.42975471 1 0 0.084814 0 3.810407 0 0 0.066032 0 4.096639 0 0 0.06302 0 4.112873 0 0 0.056227 0.067103 0 4.085966 0
|
| 100 |
+
C C52 1 0.34946170 0.89603041 0.45323521 1 0 0.172174 0 3.671581 0 0 0.141795 0 3.948105 0 0 0.156252 0 3.963018 0 0 0.096069 0.132069 0 3.9379 0
|
| 101 |
+
C C53 1 0.65053188 0.10396797 0.54676625 1 0 0.172021 0 3.671701 0 0 0.141656 0 3.94821 0 0 0.15612 0 3.96311 0 0 0.096023 0.131913 0 3.938028 0
|
| 102 |
+
C C54 1 0.31080111 0.94382995 0.64935890 1 0 0.343421 0 3.877044 0 0 0.312546 0 4.159655 0 0 0.339001 0 4.161977 0 0 0.108923 0.295364 0 4.157578 0
|
| 103 |
+
C C55 1 0.68919954 0.05617264 0.35064277 1 0 0.343395 0 3.877039 0 0 0.312561 0 4.15957 0 0 0.339026 0 4.161873 0 0 0.108934 0.295372 0 4.157501 0
|
| 104 |
+
C C56 1 0.06542787 0.23936383 0.43291026 1 0 -0.416394 0 3.67264 0 0 -0.408933 0 3.954963 0 0 -0.426169 0 3.969393 0 0 -0.065466 -0.397951 0 3.945117 0
|
| 105 |
+
C C57 1 0.93457318 0.76063673 0.56708756 1 0 -0.416481 0 3.672748 0 0 -0.409005 0 3.955014 0 0 -0.426276 0 3.969515 0 0 -0.065487 -0.398021 0 3.945158 0
|
| 106 |
+
S S58 1 0.07827327 0.30346714 0.27881413 1 0 1.371742 0 5.566816 0 0 1.26651 0 6.096764 0 0 1.316162 0 6.069561 0 0 0.525578 1.23229 0 6.114748 0
|
| 107 |
+
S S59 1 0.92172776 0.69653344 0.72118284 1 0 1.37185 0 5.56665 0 0 1.266585 0 6.096632 0 0 1.316241 0 6.069425 0 0 0.52563 1.232365 0 6.114614 0
|
| 108 |
+
O O60 1 0.52412210 0.61561202 0.08540203 1 0 -0.568654 0 2.171768 0 0 -0.519912 0 2.393128 0 0 -0.538083 0 2.379437 0 0 -0.40903 -0.506984 0 2.400823 0
|
| 109 |
+
O O61 1 0.47588171 0.38438851 0.91459978 1 0 -0.568713 0 2.171681 0 0 -0.519979 0 2.393033 0 0 -0.538151 0 2.379327 0 0 -0.409061 -0.507052 0 2.400725 0
|
| 110 |
+
O O62 1 0.27302521 0.29783346 0.23865636 1 0 -0.727662 0 2.000874 0 0 -0.679882 0 2.264142 0 0 -0.698922 0 2.244361 0 0 -0.41204 -0.666376 0 2.277172 0
|
| 111 |
+
O O63 1 0.72697575 0.70216187 0.76134336 1 0 -0.727694 0 2.00076 0 0 -0.679946 0 2.264067 0 0 -0.698984 0 2.244283 0 0 -0.412075 -0.666444 0 2.277092 0
|
| 112 |
+
O O64 1 0.97686416 0.44656536 0.25938075 1 0 -0.654957 0 1.946915 0 0 -0.604295 0 2.183922 0 0 -0.623799 0 2.16788 0 0 -0.334717 -0.590664 0 2.194676 0
|
| 113 |
+
O O65 1 0.02314174 0.55343733 0.74061621 1 0 -0.654904 0 1.946827 0 0 -0.604283 0 2.183849 0 0 -0.623787 0 2.167807 0 0 -0.334724 -0.590657 0 2.194601 0
|
| 114 |
+
O O66 1 0.48025852 0.72650765 0.61117956 1 0 -0.476083 0 2.185353 0 0 -0.423216 0 2.402033 0 0 -0.440321 0 2.396351 0 0 -0.343143 -0.410732 0 2.405568 0
|
| 115 |
+
O O67 1 0.51972673 0.27348647 0.38882520 1 0 -0.475917 0 2.185258 0 0 -0.423164 0 2.402004 0 0 -0.440271 0 2.396325 0 0 -0.343133 -0.410685 0 2.40557 0
|
| 116 |
+
O O68 1 0.12636277 0.12276960 0.79373576 1 0 -0.512767 0 2.061071 0 0 -0.461383 0 2.263428 0 0 -0.480361 0 2.251342 0 0 -0.340849 -0.448029 0 2.271426 0
|
| 117 |
+
O O69 1 0.87363974 0.87723618 0.20626172 1 0 -0.512747 0 2.060971 0 0 -0.46141 0 2.263378 0 0 -0.480385 0 2.251288 0 0 -0.340862 -0.448057 0 2.271381 0
|
| 118 |
+
O O70 1 0.34053949 0.87603374 0.04612811 1 0 -0.576371 0 2.138851 0 0 -0.530983 0 2.356464 0 0 -0.547139 0 2.345077 0 0 -0.427475 -0.519367 0 2.364137 0
|
| 119 |
+
O O71 1 0.65946830 0.12396684 0.95387164 1 0 -0.576344 0 2.138936 0 0 -0.530988 0 2.35657 0 0 -0.547141 0 2.345188 0 0 -0.42751 -0.519373 0 2.364246 0
|
| 120 |
+
O O72 1 0.99763241 0.21498040 0.22247881 1 0 -0.686286 0 1.982676 0 0 -0.622054 0 2.219633 0 0 -0.644828 0 2.204991 0 0 -0.328726 -0.606107 0 2.229376 0
|
| 121 |
+
O O73 1 0.00236416 0.78502220 0.77751984 1 0 -0.686421 0 1.982803 0 0 -0.622086 0 2.219665 0 0 -0.644857 0 2.205021 0 0 -0.328726 -0.606142 0 2.229406 0
|
| 122 |
+
O O74 1 0.85337718 0.44016015 0.47409459 1 0 -0.48843 0 2.140411 0 0 -0.435234 0 2.355401 0 0 -0.45537 0 2.347841 0 0 -0.330432 -0.420985 0 2.35947 0
|
| 123 |
+
O O75 1 0.14662094 0.55984144 0.52590244 1 0 -0.488374 0 2.140464 0 0 -0.435258 0 2.355437 0 0 -0.455392 0 2.347871 0 0 -0.330487 -0.421011 0 2.359513 0
|
| 124 |
+
O O76 1 0.34816480 0.91093169 0.75657517 1 0 -0.591915 0 2.023688 0 0 -0.5494 0 2.265285 0 0 -0.568377 0 2.254669 0 0 -0.380095 -0.536106 0 2.271851 0
|
| 125 |
+
O O77 1 0.65182735 0.08907292 0.24342687 1 0 -0.591926 0 2.023629 0 0 -0.549404 0 2.265172 0 0 -0.568386 0 2.254552 0 0 -0.380098 -0.536104 0 2.271739 0
|
| 126 |
+
O O78 1 0.24837054 0.02507243 0.41272503 1 0 -0.239632 0 2.484714 0 0 -0.162562 0 2.718554 0 0 -0.182818 0 2.723506 0 0 -0.109154 -0.148799 0 2.714683 0
|
| 127 |
+
O O79 1 0.75163299 0.97492916 0.58727490 1 0 -0.239638 0 2.48473 0 0 -0.162581 0 2.71852 0 0 -0.182842 0 2.723483 0 0 -0.109197 -0.148813 0 2.714643 0
|
| 128 |
+
O O80 1 0.71520530 0.36746545 0.09328906 1 0 -0.835566 0 1.868139 0 0 -0.792649 0 2.042789 0 0 -0.808818 0 2.014387 0 0 -0.598257 -0.781249 0 2.062442 0
|
| 129 |
+
O O81 1 0.28479151 0.63253611 0.90670978 1 0 -0.835493 0 1.868211 0 0 -0.792585 0 2.042845 0 0 -0.808755 0 2.01444 0 0 -0.598196 -0.781182 0 2.062502 0
|
| 130 |
+
O O82 1 0.20972711 0.14684337 0.02612585 1 0 -0.838922 0 1.839095 0 0 -0.790135 0 2.000826 0 0 -0.807573 0 1.970457 0 0 -0.583012 -0.777773 0 2.022014 0
|
| 131 |
+
O O83 1 0.79026853 0.85315191 0.97387521 1 0 -0.838782 0 1.839162 0 0 -0.790053 0 2.00093 0 0 -0.807486 0 1.970568 0 0 -0.583026 -0.777699 0 2.022108 0
|
qmof_database/relaxed_structures/qmof-7886b6c.cif
ADDED
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Zn3H20C30S2(N5O4)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.28817534
|
| 5 |
+
_cell_length_b 11.22982309
|
| 6 |
+
_cell_length_c 16.81227548
|
| 7 |
+
_cell_angle_alpha 86.30678876
|
| 8 |
+
_cell_angle_beta 80.97925064
|
| 9 |
+
_cell_angle_gamma 65.57818261
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Zn3H20C30S2(N5O4)2
|
| 12 |
+
_chemical_formula_sum 'Zn6 H40 C60 S4 N20 O16'
|
| 13 |
+
_cell_volume 1576.94755446
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
Zn Zn0 1 0.26149369 0.47808775 0.25000007 1 0 0.985846 0 2.018728 0 0 0.796006 0 2.497213 0 0 0.838963 0 2.448002 0 0 0.72481 0.76624 0 2.530541 0
|
| 49 |
+
Zn Zn1 1 0.73850674 0.52191199 0.74999950 1 0 0.985753 0 2.01879 0 0 0.795907 0 2.497276 0 0 0.838865 0 2.448065 0 0 0.724778 0.766139 0 2.530603 0
|
| 50 |
+
Zn Zn2 1 0.05380839 0.34184491 0.09546199 1 0 0.957445 0 1.856473 0 0 0.782823 0 2.318376 0 0 0.831654 0 2.265212 0 0 0.621794 0.748446 0 2.355493 0
|
| 51 |
+
Zn Zn3 1 0.60468892 0.34179697 0.40470757 1 0 0.957074 0 1.858061 0 0 0.782527 0 2.3203 0 0 0.831292 0 2.267169 0 0 0.621862 0.748204 0 2.357399 0
|
| 52 |
+
Zn Zn4 1 0.94618826 0.65815582 0.90453903 1 0 0.957416 0 1.856467 0 0 0.782806 0 2.318364 0 0 0.83164 0 2.265197 0 0 0.621797 0.748431 0 2.355478 0
|
| 53 |
+
Zn Zn5 1 0.39531299 0.65819984 0.59529081 1 0 0.957055 0 1.858006 0 0 0.782551 0 2.320241 0 0 0.831323 0 2.267103 0 0 0.621865 0.748232 0 2.357338 0
|
| 54 |
+
H H6 1 0.98329488 0.07998765 0.30584712 1 0 0.109694 0 0.978686 0 0 0.117922 0 1.041849 0 0 0.121642 0 1.039166 0 0 0.103983 0.115085 0 1.04409 0
|
| 55 |
+
H H7 1 0.93785751 0.07960883 0.19413189 1 0 0.110587 0 0.977841 0 0 0.118104 0 1.041621 0 0 0.121891 0 1.038819 0 0 0.104189 0.115302 0 1.043821 0
|
| 56 |
+
H H8 1 0.01670772 0.92001209 0.69415286 1 0 0.109714 0 0.978629 0 0 0.117941 0 1.041786 0 0 0.121662 0 1.039098 0 0 0.104006 0.115095 0 1.044037 0
|
| 57 |
+
H H9 1 0.06214507 0.92039092 0.80586988 1 0 0.110615 0 0.977865 0 0 0.118123 0 1.041635 0 0 0.121911 0 1.038839 0 0 0.104198 0.115323 0 1.043833 0
|
| 58 |
+
H H10 1 0.06583006 0.91114614 0.41306945 1 0 0.095753 0 0.952656 0 0 0.104571 0 1.016155 0 0 0.107554 0 1.015439 0 0 0.098535 0.102277 0 1.017053 0
|
| 59 |
+
H H11 1 0.02365791 0.91091559 0.08675413 1 0 0.095521 0 0.953394 0 0 0.104171 0 1.017207 0 0 0.107191 0 1.01647 0 0 0.098483 0.101923 0 1.018061 0
|
| 60 |
+
H H12 1 0.93417362 0.08885360 0.58693104 1 0 0.095808 0 0.952599 0 0 0.10456 0 1.016149 0 0 0.107597 0 1.015376 0 0 0.098552 0.10227 0 1.017052 0
|
| 61 |
+
H H13 1 0.97634132 0.08908220 0.91324562 1 0 0.09552 0 0.953386 0 0 0.104176 0 1.017197 0 0 0.107193 0 1.016459 0 0 0.098477 0.101929 0 1.018051 0
|
| 62 |
+
H H14 1 0.43138806 0.03566137 0.44916472 1 0 0.109937 0 0.988122 0 0 0.11636 0 1.055191 0 0 0.120801 0 1.051075 0 0 0.104657 0.113231 0 1.058051 0
|
| 63 |
+
H H15 1 0.53332491 0.03565782 0.05115443 1 0 0.110622 0 0.987513 0 0 0.117285 0 1.054202 0 0 0.121633 0 1.050245 0 0 0.104891 0.114195 0 1.057015 0
|
| 64 |
+
H H16 1 0.56861525 0.96434131 0.55083508 1 0 0.109947 0 0.988138 0 0 0.116402 0 1.055158 0 0 0.120846 0 1.051042 0 0 0.104689 0.113275 0 1.058016 0
|
| 65 |
+
H H17 1 0.46667383 0.96434095 0.94884591 1 0 0.11068 0 0.987502 0 0 0.117361 0 1.054142 0 0 0.121705 0 1.050195 0 0 0.10492 0.114267 0 1.056966 0
|
| 66 |
+
H H18 1 0.35355565 0.19947431 0.34086656 1 0 0.10778 0 0.948888 0 0 0.116793 0 1.010493 0 0 0.11964 0 1.009572 0 0 0.105214 0.114738 0 1.011196 0
|
| 67 |
+
H H19 1 0.44786756 0.19955191 0.15948011 1 0 0.107619 0 0.949706 0 0 0.117143 0 1.010689 0 0 0.120003 0 1.009693 0 0 0.105023 0.115078 0 1.011403 0
|
| 68 |
+
H H20 1 0.64644645 0.80052641 0.65913461 1 0 0.107788 0 0.948897 0 0 0.116811 0 1.010478 0 0 0.119661 0 1.009554 0 0 0.10523 0.114758 0 1.01118 0
|
| 69 |
+
H H21 1 0.55213128 0.80044882 0.84052074 1 0 0.107587 0 0.949768 0 0 0.117115 0 1.01076 0 0 0.119977 0 1.00976 0 0 0.105 0.115049 0 1.011471 0
|
| 70 |
+
H H22 1 0.38404321 0.78772911 0.03591895 1 0 0.120712 0 0.974246 0 0 0.125583 0 1.041813 0 0 0.128705 0 1.041289 0 0 0.110112 0.123386 0 1.042257 0
|
| 71 |
+
H H23 1 0.82863950 0.78700202 0.46446044 1 0 0.120311 0 0.974914 0 0 0.125684 0 1.041889 0 0 0.128784 0 1.041408 0 0 0.110034 0.123493 0 1.042329 0
|
| 72 |
+
H H24 1 0.61595553 0.21226966 0.96408139 1 0 0.120721 0 0.974321 0 0 0.125593 0 1.04187 0 0 0.128714 0 1.041349 0 0 0.110126 0.123397 0 1.042314 0
|
| 73 |
+
H H25 1 0.17136806 0.21299870 0.53553968 1 0 0.120408 0 0.974924 0 0 0.125759 0 1.041894 0 0 0.128857 0 1.041415 0 0 0.110071 0.123571 0 1.042323 0
|
| 74 |
+
H H26 1 0.43436580 0.92713842 0.12872032 1 0 0.104469 0 0.957672 0 0 0.114441 0 1.016721 0 0 0.116706 0 1.015559 0 0 0.111707 0.112845 0 1.017431 0
|
| 75 |
+
H H27 1 0.63906585 0.92694697 0.37181599 1 0 0.104753 0 0.956536 0 0 0.11462 0 1.015826 0 0 0.116987 0 1.014526 0 0 0.11189 0.112978 0 1.016596 0
|
| 76 |
+
H H28 1 0.56564082 0.07285546 0.87128017 1 0 0.104495 0 0.957568 0 0 0.114413 0 1.016702 0 0 0.11668 0 1.015538 0 0 0.111692 0.112817 0 1.017412 0
|
| 77 |
+
H H29 1 0.36093596 0.07305865 0.62818738 1 0 0.104633 0 0.956601 0 0 0.114543 0 1.015865 0 0 0.11691 0 1.014563 0 0 0.111862 0.112901 0 1.016633 0
|
| 78 |
+
H H30 1 0.43133485 0.86877933 0.27640058 1 0 0.102142 0 0.966347 0 0 0.110465 0 1.02928 0 0 0.112194 0 1.031172 0 0 0.106805 0.109311 0 1.028013 0
|
| 79 |
+
H H31 1 0.70033247 0.86899166 0.22403412 1 0 0.102587 0 0.966718 0 0 0.111642 0 1.028667 0 0 0.113392 0 1.030522 0 0 0.10744 0.110479 0 1.027416 0
|
| 80 |
+
H H32 1 0.56867009 0.13121357 0.72359890 1 0 0.102106 0 0.96634 0 0 0.110413 0 1.029298 0 0 0.112142 0 1.03119 0 0 0.1068 0.109259 0 1.02803 0
|
| 81 |
+
H H33 1 0.29966618 0.13101591 0.77596884 1 0 0.10262 0 0.966697 0 0 0.11166 0 1.028656 0 0 0.113413 0 1.030505 0 0 0.107444 0.110496 0 1.027406 0
|
| 82 |
+
H H34 1 0.37405445 0.67558710 0.32423858 1 0 0.085653 0 0.940037 0 0 0.090999 0 1.007431 0 0 0.093615 0 1.005589 0 0 0.112066 0.089095 0 1.008702 0
|
| 83 |
+
H H35 1 0.95055450 0.67573185 0.17595034 1 0 0.085714 0 0.939971 0 0 0.091628 0 1.00662 0 0 0.094223 0 1.004826 0 0 0.112286 0.089721 0 1.007894 0
|
| 84 |
+
H H36 1 0.62594479 0.32441070 0.67576057 1 0 0.085636 0 0.940065 0 0 0.090995 0 1.007452 0 0 0.093609 0 1.005611 0 0 0.112079 0.089089 0 1.008722 0
|
| 85 |
+
H H37 1 0.04944044 0.32427670 0.82404932 1 0 0.085792 0 0.940107 0 0 0.091702 0 1.006733 0 0 0.094294 0 1.004944 0 0 0.112322 0.089797 0 1.008006 0
|
| 86 |
+
H H38 1 0.36030514 0.61140732 0.89576627 1 0 0.280374 0 0.909315 0 0 0.26663 0 0.983081 0 0 0.27193 0 0.978496 0 0 0.29654 0.263135 0 0.985795 0
|
| 87 |
+
H H39 1 0.02873906 0.61118847 0.60433419 1 0 0.279864 0 0.91003 0 0 0.266415 0 0.983082 0 0 0.271751 0 0.97846 0 0 0.296742 0.262895 0 0.985823 0
|
| 88 |
+
H H40 1 0.63969311 0.38859243 0.10423408 1 0 0.280366 0 0.909322 0 0 0.266627 0 0.983086 0 0 0.27193 0 0.978496 0 0 0.296557 0.263132 0 0.985802 0
|
| 89 |
+
H H41 1 0.97126394 0.38880834 0.39566470 1 0 0.279845 0 0.910076 0 0 0.266384 0 0.983144 0 0 0.271719 0 0.978523 0 0 0.296718 0.262864 0 0.985884 0
|
| 90 |
+
H H42 1 0.21720057 0.73924831 0.94418921 1 0 0.288645 0 0.913252 0 0 0.277983 0 0.980552 0 0 0.28253 0 0.977152 0 0 0.300427 0.274856 0 0.982778 0
|
| 91 |
+
H H43 1 0.04356547 0.73907335 0.55583220 1 0 0.288895 0 0.912327 0 0 0.277958 0 0.980125 0 0 0.282506 0 0.976709 0 0 0.300394 0.274839 0 0.982359 0
|
| 92 |
+
H H44 1 0.78279986 0.26075144 0.05581036 1 0 0.288641 0 0.913258 0 0 0.277978 0 0.980569 0 0 0.282525 0 0.97717 0 0 0.300431 0.274852 0 0.982795 0
|
| 93 |
+
H H45 1 0.95643704 0.26092444 0.44416668 1 0 0.288924 0 0.912294 0 0 0.277984 0 0.980089 0 0 0.28253 0 0.976676 0 0 0.300399 0.274864 0 0.982322 0
|
| 94 |
+
C C46 1 0.08567710 0.06590394 0.33508640 1 0 -0.076681 0 3.715941 0 0 -0.100949 0 3.96351 0 0 -0.100697 0 3.981417 0 0 -0.08514 -0.100914 0 3.951528 0
|
| 95 |
+
C C47 1 0.84940529 0.06560267 0.16496809 1 0 -0.077999 0 3.717047 0 0 -0.101305 0 3.964572 0 0 -0.101101 0 3.982471 0 0 -0.085247 -0.101292 0 3.952549 0
|
| 96 |
+
C C48 1 0.91432283 0.93409679 0.66491436 1 0 -0.076759 0 3.715947 0 0 -0.101052 0 3.963452 0 0 -0.100799 0 3.981368 0 0 -0.0852 -0.101009 0 3.951477 0
|
| 97 |
+
C C49 1 0.15059720 0.93439512 0.83503198 1 0 -0.077942 0 3.717123 0 0 -0.10123 0 3.964631 0 0 -0.101032 0 3.982534 0 0 -0.085215 -0.101218 0 3.952608 0
|
| 98 |
+
C C50 1 0.12990199 0.97328196 0.39610827 1 0 -0.072875 0 3.730589 0 0 -0.095158 0 3.983003 0 0 -0.09589 0 4.002346 0 0 -0.085819 -0.094794 0 3.97015 0
|
| 99 |
+
C C51 1 0.89749787 0.97306194 0.10386331 1 0 -0.071951 0 3.732325 0 0 -0.094363 0 3.984128 0 0 -0.095144 0 4.003564 0 0 -0.086075 -0.094015 0 3.97122 0
|
| 100 |
+
C C52 1 0.87010597 0.02671583 0.60389016 1 0 -0.072982 0 3.730567 0 0 -0.095199 0 3.982999 0 0 -0.09598 0 4.002318 0 0 -0.085824 -0.094844 0 3.970152 0
|
| 101 |
+
C C53 1 0.10249967 0.02693487 0.89613662 1 0 -0.072036 0 3.732479 0 0 -0.094466 0 3.984299 0 0 -0.095258 0 4.003722 0 0 -0.086118 -0.09412 0 3.971397 0
|
| 102 |
+
C C54 1 0.25743762 0.95923602 0.43621742 1 0 -0.059432 0 3.763026 0 0 -0.037433 0 3.993997 0 0 -0.043546 0 4.015745 0 0 -0.017431 -0.033344 0 3.979412 0
|
| 103 |
+
C C55 1 0.78380977 0.95915302 0.06381861 1 0 -0.060469 0 3.76457 0 0 -0.037906 0 3.994963 0 0 -0.043991 0 4.016639 0 0 -0.016954 -0.033885 0 3.980498 0
|
| 104 |
+
C C56 1 0.74256715 0.04076373 0.56378357 1 0 -0.059069 0 3.762946 0 0 -0.037128 0 3.993889 0 0 -0.043244 0 4.015654 0 0 -0.017363 -0.033039 0 3.979303 0
|
| 105 |
+
C C57 1 0.21618314 0.04084868 0.93618209 1 0 -0.060451 0 3.764561 0 0 -0.037875 0 3.994938 0 0 -0.043913 0 4.016551 0 0 -0.016952 -0.033855 0 3.980474 0
|
| 106 |
+
C C58 1 0.33666456 0.04198145 0.41613028 1 0 -0.092406 0 3.743924 0 0 -0.114429 0 3.994543 0 0 -0.115293 0 4.012347 0 0 -0.088354 -0.113715 0 3.982263 0
|
| 107 |
+
C C59 1 0.62189281 0.04191957 0.08410394 1 0 -0.092686 0 3.745761 0 0 -0.114899 0 3.996086 0 0 -0.115709 0 4.013943 0 0 -0.088513 -0.114197 0 3.9838 0
|
| 108 |
+
C C60 1 0.66333926 0.95802026 0.58386892 1 0 -0.09252 0 3.744016 0 0 -0.114554 0 3.994655 0 0 -0.115422 0 4.012461 0 0 -0.088405 -0.113837 0 3.982372 0
|
| 109 |
+
C C61 1 0.37810383 0.95808116 0.91589888 1 0 -0.092773 0 3.745743 0 0 -0.114984 0 3.996072 0 0 -0.115809 0 4.013915 0 0 -0.088527 -0.114283 0 3.983783 0
|
| 110 |
+
C C62 1 0.29287641 0.13443305 0.35545534 1 0 -0.0626 0 3.71869 0 0 -0.085843 0 3.96745 0 0 -0.085988 0 3.986846 0 0 -0.082941 -0.085463 0 3.953969 0
|
| 111 |
+
C C63 1 0.57352911 0.13437077 0.14480489 1 0 -0.064036 0 3.720611 0 0 -0.087692 0 3.969834 0 0 -0.08785 0 3.98924 0 0 -0.083789 -0.087272 0 3.956304 0
|
| 112 |
+
C C64 1 0.70712573 0.86556767 0.64454286 1 0 -0.062622 0 3.718809 0 0 -0.08592 0 3.967541 0 0 -0.086063 0 3.986931 0 0 -0.083001 -0.08554 0 3.954059 0
|
| 113 |
+
C C65 1 0.42647034 0.86563093 0.85519468 1 0 -0.063983 0 3.720554 0 0 -0.087665 0 3.9698 0 0 -0.087821 0 3.989203 0 0 -0.083776 -0.08724 0 3.956261 0
|
| 114 |
+
C C66 1 0.16837310 0.14593271 0.31363893 1 0 -0.073519 0 3.760278 0 0 -0.046289 0 3.985503 0 0 -0.053457 0 4.007396 0 0 -0.01743 -0.041671 0 3.970739 0
|
| 115 |
+
C C67 1 0.68674081 0.14577855 0.18650112 1 0 -0.071778 0 3.759104 0 0 -0.045265 0 3.984944 0 0 -0.052416 0 4.00686 0 0 -0.016794 -0.040665 0 3.970187 0
|
| 116 |
+
C C68 1 0.83162902 0.85406801 0.68636046 1 0 -0.073519 0 3.760306 0 0 -0.046151 0 3.98533 0 0 -0.053314 0 4.007219 0 0 -0.017362 -0.041533 0 3.970566 0
|
| 117 |
+
C C69 1 0.31325962 0.85422120 0.81349845 1 0 -0.07179 0 3.759123 0 0 -0.045273 0 3.984949 0 0 -0.05242 0 4.006862 0 0 -0.016804 -0.040671 0 3.970189 0
|
| 118 |
+
C C70 1 0.12416784 0.24737074 0.24905745 1 0 0.668258 0 3.877362 0 0 0.61764 0 4.163481 0 0 0.653194 0 4.153917 0 0 0.21808 0.593431 0 4.169475 0
|
| 119 |
+
C C71 1 0.62967085 0.24741043 0.25101813 1 0 0.667184 0 3.877179 0 0 0.616884 0 4.163169 0 0 0.652428 0 4.153642 0 0 0.217769 0.59268 0 4.16913 0
|
| 120 |
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C C72 1 0.87583050 0.75263096 0.75094399 1 0 0.668196 0 3.877398 0 0 0.617551 0 4.163509 0 0 0.653097 0 4.15395 0 0 0.21804 0.593342 0 4.169502 0
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| 121 |
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C C73 1 0.37032959 0.75258931 0.74898084 1 0 0.667017 0 3.877296 0 0 0.616745 0 4.163267 0 0 0.652287 0 4.153737 0 0 0.217756 0.592539 0 4.169226 0
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| 122 |
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C C74 1 0.31532662 0.85642769 0.49878501 1 0 0.625214 0 3.921297 0 0 0.580358 0 4.204853 0 0 0.613934 0 4.198747 0 0 0.193254 0.557651 0 4.208368 0
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| 123 |
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C C75 1 0.82840257 0.85649429 0.00111701 1 0 0.625712 0 3.917874 0 0 0.580569 0 4.201655 0 0 0.614135 0 4.195555 0 0 0.193354 0.557881 0 4.205166 0
|
| 124 |
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C C76 1 0.68467317 0.14357108 0.50121763 1 0 0.62494 0 3.921499 0 0 0.580176 0 4.204941 0 0 0.613751 0 4.198843 0 0 0.193221 0.557469 0 4.208454 0
|
| 125 |
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C C77 1 0.17158987 0.14350839 0.99888251 1 0 0.625711 0 3.917838 0 0 0.580546 0 4.20164 0 0 0.614098 0 4.195538 0 0 0.193336 0.557857 0 4.205149 0
|
| 126 |
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C C78 1 0.22690372 0.49039537 0.99622220 1 0 0.294416 0 3.800847 0 0 0.254037 0 4.09865 0 0 0.273635 0 4.110829 0 0 0.215035 0.24086 0 4.09091 0
|
| 127 |
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C C79 1 0.28294125 0.49008129 0.50389424 1 0 0.292015 0 3.804361 0 0 0.251747 0 4.101937 0 0 0.271284 0 4.11422 0 0 0.213928 0.238592 0 4.094166 0
|
| 128 |
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C C80 1 0.77309295 0.50960536 0.00377763 1 0 0.294608 0 3.800545 0 0 0.254146 0 4.098454 0 0 0.273737 0 4.110643 0 0 0.215087 0.240968 0 4.090715 0
|
| 129 |
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C C81 1 0.71705968 0.50991748 0.49610474 1 0 0.292132 0 3.80457 0 0 0.251981 0 4.102036 0 0 0.271532 0 4.114298 0 0 0.213975 0.238827 0 4.094265 0
|
| 130 |
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C C82 1 0.30061740 0.58025301 0.08725450 1 0 0.228993 0 3.720042 0 0 0.187596 0 3.992194 0 0 0.202298 0 4.003523 0 0 0.23528 0.177228 0 3.985468 0
|
| 131 |
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C C83 1 0.11957214 0.57983838 0.41283589 1 0 0.226831 0 3.721732 0 0 0.185886 0 3.992891 0 0 0.200614 0 4.004247 0 0 0.234425 0.175568 0 3.986072 0
|
| 132 |
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C C84 1 0.69937662 0.41974869 0.91274432 1 0 0.229026 0 3.719953 0 0 0.187581 0 3.992175 0 0 0.202282 0 4.003505 0 0 0.235295 0.177265 0 3.985381 0
|
| 133 |
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C C85 1 0.88043267 0.42016136 0.58716213 1 0 0.226754 0 3.721637 0 0 0.185846 0 3.992778 0 0 0.200573 0 4.004136 0 0 0.234428 0.175533 0 3.985957 0
|
| 134 |
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C C86 1 0.34632674 0.66277511 0.13245059 1 0 0.158817 0 3.780165 0 0 0.157531 0 4.028407 0 0 0.161817 0 4.04742 0 0 0.119792 0.153819 0 4.016475 0
|
| 135 |
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C C87 1 0.99132181 0.66237279 0.36771281 1 0 0.159213 0 3.779236 0 0 0.158519 0 4.025979 0 0 0.162787 0 4.044991 0 0 0.120139 0.154801 0 4.014044 0
|
| 136 |
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C C88 1 0.65367031 0.33722268 0.86754993 1 0 0.158888 0 3.779986 0 0 0.157615 0 4.02824 0 0 0.161906 0 4.047249 0 0 0.119814 0.153888 0 4.0163 0
|
| 137 |
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C C89 1 0.00867970 0.33762695 0.63228786 1 0 0.159146 0 3.779275 0 0 0.15843 0 4.026075 0 0 0.1627 0 4.045085 0 0 0.120074 0.154703 0 4.014152 0
|
| 138 |
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C C90 1 0.38136978 0.76706771 0.10007980 1 0 -0.115688 0 3.66025 0 0 -0.139413 0 3.911374 0 0 -0.143703 0 3.929734 0 0 -0.074973 -0.136326 0 3.899921 0
|
| 139 |
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C C91 1 0.85198388 0.76658684 0.40025123 1 0 -0.116239 0 3.658379 0 0 -0.140533 0 3.909134 0 0 -0.144823 0 3.927512 0 0 -0.075575 -0.137445 0 3.897681 0
|
| 140 |
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C C92 1 0.61863053 0.23293008 0.89992045 1 0 -0.11583 0 3.66036 0 0 -0.139524 0 3.911463 0 0 -0.143816 0 3.929821 0 0 -0.075022 -0.136439 0 3.900015 0
|
| 141 |
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C C93 1 0.14802102 0.23341487 0.59974848 1 0 -0.116292 0 3.658225 0 0 -0.140566 0 3.909029 0 0 -0.144857 0 3.92741 0 0 -0.07555 -0.137479 0 3.897581 0
|
| 142 |
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C C94 1 0.41132290 0.84319157 0.15220084 1 0 0.016418 0 3.67642 0 0 -0.000301 0 3.922623 0 0 0.00279 0 3.939868 0 0 -0.056849 -0.002117 0 3.911242 0
|
| 143 |
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C C95 1 0.74599626 0.84299335 0.34821021 1 0 0.016759 0 3.674674 0 0 -7.1e-05 0 3.92143 0 0 0.002962 0 3.938627 0 0 -0.056958 -0.001863 0 3.910089 0
|
| 144 |
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C C96 1 0.58867947 0.15680427 0.84779992 1 0 0.016563 0 3.676237 0 0 -0.000146 0 3.922484 0 0 0.002946 0 3.939722 0 0 -0.05676 -0.001963 0 3.911104 0
|
| 145 |
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C C97 1 0.25400109 0.15701031 0.65179183 1 0 0.016932 0 3.67467 0 0 6.4e-05 0 3.921402 0 0 0.003097 0 3.938601 0 0 -0.056921 -0.001728 0 3.910061 0
|
| 146 |
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C C98 1 0.40950813 0.81153128 0.23366060 1 0 -0.107482 0 3.714696 0 0 -0.121496 0 3.96509 0 0 -0.127043 0 3.986483 0 0 -0.075863 -0.118354 0 3.950222 0
|
| 147 |
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C C99 1 0.77939183 0.81154096 0.26669898 1 0 -0.108247 0 3.716478 0 0 -0.122971 0 3.967258 0 0 -0.128527 0 3.988657 0 0 -0.076413 -0.119822 0 3.952368 0
|
| 148 |
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C C100 1 0.59049751 0.18846456 0.76633989 1 0 -0.107457 0 3.714586 0 0 -0.121438 0 3.965002 0 0 -0.126985 0 3.986397 0 0 -0.075896 -0.118294 0 3.950131 0
|
| 149 |
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C C101 1 0.22060664 0.18846270 0.73330178 1 0 -0.108291 0 3.716498 0 0 -0.122991 0 3.967277 0 0 -0.128546 0 3.988679 0 0 -0.076426 -0.119842 0 3.952391 0
|
| 150 |
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C C102 1 0.37650997 0.70419127 0.26091761 1 0 0.149585 0 3.677638 0 0 0.120531 0 3.930086 0 0 0.127329 0 3.946219 0 0 0.054369 0.116698 0 3.918214 0
|
| 151 |
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C C103 1 0.91960285 0.70418659 0.23930881 1 0 0.150399 0 3.67731 0 0 0.120779 0 3.929842 0 0 0.127567 0 3.945964 0 0 0.054704 0.116958 0 3.917973 0
|
| 152 |
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C C104 1 0.62349034 0.29580653 0.73908264 1 0 0.149451 0 3.677653 0 0 0.120385 0 3.93013 0 0 0.127182 0 3.946265 0 0 0.054282 0.116553 0 3.918253 0
|
| 153 |
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C C105 1 0.08039294 0.29581805 0.76069272 1 0 0.150146 0 3.677429 0 0 0.120528 0 3.929971 0 0 0.127315 0 3.946095 0 0 0.054584 0.116708 0 3.9181 0
|
| 154 |
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S S106 1 0.18849000 0.46219248 0.90510146 1 0 -0.445149 0 2.041979 0 0 -0.420515 0 2.389205 0 0 -0.438662 0 2.378905 0 0 -0.191467 -0.407525 0 2.396637 0
|
| 155 |
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S S107 1 0.34930578 0.46208983 0.59504583 1 0 -0.444089 0 2.044036 0 0 -0.419305 0 2.390827 0 0 -0.43736 0 2.380477 0 0 -0.190567 -0.406375 0 2.398329 0
|
| 156 |
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S S108 1 0.81150836 0.53780922 0.09489820 1 0 -0.445265 0 2.041965 0 0 -0.420593 0 2.389217 0 0 -0.438741 0 2.378921 0 0 -0.191531 -0.407605 0 2.396649 0
|
| 157 |
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S S109 1 0.65069772 0.53790601 0.40495186 1 0 -0.44414 0 2.044146 0 0 -0.419369 0 2.39088 0 0 -0.43743 0 2.380525 0 0 -0.190584 -0.40644 0 2.398382 0
|
| 158 |
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N N110 1 0.24988031 0.49380138 0.12425425 1 0 -0.268035 0 3.198185 0 0 -0.218731 0 3.491364 0 0 -0.231568 0 3.504818 0 0 -0.230216 -0.210188 0 3.482803 0
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| 159 |
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N N111 1 0.25683968 0.49345564 0.37581935 1 0 -0.266785 0 3.196995 0 0 -0.217686 0 3.489953 0 0 -0.23054 0 3.503398 0 0 -0.22981 -0.209159 0 3.481382 0
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| 160 |
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|
| 161 |
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|
| 162 |
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N N114 1 0.20482765 0.43748615 0.06876780 1 0 -0.276555 0 3.170616 0 0 -0.21154 0 3.462523 0 0 -0.230308 0 3.476143 0 0 -0.229684 -0.199478 0 3.454335 0
|
| 163 |
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|
| 164 |
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N N116 1 0.79517012 0.56251458 0.93123136 1 0 -0.276646 0 3.170672 0 0 -0.211587 0 3.462588 0 0 -0.230355 0 3.476208 0 0 -0.229704 -0.199527 0 3.454404 0
|
| 165 |
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N N117 1 0.64191308 0.56279850 0.56866256 1 0 -0.276786 0 3.170834 0 0 -0.212013 0 3.463249 0 0 -0.230756 0 3.476868 0 0 -0.229724 -0.199966 0 3.455069 0
|
| 166 |
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N N118 1 0.29028805 0.57927601 0.00747023 1 0 0.008107 0 3.551874 0 0 0.088066 0 3.779792 0 0 0.074448 0 3.800818 0 0 -0.144391 0.097066 0 3.766033 0
|
| 167 |
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N N119 1 0.13071402 0.57889168 0.49262807 1 0 0.011729 0 3.553062 0 0 0.091605 0 3.780466 0 0 0.077982 0 3.801583 0 0 -0.143018 0.100592 0 3.76664 0
|
| 168 |
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N N120 1 0.70971022 0.42072374 0.99252832 1 0 0.008128 0 3.551685 0 0 0.088135 0 3.779642 0 0 0.074519 0 3.800673 0 0 -0.144348 0.09712 0 3.76587 0
|
| 169 |
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N N121 1 0.86928958 0.42110612 0.50737013 1 0 0.011717 0 3.553088 0 0 0.091532 0 3.780478 0 0 0.077904 0 3.801592 0 0 -0.143008 0.100517 0 3.76665 0
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| 170 |
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N N122 1 0.32467208 0.66139397 0.94939656 1 0 -0.495419 0 2.942552 0 0 -0.501257 0 3.186209 0 0 -0.509403 0 3.188183 0 0 -0.491127 -0.495162 0 3.18485 0
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| 171 |
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N N123 1 0.01414890 0.66106637 0.55070712 1 0 -0.49594 0 2.943209 0 0 -0.502141 0 3.188115 0 0 -0.510306 0 3.190027 0 0 -0.491517 -0.496032 0 3.186797 0
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| 172 |
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N N124 1 0.67532726 0.33860578 0.05060369 1 0 -0.495388 0 2.942516 0 0 -0.501247 0 3.186177 0 0 -0.509394 0 3.188151 0 0 -0.491143 -0.495153 0 3.184821 0
|
| 173 |
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N N125 1 0.98585410 0.33893044 0.44929176 1 0 -0.495952 0 2.943324 0 0 -0.502107 0 3.188195 0 0 -0.510273 0 3.190112 0 0 -0.491479 -0.495999 0 3.186876 0
|
| 174 |
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N N126 1 0.34431166 0.63225732 0.21186815 1 0 -0.350946 0 3.271396 0 0 -0.283763 0 3.532158 0 0 -0.300189 0 3.549327 0 0 -0.315173 -0.272126 0 3.519928 0
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| 175 |
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N N127 1 0.02382671 0.63208591 0.28824581 1 0 -0.352267 0 3.269098 0 0 -0.284973 0 3.529106 0 0 -0.30136 0 3.546253 0 0 -0.315435 -0.273368 0 3.516892 0
|
| 176 |
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N N128 1 0.65568779 0.36774438 0.78813201 1 0 -0.350898 0 3.271229 0 0 -0.283727 0 3.532022 0 0 -0.300152 0 3.549189 0 0 -0.31513 -0.272089 0 3.519793 0
|
| 177 |
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N N129 1 0.97616960 0.36791775 0.71175334 1 0 -0.352077 0 3.269116 0 0 -0.284782 0 3.529139 0 0 -0.301166 0 3.54628 0 0 -0.315353 -0.273176 0 3.516927 0
|
| 178 |
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O O130 1 0.42316121 0.85319979 0.53692878 1 0 -0.599234 0 1.947963 0 0 -0.545038 0 2.175682 0 0 -0.570862 0 2.168832 0 0 -0.312751 -0.526846 0 2.179674 0
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| 179 |
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O O131 1 0.72355835 0.85338099 0.96309714 1 0 -0.598684 0 1.943346 0 0 -0.544794 0 2.171417 0 0 -0.570577 0 2.164488 0 0 -0.312712 -0.526634 0 2.175457 0
|
| 180 |
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O O132 1 0.57683224 0.14680289 0.46307660 1 0 -0.599157 0 1.948033 0 0 -0.544985 0 2.175703 0 0 -0.570811 0 2.168857 0 0 -0.312729 -0.526794 0 2.179694 0
|
| 181 |
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O O133 1 0.27643307 0.14662365 0.03690535 1 0 -0.598623 0 1.943276 0 0 -0.54474 0 2.17139 0 0 -0.57053 0 2.164468 0 0 -0.312666 -0.526576 0 2.175427 0
|
| 182 |
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O O134 1 0.25539991 0.76980548 0.51055110 1 0 -0.65613 0 2.035651 0 0 -0.588952 0 2.295447 0 0 -0.617669 0 2.284556 0 0 -0.335108 -0.56902 0 2.302275 0
|
| 183 |
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O O135 1 0.97489904 0.76985469 0.98910566 1 0 -0.656865 0 2.035771 0 0 -0.58964 0 2.296114 0 0 -0.618326 0 2.285152 0 0 -0.335475 -0.569712 0 2.302951 0
|
| 184 |
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O O136 1 0.74460042 0.23019231 0.48944796 1 0 -0.65607 0 2.035678 0 0 -0.588927 0 2.295471 0 0 -0.61762 0 2.284535 0 0 -0.335115 -0.568994 0 2.302301 0
|
| 185 |
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O O137 1 0.02509471 0.23014310 0.01089632 1 0 -0.656915 0 2.035826 0 0 -0.589668 0 2.296173 0 0 -0.618352 0 2.285217 0 0 -0.335478 -0.569752 0 2.303043 0
|
| 186 |
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O O138 1 0.05486158 0.23026776 0.19346728 1 0 -0.599302 0 2.066579 0 0 -0.525681 0 2.325566 0 0 -0.554806 0 2.311953 0 0 -0.307399 -0.505337 0 2.334186 0
|
| 187 |
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O O139 1 0.71554073 0.22974789 0.30690842 1 0 -0.598734 0 2.066847 0 0 -0.525514 0 2.326178 0 0 -0.554624 0 2.312563 0 0 -0.307535 -0.505166 0 2.334787 0
|
| 188 |
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O O140 1 0.94513518 0.76973492 0.80653426 1 0 -0.599286 0 2.066591 0 0 -0.5257 0 2.325613 0 0 -0.554821 0 2.312003 0 0 -0.307435 -0.505357 0 2.334231 0
|
| 189 |
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O O141 1 0.28445766 0.77024502 0.69309219 1 0 -0.598644 0 2.066867 0 0 -0.525473 0 2.326221 0 0 -0.554579 0 2.312604 0 0 -0.307539 -0.505123 0 2.334826 0
|
| 190 |
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O O142 1 0.15779612 0.34526001 0.25170207 1 0 -0.653572 0 2.121449 0 0 -0.591235 0 2.404625 0 0 -0.616577 0 2.388059 0 0 -0.328147 -0.573537 0 2.415324 0
|
| 191 |
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O O143 1 0.49886636 0.34593579 0.24801827 1 0 -0.653117 0 2.118815 0 0 -0.590627 0 2.401137 0 0 -0.615939 0 2.384604 0 0 -0.327722 -0.572997 0 2.411917 0
|
| 192 |
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O O144 1 0.84220333 0.65474169 0.74829750 1 0 -0.653532 0 2.121502 0 0 -0.591171 0 2.404628 0 0 -0.616529 0 2.388109 0 0 -0.328102 -0.573471 0 2.415325 0
|
| 193 |
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O O145 1 0.50114035 0.65406885 0.75197998 1 0 -0.653011 0 2.118863 0 0 -0.590492 0 2.401095 0 0 -0.61583 0 2.384629 0 0 -0.327705 -0.572878 0 2.411908 0
|
qmof_database/relaxed_structures/qmof-78cf9c6.cif
ADDED
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Zn3H23C38BrO13
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 21.67643865
|
| 5 |
+
_cell_length_b 21.67615551
|
| 6 |
+
_cell_length_c 23.47818058
|
| 7 |
+
_cell_angle_alpha 62.06056518
|
| 8 |
+
_cell_angle_beta 62.05923054
|
| 9 |
+
_cell_angle_gamma 89.19522180
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Zn3H23C38BrO13
|
| 12 |
+
_chemical_formula_sum 'Zn6 H46 C76 Br2 O26'
|
| 13 |
+
_cell_volume 8305.88431207
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Zn Zn0 1 0.49896105 0.05951122 0.50037126 1 1.305797 0 0.717589 0.942295 0 2.181644 0
|
| 35 |
+
Zn Zn1 1 0.03934810 0.03953188 0.42314744 1 1.309345 0 0.71922 0.954964 0 2.139638 0
|
| 36 |
+
Zn Zn2 1 0.96049093 0.96070381 0.57678360 1 1.307477 0 0.719419 0.955231 0 2.139218 0
|
| 37 |
+
Zn Zn3 1 0.94047985 0.50103288 0.49964919 1 1.306286 0 0.71763 0.942351 0 2.181223 0
|
| 38 |
+
Zn Zn4 1 0.49850221 0.93376566 0.50386491 1 1.306512 0 0.719514 0.952314 0 2.146143 0
|
| 39 |
+
Zn Zn5 1 0.06621043 0.50149159 0.49615182 1 1.306327 0 0.71947 0.952248 0 2.146221 0
|
| 40 |
+
H H6 1 0.26105218 0.69362122 0.12755415 1 0.10694 0 0.10895 0.112933 0 0.984106 0
|
| 41 |
+
H H7 1 0.75480080 0.27549198 0.11832026 1 0.083408 0 0.112618 0.131852 0 0.98336 0
|
| 42 |
+
H H8 1 0.72449410 0.24520266 0.88169497 1 0.083128 0 0.112643 0.131858 0 0.983534 0
|
| 43 |
+
H H9 1 0.95199490 0.43842784 0.72847475 1 0.105854 0 0.109544 0.115922 0 0.983859 0
|
| 44 |
+
H H10 1 0.56154262 0.04799537 0.27154586 1 0.105229 0 0.10951 0.115953 0 0.983792 0
|
| 45 |
+
H H11 1 0.88866291 0.37098723 0.86901033 1 0.072159 0 0.107017 0.112525 0 0.987725 0
|
| 46 |
+
H H12 1 0.62899604 0.11132487 0.13100491 1 0.072136 0 0.107013 0.112498 0 0.987723 0
|
| 47 |
+
H H13 1 0.30603338 0.73897349 0.87245836 1 0.107181 0 0.108899 0.113123 0 0.983921 0
|
| 48 |
+
H H14 1 0.26158155 0.85206543 0.58738455 1 0.087042 0 0.110202 0.114407 0 0.985179 0
|
| 49 |
+
H H15 1 0.14793481 0.73837573 0.41270204 1 0.086421 0 0.110396 0.114455 0 0.985039 0
|
| 50 |
+
H H16 1 0.13984331 0.85632728 0.60496277 1 0.080934 0 0.110169 0.115471 0 0.984013 0
|
| 51 |
+
H H17 1 0.14368902 0.86012383 0.39509367 1 0.081194 0 0.110095 0.115282 0 0.983925 0
|
| 52 |
+
H H18 1 0.21161812 0.14361931 0.47292406 1 0.086537 0 0.107445 0.099386 0 0.960907 0
|
| 53 |
+
H H19 1 0.85641672 0.78849327 0.52683438 1 0.089121 0 0.107498 0.099175 0 0.961245 0
|
| 54 |
+
H H20 1 0.36520588 0.13612282 0.37876619 1 0.092692 0 0.099515 0.121206 0 0.981783 0
|
| 55 |
+
H H21 1 0.86380695 0.63488746 0.62107940 1 0.079 0 0.099441 0.121247 0 0.981317 0
|
| 56 |
+
H H22 1 0.18562425 0.61708604 0.26843987 1 0.09301 0 0.109473 0.116978 0 0.992584 0
|
| 57 |
+
H H23 1 0.38257601 0.81436270 0.73157754 1 0.090503 0 0.109222 0.116934 0 0.991817 0
|
| 58 |
+
H H24 1 0.33273007 0.13881789 0.46294376 1 0.062635 0 0.102925 0.12388 0 0.968721 0
|
| 59 |
+
H H25 1 0.86120737 0.66735102 0.53685902 1 0.059482 0 0.102963 0.123628 0 0.969433 0
|
| 60 |
+
H H26 1 0.99193872 0.62397376 0.25968060 1 0.068013 0 0.109648 0.114825 0 0.987772 0
|
| 61 |
+
H H27 1 0.37635292 0.00805476 0.74031723 1 0.069755 0 0.109697 0.115242 0 0.987238 0
|
| 62 |
+
H H28 1 0.06652935 0.70067400 0.11856969 1 0.067656 0 0.108625 0.112279 0 0.985538 0
|
| 63 |
+
H H29 1 0.75432488 0.13237616 0.36534766 1 0.060482 0 0.099017 0.114302 0 0.981031 0
|
| 64 |
+
H H30 1 0.29973705 0.93347622 0.88146011 1 0.067529 0 0.108663 0.112366 0 0.985501 0
|
| 65 |
+
H H31 1 0.65264667 0.85416859 0.59093391 1 0.077716 0 0.105633 0.110765 0 0.989671 0
|
| 66 |
+
H H32 1 0.14584217 0.34728189 0.40923444 1 0.083659 0 0.105665 0.110676 0 0.989804 0
|
| 67 |
+
H H33 1 0.75938584 0.86222593 0.60341273 1 0.100456 0 0.091995 0.094995 0 1.04836 0
|
| 68 |
+
H H34 1 0.13783369 0.24058717 0.39669158 1 0.100869 0 0.091947 0.09473 0 1.048214 0
|
| 69 |
+
H H35 1 0.86748919 0.24576509 0.63444247 1 0.0606 0 0.09948 0.115038 0 0.980388 0
|
| 70 |
+
H H36 1 0.82368005 0.15145163 0.44649282 1 0.032115 0 0.093992 0.098585 0 0.992786 0
|
| 71 |
+
H H37 1 0.84860999 0.17647140 0.55315539 1 0.038876 0 0.094087 0.09837 0 0.992501 0
|
| 72 |
+
H H38 1 0.86875434 0.13760767 0.36906674 1 0.077352 0 0.098727 0.10989 0 0.97915 0
|
| 73 |
+
H H39 1 0.86231466 0.13134148 0.63067567 1 0.083222 0 0.098655 0.109952 0 0.979161 0
|
| 74 |
+
H H40 1 0.70921247 0.14285220 0.44479747 1 0.040837 0 0.095963 0.104894 0 0.990394 0
|
| 75 |
+
H H41 1 0.85714182 0.29090769 0.55489345 1 0.028832 0 0.09565 0.104534 0 0.990276 0
|
| 76 |
+
H H42 1 0.74096023 0.39802059 0.70454897 1 0.064677 0 0.095745 0.057672 0 0.989297 0
|
| 77 |
+
H H43 1 0.67514065 0.31560507 0.78686635 1 0.043484 0 0.09242 0.045532 0 0.973461 0
|
| 78 |
+
H H44 1 0.69544997 0.26421515 0.70402016 1 0.02869 0 0.09255 0.125834 0 0.991074 0
|
| 79 |
+
H H45 1 0.66622766 0.34477020 0.67460218 1 0.044382 0 0.093557 0.123877 0 0.995862 0
|
| 80 |
+
H H46 1 0.75932233 0.34777955 0.62322444 1 0.039831 0 0.091434 0.125345 0 1.005168 0
|
| 81 |
+
H H47 1 0.60199136 0.25903462 0.29544937 1 0.064529 0 0.095651 0.057519 0 0.989328 0
|
| 82 |
+
H H48 1 0.68441381 0.32483274 0.21316094 1 0.043213 0 0.092221 0.0452 0 0.973626 0
|
| 83 |
+
H H49 1 0.73575658 0.30448187 0.29605205 1 0.029383 0 0.092561 0.125924 0 0.991042 0
|
| 84 |
+
H H50 1 0.65522056 0.33372691 0.32543575 1 0.045198 0 0.093605 0.124055 0 0.995852 0
|
| 85 |
+
H H51 1 0.65217231 0.24062842 0.37682724 1 0.038676 0 0.091552 0.125532 0 1.005559 0
|
| 86 |
+
C C52 1 0.61152989 0.96819284 0.50870701 1 1.524356 0 0.222022 0.616005 0 4.130949 0
|
| 87 |
+
C C53 1 0.25179440 0.78805338 0.96586373 1 -0.283245 0 -0.041093 -0.105096 0 4.11108 0
|
| 88 |
+
C C54 1 0.02764903 0.83303100 0.46612743 1 -0.038384 0 -0.001372 -0.031167 0 3.944726 0
|
| 89 |
+
C C55 1 0.22332545 0.03483471 0.49007177 1 0.066653 0 -0.012466 0.001728 0 3.898648 0
|
| 90 |
+
C C56 1 0.96516053 0.77671967 0.50982635 1 0.057845 0 -0.012778 0.001071 0 3.89964 0
|
| 91 |
+
C C57 1 0.24389681 0.11663016 0.44428345 1 -0.02373 0 -0.061424 0.030705 0 3.733308 0
|
| 92 |
+
C C58 1 0.88336614 0.75619266 0.55552428 1 -0.026837 0 -0.061041 0.031858 0 3.732239 0
|
| 93 |
+
C C59 1 0.31980357 0.11424194 0.43690414 1 -0.031781 0 -0.150467 -0.236293 0 3.869071 0
|
| 94 |
+
C C60 1 0.21198534 0.74827592 0.03415891 1 -0.030675 0 -0.040875 -0.104445 0 4.110382 0
|
| 95 |
+
C C61 1 0.88574486 0.68027153 0.56293117 1 -0.0139 0 -0.150399 -0.236107 0 3.869031 0
|
| 96 |
+
C C62 1 0.02396734 0.90284023 0.46373153 1 1.585794 0 0.221769 0.61147 0 4.143532 0
|
| 97 |
+
C C63 1 0.09718320 0.97605511 0.53621198 1 1.582702 0 0.221936 0.611566 0 4.143701 0
|
| 98 |
+
C C64 1 0.87053986 0.98252465 0.52603796 1 1.531962 0 0.223741 0.619704 0 4.127139 0
|
| 99 |
+
C C65 1 0.01752695 0.12949636 0.47389415 1 1.544874 0 0.223685 0.619438 0 4.126847 0
|
| 100 |
+
C C66 1 0.57234580 0.08745086 0.35820521 1 1.548668 0 0.224332 0.62621 0 4.116428 0
|
| 101 |
+
C C67 1 0.91253316 0.42763916 0.64182386 1 1.548958 0 0.224347 0.626474 0 4.116388 0
|
| 102 |
+
C C68 1 0.20217788 0.67838934 0.15662509 1 -0.051897 0 -0.081215 -0.129531 0 3.9527 0
|
| 103 |
+
C C69 1 0.32141893 0.79784065 0.84339381 1 -0.047561 0 -0.081679 -0.130601 0 3.953287 0
|
| 104 |
+
C C70 1 0.16041733 0.63587340 0.23479172 1 -0.034664 0 -0.079688 -0.081238 0 3.980753 0
|
| 105 |
+
C C71 1 0.72781535 0.03444431 0.47467420 1 0.052579 0 -0.004306 0.063739 0 3.889151 0
|
| 106 |
+
C C72 1 0.36392919 0.83957697 0.76522895 1 -0.036362 0 -0.079114 -0.080795 0 3.979957 0
|
| 107 |
+
C C73 1 0.08452497 0.61664927 0.27227461 1 -0.02944 0 -0.018959 -0.037508 0 3.972346 0
|
| 108 |
+
C C74 1 0.38334962 0.91546208 0.72774207 1 -0.02719 0 -0.018977 -0.037186 0 3.97247 0
|
| 109 |
+
C C75 1 0.05082909 0.63962351 0.23016382 1 -0.023423 0 -0.07843 -0.085293 0 3.982234 0
|
| 110 |
+
C C76 1 0.36055764 0.94916389 0.76985522 1 -0.040298 0 -0.078916 -0.087013 0 3.982708 0
|
| 111 |
+
C C77 1 0.96553280 0.27225817 0.52518315 1 0.039283 0 -0.004171 0.063388 0 3.889074 0
|
| 112 |
+
C C78 1 0.09237182 0.68232158 0.15166455 1 -0.050156 0 -0.081252 -0.129782 0 3.945265 0
|
| 113 |
+
C C79 1 0.31789602 0.90763604 0.84835673 1 -0.037127 0 -0.080855 -0.128695 0 3.94542 0
|
| 114 |
+
C C80 1 0.72389399 0.33924569 0.72977823 1 0.382827 0 -0.067938 0.093965 0 3.920341 0
|
| 115 |
+
C C81 1 0.71050950 0.32285670 0.67997506 1 -0.05459 0 -0.242631 -0.393248 0 3.982 0
|
| 116 |
+
C C82 1 0.66075643 0.27608017 0.27024781 1 0.383366 0 -0.067643 0.094566 0 3.919765 0
|
| 117 |
+
C C83 1 0.67712352 0.28943746 0.32007288 1 -0.054929 0 -0.242732 -0.393736 0 3.982659 0
|
| 118 |
+
C C84 1 0.67719639 0.96888852 0.51372890 1 -0.061759 0 -0.014109 -0.076031 0 3.984696 0
|
| 119 |
+
C C85 1 0.03109207 0.32283673 0.48623489 1 -0.067251 0 -0.0144 -0.076118 0 3.983835 0
|
| 120 |
+
C C86 1 0.03178693 0.38847097 0.49129730 1 1.528755 0 0.222132 0.616416 0 4.131411 0
|
| 121 |
+
C C87 1 0.69102874 0.90657032 0.55906853 1 0.003824 0 -0.084204 -0.098794 0 3.979432 0
|
| 122 |
+
C C88 1 0.09343311 0.30895149 0.44098943 1 -0.000908 0 -0.084055 -0.098722 0 3.979474 0
|
| 123 |
+
C C89 1 0.75139691 0.91102238 0.56578644 1 -0.061793 0 -0.088866 -0.108944 0 3.978837 0
|
| 124 |
+
C C90 1 0.08900447 0.24861127 0.43423992 1 -0.048741 0 -0.088992 -0.108888 0 3.979044 0
|
| 125 |
+
C C91 1 0.80345556 0.97744325 0.52378382 1 -0.003775 0 -0.011056 -0.062538 0 3.969727 0
|
| 126 |
+
C C92 1 0.02258050 0.19658429 0.47614406 1 -0.02883 0 -0.010817 -0.061734 0 3.968637 0
|
| 127 |
+
C C93 1 0.79030219 0.03832503 0.47751859 1 -0.022526 0 -0.007581 0.052636 0 3.891974 0
|
| 128 |
+
C C94 1 0.96166306 0.20979549 0.52230344 1 -0.008089 0 -0.007462 0.052547 0 3.892327 0
|
| 129 |
+
C C95 1 0.81824953 0.11972721 0.42302758 1 -0.028285 0 -0.150494 -0.195045 0 3.876314 0
|
| 130 |
+
C C96 1 0.88025580 0.18187859 0.57670912 1 -0.05456 0 -0.150239 -0.194461 0 3.876558 0
|
| 131 |
+
C C97 1 0.74667598 0.11532787 0.42078160 1 -0.02258 0 -0.150632 -0.196787 0 3.866589 0
|
| 132 |
+
C C98 1 0.88462904 0.25344052 0.57897380 1 0.001059 0 -0.151098 -0.197446 0 3.866705 0
|
| 133 |
+
C C99 1 0.42683010 0.95738960 0.64371390 1 1.604389 0 0.216845 0.598193 0 4.141185 0
|
| 134 |
+
C C100 1 0.04258920 0.57316036 0.35630567 1 1.603916 0 0.216729 0.598088 0 4.141443 0
|
| 135 |
+
C C101 1 0.77330889 0.28875818 0.84887720 1 0.063816 0 -0.089481 -0.240994 0 3.912737 0
|
| 136 |
+
C C102 1 0.16858573 0.70291407 0.11390909 1 0.09454 0 0.005785 0.147692 0 4.111798 0
|
| 137 |
+
C C103 1 0.71123214 0.22667775 0.15113951 1 0.06321 0 -0.08945 -0.241054 0 3.91299 0
|
| 138 |
+
C C104 1 0.80793686 0.32808501 0.77015881 1 0.454378 0 0.08972 0.243644 0 4.060822 0
|
| 139 |
+
C C105 1 0.67190850 0.19205124 0.22985386 1 0.453689 0 0.089851 0.243717 0 4.060997 0
|
| 140 |
+
C C106 1 0.87236875 0.38350586 0.72609555 1 -0.026098 0 -0.019412 -0.132202 0 3.935063 0
|
| 141 |
+
C C107 1 0.61647754 0.12762091 0.27392318 1 -0.024873 0 -0.019397 -0.132227 0 3.934493 0
|
| 142 |
+
C C108 1 0.29710917 0.83143787 0.88611597 1 0.093045 0 0.005902 0.148082 0 4.113004 0
|
| 143 |
+
C C109 1 0.90122357 0.39690386 0.76301390 1 -0.015484 0 -0.080603 -0.070856 0 4.006125 0
|
| 144 |
+
C C110 1 0.60307782 0.09876027 0.23700397 1 -0.015882 0 -0.080546 -0.070857 0 4.005406 0
|
| 145 |
+
C C111 1 0.86623470 0.35909190 0.84121427 1 -0.023589 0 -0.088592 -0.144471 0 3.960606 0
|
| 146 |
+
C C112 1 0.64089242 0.13376191 0.15879606 1 -0.023349 0 -0.088573 -0.144463 0 3.959804 0
|
| 147 |
+
C C113 1 0.80113210 0.30425813 0.88563293 1 0.004652 0 0.005025 0.165205 0 4.122722 0
|
| 148 |
+
C C114 1 0.69573786 0.19886114 0.11437530 1 0.00548 0 0.004917 0.165232 0 4.12216 0
|
| 149 |
+
C C115 1 0.76486060 0.26596585 0.96559056 1 -0.377491 0 -0.043001 -0.104343 0 4.097784 0
|
| 150 |
+
C C116 1 0.73402620 0.23513780 0.03441328 1 0.098243 0 -0.04305 -0.104456 0 4.097584 0
|
| 151 |
+
C C117 1 0.28999644 0.03271093 0.48465657 1 -0.01879 0 0.000667 0.081234 0 3.891518 0
|
| 152 |
+
C C118 1 0.96728331 0.71005241 0.51525361 1 -0.021058 0 0.000756 0.0816 0 3.891365 0
|
| 153 |
+
C C119 1 0.30657022 0.96777656 0.51824116 1 0.003313 0 -0.011236 -0.069766 0 3.966557 0
|
| 154 |
+
C C120 1 0.03222330 0.69344599 0.48173041 1 0.003393 0 -0.011052 -0.069865 0 3.96625 0
|
| 155 |
+
C C121 1 0.25095165 0.90418078 0.56047995 1 -0.007173 0 -0.074818 -0.087378 0 3.963268 0
|
| 156 |
+
C C122 1 0.09582705 0.74903172 0.43954730 1 -0.006611 0 -0.074926 -0.087262 0 3.963313 0
|
| 157 |
+
C C123 1 0.37884377 0.96879108 0.51002475 1 1.544638 0 0.220395 0.610309 0 4.141985 0
|
| 158 |
+
C C124 1 0.03119067 0.62115257 0.48998060 1 1.544901 0 0.220475 0.610364 0 4.141889 0
|
| 159 |
+
C C125 1 0.18232599 0.90656356 0.56994442 1 -0.037021 0 -0.080135 -0.108927 0 3.96743 0
|
| 160 |
+
C C126 1 0.09344880 0.81765742 0.43007022 1 -0.037367 0 -0.080215 -0.108555 0 3.96727 0
|
| 161 |
+
C C127 1 0.16697668 0.97236217 0.53383360 1 -0.046214 0 -0.001573 -0.030932 0 3.944076 0
|
| 162 |
+
Br Br128 1 0.24886394 0.16351769 0.34663757 1 -0.14046 0 -0.038239 -0.135378 0 1.256954 0
|
| 163 |
+
Br Br129 1 0.83636692 0.75121598 0.65319149 1 -0.140257 0 -0.038411 -0.135811 0 1.256651 0
|
| 164 |
+
O O130 1 0.58833020 0.02435706 0.49930227 1 -1.173164 0 -0.309953 -0.567101 0 2.338014 0
|
| 165 |
+
O O131 1 0.05124240 0.13536393 0.40883537 1 -1.119739 0 -0.316033 -0.528959 0 2.253015 0
|
| 166 |
+
O O132 1 0.86465498 0.94880212 0.59111056 1 -1.119157 0 -0.31583 -0.528734 0 2.252771 0
|
| 167 |
+
O O133 1 0.92924395 0.02050207 0.46255712 1 -1.179017 0 -0.312952 -0.569938 0 2.294061 0
|
| 168 |
+
O O134 1 0.97955856 0.07079494 0.53737969 1 -1.178773 0 -0.312769 -0.56969 0 2.293644 0
|
| 169 |
+
O O135 1 0.58271134 0.91329814 0.51301455 1 -1.132455 0 -0.32 -0.531853 0 2.210677 0
|
| 170 |
+
O O136 1 0.08666626 0.41726837 0.48701861 1 -1.131834 0 -0.320023 -0.53195 0 2.210726 0
|
| 171 |
+
O O137 1 0.97562050 0.41167178 0.50071104 1 -1.173982 0 -0.310078 -0.567379 0 2.338532 0
|
| 172 |
+
O O138 1 0.44454168 0.02737913 0.60778284 1 -1.152437 0 -0.32294 -0.535491 0 2.217487 0
|
| 173 |
+
O O139 1 0.97260393 0.55546233 0.39222520 1 -1.153313 0 -0.322964 -0.535457 0 2.217891 0
|
| 174 |
+
O O140 1 0.44387453 0.92122261 0.61140527 1 -1.188937 0 -0.314532 -0.57866 0 2.363678 0
|
| 175 |
+
O O141 1 0.07875756 0.55610259 0.38861848 1 -1.188208 0 -0.314388 -0.578563 0 2.363486 0
|
| 176 |
+
O O142 1 0.41025962 0.02552785 0.49943633 1 -1.173019 0 -0.308947 -0.564227 0 2.328009 0
|
| 177 |
+
O O143 1 0.97444470 0.58972626 0.50058929 1 -1.17287 0 -0.309083 -0.564334 0 2.328299 0
|
| 178 |
+
O O144 1 0.40506732 0.91429274 0.51329913 1 -1.135629 0 -0.319004 -0.531285 0 2.217284 0
|
| 179 |
+
O O145 1 0.08569663 0.59493551 0.48669997 1 -1.135224 0 -0.319011 -0.531269 0 2.217129 0
|
| 180 |
+
O O146 1 0.55460110 0.12433537 0.39079991 1 -1.124512 0 -0.309317 -0.528379 0 2.28721 0
|
| 181 |
+
O O147 1 0.87563917 0.44536964 0.60924374 1 -1.124463 0 -0.309367 -0.528538 0 2.286822 0
|
| 182 |
+
O O148 1 0.55365639 0.01868760 0.39227287 1 -1.133364 0 -0.314915 -0.572556 0 2.306121 0
|
| 183 |
+
O O149 1 0.98129711 0.44632741 0.60775679 1 -1.133087 0 -0.314904 -0.572741 0 2.305966 0
|
| 184 |
+
O O150 1 0.98551529 0.89674460 0.52750222 1 -1.171757 0 -0.306215 -0.570104 0 2.36945 0
|
| 185 |
+
O O151 1 0.10326711 0.01449441 0.47245226 1 -1.171338 0 -0.306177 -0.570106 0 2.369916 0
|
| 186 |
+
O O152 1 0.78162518 0.30819945 0.73629582 1 -1.069362 0 -0.20929 -0.25165 0 2.491315 0
|
| 187 |
+
O O153 1 0.05836668 0.96310370 0.39966284 1 -1.137097 0 -0.316395 -0.524544 0 2.202627 0
|
| 188 |
+
O O154 1 0.69179545 0.21834461 0.26372892 1 -1.06912 0 -0.209415 -0.251697 0 2.490981 0
|
| 189 |
+
O O155 1 0.03691874 0.94165625 0.60027624 1 -1.136632 0 -0.316509 -0.524652 0 2.202726 0
|
qmof_database/relaxed_structures/qmof-79c2418.cif
ADDED
|
@@ -0,0 +1,108 @@
|
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|
|
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|
|
|
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|
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|
|
|
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CuH7C8N2O
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.23780080
|
| 5 |
+
_cell_length_b 8.88959351
|
| 6 |
+
_cell_length_c 11.84939773
|
| 7 |
+
_cell_angle_alpha 89.99999393
|
| 8 |
+
_cell_angle_beta 89.02106178
|
| 9 |
+
_cell_angle_gamma 89.99961063
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CuH7C8N2O
|
| 12 |
+
_chemical_formula_sum 'Cu4 H28 C32 N8 O4'
|
| 13 |
+
_cell_volume 762.29208875
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_spin_density
|
| 28 |
+
_atom_site_pbe_cm5_charge
|
| 29 |
+
_atom_site_pbe_ddec_charge
|
| 30 |
+
_atom_site_pbe_ddec_spin_density
|
| 31 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 32 |
+
_atom_site_pbe_magmom
|
| 33 |
+
Cu Cu0 1 0.87541436 0.90850923 0.53771349 1 0 0.484114 0.296565 0 2.835661 0
|
| 34 |
+
Cu Cu1 1 0.62457933 0.40851182 0.46229217 1 0 0.484108 0.296589 0 2.835559 0
|
| 35 |
+
Cu Cu2 1 0.12457071 0.09148973 0.46228972 1 0 0.484141 0.296628 0 2.835753 0
|
| 36 |
+
Cu Cu3 1 0.37541408 0.59149051 0.53770849 1 0 0.484131 0.296549 0 2.835785 0
|
| 37 |
+
H H4 1 0.93552805 0.61002521 0.64466691 1 0 0.118746 0.095159 0 1.018839 0
|
| 38 |
+
H H5 1 0.56448066 0.11002816 0.35533280 1 0 0.118752 0.095173 0 1.018881 0
|
| 39 |
+
H H6 1 0.06447230 0.38997374 0.35533205 1 0 0.118744 0.095161 0 1.018881 0
|
| 40 |
+
H H7 1 0.43551135 0.88997529 0.64466871 1 0 0.118749 0.095185 0 1.018868 0
|
| 41 |
+
H H8 1 0.16947605 0.68669449 0.97314909 1 0 0.111449 0.109382 0 1.010379 0
|
| 42 |
+
H H9 1 0.33052162 0.18670277 0.02685668 1 0 0.111465 0.109383 0 1.010414 0
|
| 43 |
+
H H10 1 0.83052427 0.31330221 0.02685155 1 0 0.111448 0.10934 0 1.010394 0
|
| 44 |
+
H H11 1 0.66948985 0.81330068 0.97313887 1 0 0.111456 0.109412 0 1.010367 0
|
| 45 |
+
H H12 1 0.84719471 0.40701504 0.71322509 1 0 0.092358 0.139169 0 1.045807 0
|
| 46 |
+
H H13 1 0.65281293 0.90701374 0.28677463 1 0 0.092331 0.139123 0 1.04584 0
|
| 47 |
+
H H14 1 0.15280986 0.59298616 0.28677048 1 0 0.092338 0.139157 0 1.045884 0
|
| 48 |
+
H H15 1 0.34719014 0.09298971 0.71322685 1 0 0.092348 0.139158 0 1.045824 0
|
| 49 |
+
H H16 1 0.89349479 0.26825377 0.81834495 1 0 0.100915 0.161976 0 1.008222 0
|
| 50 |
+
H H17 1 0.60651268 0.76825726 0.18165139 1 0 0.100913 0.161957 0 1.00817 0
|
| 51 |
+
H H18 1 0.10649588 0.73174855 0.18165488 1 0 0.100913 0.161978 0 1.008238 0
|
| 52 |
+
H H19 1 0.39349320 0.23174619 0.81834755 1 0 0.100911 0.161943 0 1.008192 0
|
| 53 |
+
H H20 1 0.04968243 0.29737559 0.70211987 1 0 0.104897 0.173956 0 1.003223 0
|
| 54 |
+
H H21 1 0.45032411 0.79737713 0.29787997 1 0 0.104886 0.17395 0 1.003112 0
|
| 55 |
+
H H22 1 0.95031785 0.70261436 0.29788245 1 0 0.104923 0.173979 0 1.003224 0
|
| 56 |
+
H H23 1 0.54967761 0.20262408 0.70211983 1 0 0.10488 0.173935 0 1.003135 0
|
| 57 |
+
H H24 1 0.13793102 0.96251372 0.93745245 1 0 0.109599 0.122347 0 1.014149 0
|
| 58 |
+
H H25 1 0.36206852 0.46251957 0.06255332 1 0 0.109565 0.12227 0 1.014165 0
|
| 59 |
+
H H26 1 0.86207206 0.03748524 0.06254818 1 0 0.109575 0.122309 0 1.014122 0
|
| 60 |
+
H H27 1 0.63793598 0.53748389 0.93744562 1 0 0.109556 0.122309 0 1.014177 0
|
| 61 |
+
H H28 1 0.00355923 0.04689744 0.75313049 1 0 0.114955 0.077297 0 1.03115 0
|
| 62 |
+
H H29 1 0.49645346 0.54690436 0.24687270 1 0 0.114949 0.077252 0 1.031217 0
|
| 63 |
+
H H30 1 0.99644245 0.95310151 0.24687099 1 0 0.114947 0.0773 0 1.031133 0
|
| 64 |
+
H H31 1 0.50354826 0.45309909 0.75312709 1 0 0.11494 0.077255 0 1.031155 0
|
| 65 |
+
C C32 1 0.98060865 0.68328152 0.71267011 1 0 0.056119 0.07682 0 3.882847 0
|
| 66 |
+
C C33 1 0.51939943 0.18328361 0.28733045 1 0 0.056166 0.077004 0 3.882777 0
|
| 67 |
+
C C34 1 0.01939030 0.31671856 0.28732969 1 0 0.056117 0.076856 0 3.882909 0
|
| 68 |
+
C C35 1 0.48059676 0.81671534 0.71266936 1 0 0.056129 0.076935 0 3.882859 0
|
| 69 |
+
C C36 1 0.69763095 0.60932732 0.47296561 1 0 -0.071975 -0.151328 0 3.963916 0
|
| 70 |
+
C C37 1 0.80235676 0.10933903 0.52704766 1 0 -0.071795 -0.151143 0 3.964682 0
|
| 71 |
+
C C38 1 0.30235971 0.39066713 0.52703421 1 0 -0.071888 -0.151273 0 3.963933 0
|
| 72 |
+
C C39 1 0.19762947 0.89067567 0.47296652 1 0 -0.072033 -0.151514 0 3.963859 0
|
| 73 |
+
C C40 1 0.06582410 0.46069458 0.83303447 1 0 0.169869 0.478323 0 3.930457 0
|
| 74 |
+
C C41 1 0.43418243 0.96070524 0.16696790 1 0 0.169856 0.478179 0 3.930767 0
|
| 75 |
+
C C42 1 0.93418040 0.53929987 0.16696446 1 0 0.169864 0.478267 0 3.930362 0
|
| 76 |
+
C C43 1 0.56582347 0.03929821 0.83303019 1 0 0.169842 0.478211 0 3.930651 0
|
| 77 |
+
C C44 1 0.11077671 0.72771678 0.89503984 1 0 -0.053687 -0.028682 0 3.908244 0
|
| 78 |
+
C C45 1 0.38922756 0.22772922 0.10496423 1 0 -0.053774 -0.028651 0 3.908643 0
|
| 79 |
+
C C46 1 0.88922775 0.27227429 0.10496079 1 0 -0.053751 -0.028644 0 3.908477 0
|
| 80 |
+
C C47 1 0.61077976 0.77227535 0.89503133 1 0 -0.053763 -0.028676 0 3.908644 0
|
| 81 |
+
C C48 1 0.95554322 0.35385145 0.76259202 1 0 -0.249172 -0.515072 0 3.873504 0
|
| 82 |
+
C C49 1 0.54446077 0.85385527 0.23740433 1 0 -0.249157 -0.514987 0 3.873419 0
|
| 83 |
+
C C50 1 0.04445849 0.64614976 0.23740777 1 0 -0.2492 -0.515087 0 3.873544 0
|
| 84 |
+
C C51 1 0.45554094 0.14614818 0.76259546 1 0 -0.249151 -0.514967 0 3.873402 0
|
| 85 |
+
C C52 1 0.05123663 0.62574717 0.81306254 1 0 -0.015954 -0.078957 0 3.965255 0
|
| 86 |
+
C C53 1 0.44876577 0.12575588 0.18693899 1 0 -0.016009 -0.079239 0 3.965576 0
|
| 87 |
+
C C54 1 0.94876372 0.37424729 0.18693641 1 0 -0.016015 -0.07909 0 3.965428 0
|
| 88 |
+
C C55 1 0.55123737 0.87424982 0.81305826 1 0 -0.016009 -0.079242 0 3.965471 0
|
| 89 |
+
C C56 1 0.09333961 0.88106580 0.87489658 1 0 -0.080716 -0.123875 0 3.954523 0
|
| 90 |
+
C C57 1 0.40666611 0.38107477 0.12511001 1 0 -0.080608 -0.123653 0 3.954622 0
|
| 91 |
+
C C58 1 0.90666482 0.11892977 0.12510573 1 0 -0.080638 -0.123761 0 3.954655 0
|
| 92 |
+
C C59 1 0.59333977 0.61893094 0.87488892 1 0 -0.08057 -0.123702 0 3.954685 0
|
| 93 |
+
C C60 1 0.02005492 0.92805692 0.77287903 1 0 0.051333 0.093697 0 3.932069 0
|
| 94 |
+
C C61 1 0.47995323 0.42806545 0.22712503 1 0 0.051331 0.093741 0 3.93214 0
|
| 95 |
+
C C62 1 0.97994402 0.07193753 0.22712161 1 0 0.051315 0.093679 0 3.932101 0
|
| 96 |
+
C C63 1 0.52004849 0.57193688 0.77287476 1 0 0.051362 0.093754 0 3.932049 0
|
| 97 |
+
N N64 1 0.96602103 0.83132770 0.69243317 1 0 -0.346554 -0.197336 0 3.613401 0
|
| 98 |
+
N N65 1 0.53398443 0.33133196 0.30756824 1 0 -0.346555 -0.197414 0 3.613345 0
|
| 99 |
+
N N66 1 0.03397517 0.16867125 0.30756580 1 0 -0.346495 -0.197342 0 3.613356 0
|
| 100 |
+
N N67 1 0.46601452 0.66866924 0.69243156 1 0 -0.346561 -0.197383 0 3.613488 0
|
| 101 |
+
N N68 1 0.76921609 0.72851142 0.47919895 1 0 -0.433815 -0.292729 0 3.602415 0
|
| 102 |
+
N N69 1 0.73078455 0.22850329 0.52080922 1 0 -0.433871 -0.292769 0 3.603479 0
|
| 103 |
+
N N70 1 0.23077184 0.27149203 0.52079919 1 0 -0.433871 -0.292699 0 3.602464 0
|
| 104 |
+
N N71 1 0.26922119 0.77148554 0.47919647 1 0 -0.433764 -0.292587 0 3.602124 0
|
| 105 |
+
O O72 1 0.16857966 0.41273371 0.90730634 1 0 -0.262528 -0.436804 0 2.132556 0
|
| 106 |
+
O O73 1 0.33142306 0.91274271 0.09269857 1 0 -0.262482 -0.436644 0 2.132687 0
|
| 107 |
+
O O74 1 0.83142342 0.58726299 0.09269429 1 0 -0.262473 -0.436704 0 2.132553 0
|
| 108 |
+
O O75 1 0.66858699 0.08726074 0.90729866 1 0 -0.262468 -0.436656 0 2.132588 0
|
qmof_database/relaxed_structures/qmof-829fcf8.cif
ADDED
|
@@ -0,0 +1,111 @@
|
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_AgH7C6IN
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 4.68616464
|
| 5 |
+
_cell_length_b 9.00658711
|
| 6 |
+
_cell_length_c 18.54593806
|
| 7 |
+
_cell_angle_alpha 86.37404666
|
| 8 |
+
_cell_angle_beta 89.99815162
|
| 9 |
+
_cell_angle_gamma 89.99779883
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural AgH7C6IN
|
| 12 |
+
_chemical_formula_sum 'Ag4 H28 C24 I4 N4'
|
| 13 |
+
_cell_volume 781.18941943
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
Ag Ag0 1 0.15435919 0.29154536 0.29337140 1 0 0.275727 0 1.939541 0 0 0.171556 0 2.45499 0 0 0.198225 0 2.403541 0 0 0.220809 0.151924 0 2.492945 0
|
| 49 |
+
Ag Ag1 1 0.65441571 0.20810880 0.20669544 1 0 0.275574 0 1.939438 0 0 0.171197 0 2.454956 0 0 0.197877 0 2.403506 0 0 0.220692 0.151558 0 2.492905 0
|
| 50 |
+
Ag Ag2 1 0.84563441 0.70844091 0.70663081 1 0 0.275756 0 1.939517 0 0 0.171581 0 2.45498 0 0 0.198245 0 2.403528 0 0 0.22083 0.151947 0 2.492933 0
|
| 51 |
+
Ag Ag3 1 0.34560349 0.79189471 0.79329956 1 0 0.275557 0 1.939622 0 0 0.171208 0 2.455161 0 0 0.19788 0 2.403705 0 0 0.220711 0.151566 0 2.493113 0
|
| 52 |
+
H H4 1 0.82271541 0.47822627 0.41195390 1 0 0.071633 0 0.95665 0 0 0.079004 0 1.026366 0 0 0.081586 0 1.024565 0 0 0.100325 0.077184 0 1.027504 0
|
| 53 |
+
H H5 1 0.32307497 0.02157740 0.08803424 1 0 0.071084 0 0.956845 0 0 0.078461 0 1.02668 0 0 0.081056 0 1.024859 0 0 0.100118 0.07662 0 1.027848 0
|
| 54 |
+
H H6 1 0.17726752 0.52176377 0.58804288 1 0 0.071558 0 0.956811 0 0 0.079005 0 1.02645 0 0 0.081595 0 1.024632 0 0 0.100359 0.077183 0 1.027601 0
|
| 55 |
+
H H7 1 0.67695704 0.97844960 0.91197236 1 0 0.071091 0 0.956834 0 0 0.078508 0 1.026621 0 0 0.081099 0 1.024804 0 0 0.100133 0.076668 0 1.027791 0
|
| 56 |
+
H H8 1 0.15635564 0.92551698 0.40763691 1 0 0.093641 0 0.95782 0 0 0.103726 0 1.021703 0 0 0.106675 0 1.019631 0 0 0.091754 0.101013 0 1.024223 0
|
| 57 |
+
H H9 1 0.65617229 0.57411685 0.09236682 1 0 0.094544 0 0.956212 0 0 0.104222 0 1.020544 0 0 0.107268 0 1.018378 0 0 0.091876 0.101481 0 1.023106 0
|
| 58 |
+
H H10 1 0.84367210 0.07444888 0.59237040 1 0 0.093617 0 0.957825 0 0 0.103685 0 1.021706 0 0 0.10663 0 1.019641 0 0 0.091745 0.100997 0 1.024213 0
|
| 59 |
+
H H11 1 0.34376796 0.42587987 0.90762988 1 0 0.09439 0 0.956481 0 0 0.104183 0 1.020695 0 0 0.107224 0 1.018537 0 0 0.091898 0.101444 0 1.023255 0
|
| 60 |
+
H H12 1 0.47893243 0.85904370 0.30805624 1 0 0.091471 0 0.992624 0 0 0.097985 0 1.062065 0 0 0.100306 0 1.062526 0 0 0.092069 0.096287 0 1.061857 0
|
| 61 |
+
H H13 1 0.97877770 0.64049260 0.19197177 1 0 0.091704 0 0.992948 0 0 0.097914 0 1.062664 0 0 0.100299 0 1.063073 0 0 0.091901 0.09621 0 1.062461 0
|
| 62 |
+
H H14 1 0.52111665 0.14092519 0.69195481 1 0 0.091504 0 0.992749 0 0 0.097921 0 1.06231 0 0 0.100235 0 1.062779 0 0 0.091985 0.09621 0 1.062111 0
|
| 63 |
+
H H15 1 0.02114975 0.35948482 0.80803000 1 0 0.091684 0 0.992868 0 0 0.097954 0 1.062542 0 0 0.100341 0 1.062948 0 0 0.091924 0.096228 0 1.062356 0
|
| 64 |
+
H H16 1 0.46218820 0.59915621 0.26588608 1 0 0.067259 0 0.959304 0 0 0.072992 0 1.033353 0 0 0.074986 0 1.032134 0 0 0.103515 0.071505 0 1.034311 0
|
| 65 |
+
H H17 1 0.96215349 0.90038831 0.23415439 1 0 0.066777 0 0.959813 0 0 0.072727 0 1.033793 0 0 0.074706 0 1.032593 0 0 0.10326 0.071243 0 1.034748 0
|
| 66 |
+
H H18 1 0.53782887 0.40081063 0.73412283 1 0 0.067257 0 0.95919 0 0 0.072989 0 1.033273 0 0 0.074982 0 1.032055 0 0 0.103508 0.071501 0 1.034227 0
|
| 67 |
+
H H19 1 0.03785718 0.09958752 0.76585334 1 0 0.066809 0 0.960098 0 0 0.072737 0 1.034102 0 0 0.074721 0 1.032889 0 0 0.103289 0.071256 0 1.035055 0
|
| 68 |
+
H H20 1 0.59956915 0.65837183 0.48818444 1 0 0.107104 0 0.951746 0 0 0.128013 0 1.012179 0 0 0.12922 0 1.012696 0 0 0.085601 0.127088 0 1.011824 0
|
| 69 |
+
H H21 1 0.09961234 0.84144904 0.01185538 1 0 0.10691 0 0.951453 0 0 0.127933 0 1.011858 0 0 0.129136 0 1.012375 0 0 0.085637 0.126976 0 1.011543 0
|
| 70 |
+
H H22 1 0.40042444 0.34163449 0.51181700 1 0 0.107039 0 0.951708 0 0 0.127948 0 1.012144 0 0 0.129156 0 1.01266 0 0 0.08556 0.127027 0 1.011784 0
|
| 71 |
+
H H23 1 0.90041113 0.15863273 0.98813332 1 0 0.107034 0 0.951488 0 0 0.128016 0 1.011967 0 0 0.129221 0 1.012483 0 0 0.085653 0.127079 0 1.01163 0
|
| 72 |
+
H H24 1 0.89245790 0.73946143 0.53192199 1 0 0.101384 0 0.987751 0 0 0.118072 0 1.062059 0 0 0.118822 0 1.062233 0 0 0.0739 0.117081 0 1.062705 0
|
| 73 |
+
H H25 1 0.39240882 0.76042873 0.96806600 1 0 0.101396 0 0.987826 0 0 0.118001 0 1.062165 0 0 0.118749 0 1.062336 0 0 0.073946 0.117012 0 1.062809 0
|
| 74 |
+
H H26 1 0.10753997 0.26053734 0.46807684 1 0 0.10143 0 0.987664 0 0 0.118104 0 1.061983 0 0 0.118854 0 1.062156 0 0 0.073903 0.117113 0 1.062632 0
|
| 75 |
+
H H27 1 0.60764026 0.23964553 0.03191954 1 0 0.101324 0 0.988113 0 0 0.118031 0 1.062316 0 0 0.118777 0 1.062488 0 0 0.073954 0.117042 0 1.062965 0
|
| 76 |
+
H H28 1 0.67757176 0.85108771 0.47193964 1 0 0.10794 0 0.961492 0 0 0.127323 0 1.026554 0 0 0.128598 0 1.026534 0 0 0.081035 0.126366 0 1.026477 0
|
| 77 |
+
H H29 1 0.17761792 0.64873603 0.02803149 1 0 0.107823 0 0.961409 0 0 0.127052 0 1.026728 0 0 0.128322 0 1.026709 0 0 0.080982 0.126101 0 1.026639 0
|
| 78 |
+
H H30 1 0.32245811 0.14890594 0.52805385 1 0 0.107943 0 0.961322 0 0 0.127323 0 1.026409 0 0 0.128601 0 1.026391 0 0 0.081011 0.126369 0 1.02633 0
|
| 79 |
+
H H31 1 0.82235221 0.35132283 0.97193859 1 0 0.107808 0 0.961392 0 0 0.127172 0 1.026567 0 0 0.128442 0 1.026555 0 0 0.081011 0.126214 0 1.02649 0
|
| 80 |
+
C C32 1 0.96847029 0.56582707 0.39131055 1 0 0.052232 0 3.678994 0 0 0.021282 0 3.919872 0 0 0.025672 0 3.939589 0 0 0.035204 0.018508 0 3.906313 0
|
| 81 |
+
C C33 1 0.46872199 0.93391975 0.10869893 1 0 0.053482 0 3.680047 0 0 0.022261 0 3.92066 0 0 0.026645 0 3.940362 0 0 0.035445 0.019501 0 3.907088 0
|
| 82 |
+
C C34 1 0.03151690 0.43416267 0.60869000 1 0 0.052358 0 3.679114 0 0 0.021352 0 3.919992 0 0 0.025743 0 3.939709 0 0 0.035239 0.018575 0 3.906427 0
|
| 83 |
+
C C35 1 0.53129935 0.06609440 0.89130188 1 0 0.053582 0 3.679273 0 0 0.02242 0 3.919903 0 0 0.026814 0 3.939593 0 0 0.035564 0.019651 0 3.906339 0
|
| 84 |
+
C C36 1 0.96503666 0.70630171 0.41963843 1 0 0.101754 0 3.751194 0 0 0.133396 0 3.980397 0 0 0.130128 0 4.006458 0 0 -0.005088 0.135258 0 3.962644 0
|
| 85 |
+
C C37 1 0.46512215 0.79346689 0.08039080 1 0 0.100349 0 3.752705 0 0 0.132351 0 3.981572 0 0 0.129077 0 4.007651 0 0 -0.005356 0.134222 0 3.963807 0
|
| 86 |
+
C C38 1 0.03498041 0.29369296 0.58036962 1 0 0.101866 0 3.751065 0 0 0.133476 0 3.980335 0 0 0.130208 0 4.006394 0 0 -0.004998 0.135335 0 3.962595 0
|
| 87 |
+
C C39 1 0.53486291 0.20656567 0.91961574 1 0 0.100405 0 3.752484 0 0 0.132224 0 3.981685 0 0 0.128953 0 4.007758 0 0 -0.005533 0.134093 0 3.963928 0
|
| 88 |
+
C C40 1 0.77251201 0.73993542 0.48087566 1 0 -0.342488 0 3.763927 0 0 -0.421541 0 3.995811 0 0 -0.424339 0 4.008158 0 0 -0.25133 -0.419205 0 3.987328 0
|
| 89 |
+
C C41 1 0.27256642 0.75988804 0.01912920 1 0 -0.341905 0 3.763033 0 0 -0.420952 0 3.994897 0 0 -0.423746 0 4.007243 0 0 -0.251455 -0.418586 0 3.98641 0
|
| 90 |
+
C C42 1 0.22748372 0.26006201 0.51912588 1 0 -0.342529 0 3.763711 0 0 -0.421571 0 3.995649 0 0 -0.424374 0 4.007999 0 0 -0.251303 -0.419242 0 3.98718 0
|
| 91 |
+
C C43 1 0.72745491 0.24017252 0.98086082 1 0 -0.341963 0 3.763457 0 0 -0.421147 0 3.99525 0 0 -0.423943 0 4.007604 0 0 -0.251422 -0.418793 0 3.986753 0
|
| 92 |
+
C C44 1 0.15200100 0.81343711 0.38847830 1 0 -0.072307 0 3.698969 0 0 -0.09525 0 3.938779 0 0 -0.093961 0 3.957837 0 0 -0.075278 -0.095702 0 3.925896 0
|
| 93 |
+
C C45 1 0.65192287 0.68622568 0.11153916 1 0 -0.072782 0 3.698034 0 0 -0.095534 0 3.937787 0 0 -0.094307 0 3.956798 0 0 -0.075192 -0.095981 0 3.924925 0
|
| 94 |
+
C C46 1 0.84804808 0.18653427 0.61152948 1 0 -0.072385 0 3.698795 0 0 -0.095313 0 3.938645 0 0 -0.094019 0 3.957699 0 0 -0.075287 -0.095793 0 3.925741 0
|
| 95 |
+
C C47 1 0.34802378 0.31377650 0.88845856 1 0 -0.072662 0 3.698117 0 0 -0.095458 0 3.937906 0 0 -0.094238 0 3.956938 0 0 -0.075145 -0.095891 0 3.925006 0
|
| 96 |
+
C C48 1 0.33200774 0.77684950 0.33257160 1 0 -0.117411 0 3.774273 0 0 -0.12358 0 4.01582 0 0 -0.130012 0 4.039122 0 0 -0.090411 -0.119417 0 4.000083 0
|
| 97 |
+
C C49 1 0.83194831 0.72273017 0.16745230 1 0 -0.117114 0 3.774273 0 0 -0.122972 0 4.015871 0 0 -0.129466 0 4.039164 0 0 -0.089991 -0.118806 0 4.000143 0
|
| 98 |
+
C C50 1 0.66802214 0.22312531 0.66743506 1 0 -0.117332 0 3.774571 0 0 -0.123378 0 4.015999 0 0 -0.129809 0 4.039301 0 0 -0.090307 -0.119207 0 4.000275 0
|
| 99 |
+
C C51 1 0.16801115 0.27723631 0.83254744 1 0 -0.117359 0 3.774439 0 0 -0.123284 0 4.016068 0 0 -0.129783 0 4.03936 0 0 -0.09024 -0.119102 0 4.000352 0
|
| 100 |
+
C C52 1 0.32351460 0.63319566 0.30912196 1 0 0.101252 0 3.726225 0 0 0.073275 0 3.973916 0 0 0.078529 0 3.993902 0 0 0.031181 0.069881 0 3.960185 0
|
| 101 |
+
C C53 1 0.82354490 0.86638352 0.19091011 1 0 0.101603 0 3.727259 0 0 0.07324 0 3.974855 0 0 0.078495 0 3.994822 0 0 0.031412 0.069844 0 3.961141 0
|
| 102 |
+
C C54 1 0.67649820 0.36678278 0.69088088 1 0 0.101272 0 3.726591 0 0 0.073259 0 3.974221 0 0 0.078515 0 3.994207 0 0 0.031226 0.069868 0 3.960475 0
|
| 103 |
+
C C55 1 0.17641669 0.13359866 0.80908783 1 0 0.10189 0 3.727311 0 0 0.07354 0 3.974842 0 0 0.078797 0 3.994802 0 0 0.0316 0.070148 0 3.96112 0
|
| 104 |
+
I I56 1 0.15991046 0.33971608 0.13934292 1 0 -0.356415 0 1.529953 0 0 -0.277081 0 1.967831 0 0 -0.298031 0 1.93284 0 0 -0.15063 -0.260517 0 1.994651 0
|
| 105 |
+
I I57 1 0.65977742 0.15996658 0.36074082 1 0 -0.356302 0 1.529351 0 0 -0.277059 0 1.967311 0 0 -0.297982 0 1.932267 0 0 -0.150581 -0.260511 0 1.994147 0
|
| 106 |
+
I I58 1 0.84008314 0.66030158 0.86065569 1 0 -0.356392 0 1.530021 0 0 -0.277094 0 1.967984 0 0 -0.298033 0 1.932974 0 0 -0.150636 -0.26053 0 1.994796 0
|
| 107 |
+
I I59 1 0.34020764 0.84000670 0.63925723 1 0 -0.356336 0 1.529426 0 0 -0.277111 0 1.967416 0 0 -0.298026 0 1.93236 0 0 -0.150613 -0.260559 0 1.994259 0
|
| 108 |
+
N N60 1 0.14335855 0.52929042 0.33778404 1 0 -0.282849 0 3.30764 0 0 -0.209118 0 3.585408 0 0 -0.226376 0 3.603801 0 0 -0.342696 -0.19718 0 3.572417 0
|
| 109 |
+
N N61 1 0.64355354 0.97039060 0.16224353 1 0 -0.283059 0 3.307371 0 0 -0.208886 0 3.584781 0 0 -0.226146 0 3.603204 0 0 -0.342661 -0.196942 0 3.571759 0
|
| 110 |
+
N N62 1 0.85665638 0.47069092 0.66222417 1 0 -0.282943 0 3.307748 0 0 -0.209173 0 3.585513 0 0 -0.226435 0 3.603909 0 0 -0.342844 -0.197234 0 3.572514 0
|
| 111 |
+
N N63 1 0.35643152 0.02959909 0.83775756 1 0 -0.283286 0 3.306611 0 0 -0.20912 0 3.584029 0 0 -0.226383 0 3.602446 0 0 -0.342769 -0.197178 0 3.57101 0
|
qmof_database/relaxed_structures/qmof-82a2fe0.cif
ADDED
|
@@ -0,0 +1,111 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH14C8S2N6O
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.02945957
|
| 5 |
+
_cell_length_b 9.84956610
|
| 6 |
+
_cell_length_c 12.45589190
|
| 7 |
+
_cell_angle_alpha 104.90433841
|
| 8 |
+
_cell_angle_beta 100.97676844
|
| 9 |
+
_cell_angle_gamma 108.40465628
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH14C8S2N6O
|
| 12 |
+
_chemical_formula_sum 'Cd2 H28 C16 S4 N12 O2'
|
| 13 |
+
_cell_volume 647.83211556
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
Cd Cd0 1 0.42644527 0.31003361 0.20103034 1 0 1.00973 0 1.874394 0 0 0.84058 0 2.320423 0 0 0.885735 0 2.281442 0 0 0.72314 0.809881 0 2.346823 0
|
| 49 |
+
Cd Cd1 1 0.57355916 0.68995898 0.79897349 1 0 1.009765 0 1.874357 0 0 0.840599 0 2.320417 0 0 0.885755 0 2.281413 0 0 0.723142 0.8099 0 2.346822 0
|
| 50 |
+
H H2 1 0.35141924 0.05672024 0.00033244 1 0 0.42724 0 0.817621 0 0 0.403557 0 0.883245 0 0 0.412362 0 0.873186 0 0 0.312522 0.397236 0 0.890582 0
|
| 51 |
+
H H3 1 0.64841463 0.94330729 0.99964276 1 0 0.42702 0 0.817395 0 0 0.403369 0 0.883022 0 0 0.41217 0 0.872957 0 0 0.312421 0.397056 0 0.890353 0
|
| 52 |
+
H H4 1 0.19038539 0.95981042 0.05955229 1 0 0.387822 0 0.913391 0 0 0.357183 0 0.9858 0 0 0.366738 0 0.97216 0 0 0.2722 0.350424 0 0.99547 0
|
| 53 |
+
H H5 1 0.80954658 0.04016733 0.94043097 1 0 0.387837 0 0.913585 0 0 0.357237 0 0.985754 0 0 0.36679 0 0.972117 0 0 0.272245 0.35048 0 0.995421 0
|
| 54 |
+
H H6 1 0.77897671 0.61095976 0.16708028 1 0 0.062486 0 0.958238 0 0 0.0737 0 1.029844 0 0 0.074027 0 1.029644 0 0 0.104144 0.073483 0 1.030008 0
|
| 55 |
+
H H7 1 0.22101482 0.38903374 0.83291847 1 0 0.062545 0 0.958128 0 0 0.073672 0 1.0298 0 0 0.073997 0 1.029598 0 0 0.104143 0.073455 0 1.029969 0
|
| 56 |
+
H H8 1 0.47324133 0.58826463 0.10146583 1 0 0.061312 0 0.940849 0 0 0.07116 0 1.015337 0 0 0.070921 0 1.016199 0 0 0.103315 0.071368 0 1.014728 0
|
| 57 |
+
H H9 1 0.52675429 0.41173010 0.89853278 1 0 0.061426 0 0.941138 0 0 0.071292 0 1.015535 0 0 0.071052 0 1.016391 0 0 0.103364 0.0715 0 1.014928 0
|
| 58 |
+
H H10 1 0.18785276 0.57534017 0.21494264 1 0 0.05985 0 0.94188 0 0 0.072945 0 1.013175 0 0 0.072605 0 1.013759 0 0 0.109036 0.073015 0 1.013079 0
|
| 59 |
+
H H11 1 0.81215336 0.42466710 0.78506200 1 0 0.059785 0 0.941922 0 0 0.072875 0 1.013242 0 0 0.072526 0 1.013818 0 0 0.108995 0.072945 0 1.013147 0
|
| 60 |
+
H H12 1 0.28172713 0.58524102 0.36305278 1 0 0.061479 0 0.930033 0 0 0.073957 0 1.001418 0 0 0.074089 0 1.001236 0 0 0.108715 0.073597 0 1.001981 0
|
| 61 |
+
H H13 1 0.71827603 0.41476396 0.63694949 1 0 0.061375 0 0.929999 0 0 0.073869 0 1.001369 0 0 0.073999 0 1.001184 0 0 0.108667 0.073509 0 1.001932 0
|
| 62 |
+
H H14 1 0.69479315 0.61612514 0.45047963 1 0 0.058622 0 0.927581 0 0 0.071701 0 0.99651 0 0 0.071645 0 0.996498 0 0 0.106775 0.071685 0 0.996516 0
|
| 63 |
+
H H15 1 0.30522536 0.38388258 0.54951346 1 0 0.058625 0 0.9274 0 0 0.071681 0 0.996402 0 0 0.071624 0 0.996393 0 0 0.10679 0.071664 0 0.996409 0
|
| 64 |
+
H H16 1 0.90656587 0.62512474 0.36747763 1 0 0.063116 0 0.937711 0 0 0.074859 0 1.010465 0 0 0.074854 0 1.010876 0 0 0.108062 0.074514 0 1.010823 0
|
| 65 |
+
H H17 1 0.09340898 0.37487841 0.63253033 1 0 0.062976 0 0.937572 0 0 0.074777 0 1.010317 0 0 0.074772 0 1.010728 0 0 0.107976 0.074428 0 1.01068 0
|
| 66 |
+
H H18 1 0.34168104 0.79365555 0.16199823 1 0 0.049674 0 0.969886 0 0 0.06242 0 1.040568 0 0 0.062163 0 1.04092 0 0 0.099358 0.062626 0 1.040255 0
|
| 67 |
+
H H19 1 0.65832190 0.20634280 0.83799462 1 0 0.049726 0 0.969906 0 0 0.062465 0 1.040574 0 0 0.062201 0 1.040935 0 0 0.099375 0.062667 0 1.040263 0
|
| 68 |
+
H H20 1 0.55181780 0.97075239 0.26958075 1 0 0.060525 0 0.948597 0 0 0.072482 0 1.017644 0 0 0.072622 0 1.017671 0 0 0.103947 0.071936 0 1.018412 0
|
| 69 |
+
H H21 1 0.44819872 0.02924620 0.73041667 1 0 0.060593 0 0.948547 0 0 0.072519 0 1.017617 0 0 0.07266 0 1.017645 0 0 0.103972 0.071968 0 1.018387 0
|
| 70 |
+
H H22 1 0.68506152 0.98726331 0.46654275 1 0 0.073911 0 0.930287 0 0 0.083139 0 1.003102 0 0 0.084139 0 1.002176 0 0 0.116798 0.08237 0 1.003899 0
|
| 71 |
+
H H23 1 0.31495698 0.01273870 0.53345477 1 0 0.07393 0 0.93028 0 0 0.08316 0 1.003057 0 0 0.084158 0 1.002138 0 0 0.116808 0.082399 0 1.003845 0
|
| 72 |
+
H H24 1 0.56875688 0.82483902 0.50929311 1 0 0.058352 0 0.940669 0 0 0.073558 0 1.007082 0 0 0.073713 0 1.006742 0 0 0.103123 0.073278 0 1.007642 0
|
| 73 |
+
H H25 1 0.43125500 0.17516948 0.49071315 1 0 0.058411 0 0.94078 0 0 0.073547 0 1.007214 0 0 0.07373 0 1.006848 0 0 0.103125 0.073268 0 1.007777 0
|
| 74 |
+
H H26 1 0.06172911 0.84677914 0.31272937 1 0 0.066759 0 0.960317 0 0 0.073258 0 1.033078 0 0 0.075018 0 1.03144 0 0 0.108087 0.072115 0 1.033906 0
|
| 75 |
+
H H27 1 0.93827954 0.15321474 0.68727033 1 0 0.066608 0 0.960242 0 0 0.073173 0 1.033038 0 0 0.074946 0 1.031392 0 0 0.108034 0.072021 0 1.033878 0
|
| 76 |
+
H H28 1 0.96242438 0.00048957 0.35663902 1 0 0.068398 0 0.944591 0 0 0.076855 0 1.017112 0 0 0.077246 0 1.017024 0 0 0.110598 0.076751 0 1.016868 0
|
| 77 |
+
H H29 1 0.03758025 0.99950312 0.64335844 1 0 0.068347 0 0.94469 0 0 0.076905 0 1.017164 0 0 0.077299 0 1.017073 0 0 0.110641 0.076803 0 1.016923 0
|
| 78 |
+
C C30 1 0.62619376 0.64276791 0.18233981 1 0 0.077264 0 3.646247 0 0 0.008986 0 3.904583 0 0 0.01726 0 3.914816 0 0 0.003592 0.003416 0 3.897339 0
|
| 79 |
+
C C31 1 0.37383680 0.35724093 0.81767236 1 0 0.07689 0 3.646525 0 0 0.008688 0 3.904696 0 0 0.017005 0 3.914911 0 0 0.003526 0.003131 0 3.897423 0
|
| 80 |
+
C C32 1 0.34075309 0.62809215 0.29570501 1 0 0.089907 0 3.637474 0 0 0.015573 0 3.904735 0 0 0.024532 0 3.914715 0 0 0.01337 0.009695 0 3.897847 0
|
| 81 |
+
C C33 1 0.65927171 0.37191546 0.70430554 1 0 0.090053 0 3.637002 0 0 0.015719 0 3.904265 0 0 0.024683 0 3.914219 0 0 0.013466 0.009845 0 3.897384 0
|
| 82 |
+
C C34 1 0.75434307 0.65779893 0.38271935 1 0 0.080807 0 3.657617 0 0 0.006277 0 3.928026 0 0 0.015105 0 3.938208 0 0 0.010841 0.000514 0 3.920496 0
|
| 83 |
+
C C35 1 0.24568348 0.34219976 0.61728630 1 0 0.080956 0 3.65753 0 0 0.006353 0 3.928097 0 0 0.01518 0 3.938288 0 0 0.010989 0.000586 0 3.920573 0
|
| 84 |
+
C C36 1 0.49626188 0.84672006 0.24188675 1 0 0.088714 0 3.646387 0 0 0.023488 0 3.902813 0 0 0.032084 0 3.911347 0 0 0.01161 0.017701 0 3.897059 0
|
| 85 |
+
C C37 1 0.50376356 0.15327972 0.75812062 1 0 0.088515 0 3.646289 0 0 0.023333 0 3.902655 0 0 0.031931 0 3.911224 0 0 0.011539 0.017562 0 3.89688 0
|
| 86 |
+
C C38 1 0.62554632 0.86300383 0.43973992 1 0 0.086036 0 3.642734 0 0 0.017907 0 3.904957 0 0 0.026095 0 3.913559 0 0 0.017252 0.012559 0 3.899016 0
|
| 87 |
+
C C39 1 0.37447217 0.13699818 0.56025760 1 0 0.085846 0 3.642526 0 0 0.017831 0 3.904684 0 0 0.025987 0 3.913275 0 0 0.017194 0.012484 0 3.898725 0
|
| 88 |
+
C C40 1 0.90610878 0.87638877 0.32738117 1 0 0.076766 0 3.625144 0 0 0.012935 0 3.884378 0 0 0.020703 0 3.892568 0 0 0.009254 0.007843 0 3.878154 0
|
| 89 |
+
C C41 1 0.09391376 0.12359979 0.67261798 1 0 0.076996 0 3.624959 0 0 0.012846 0 3.884518 0 0 0.020628 0 3.892722 0 0 0.009225 0.007791 0 3.878213 0
|
| 90 |
+
C C42 1 0.96126793 0.27147839 0.32222948 1 0 0.334777 0 3.966429 0 0 0.312194 0 4.269639 0 0 0.335235 0 4.282329 0 0 0.161991 0.296513 0 4.261176 0
|
| 91 |
+
C C43 1 0.03874387 0.72852113 0.67777491 1 0 0.334806 0 3.966566 0 0 0.312212 0 4.26979 0 0 0.33525 0 4.282484 0 0 0.162021 0.296529 0 4.261328 0
|
| 92 |
+
C C44 1 0.86589321 0.31864554 0.06146424 1 0 0.29788 0 3.988248 0 0 0.274944 0 4.293192 0 0 0.296062 0 4.307471 0 0 0.153927 0.260149 0 4.284753 0
|
| 93 |
+
C C45 1 0.13410873 0.68136375 0.93855085 1 0 0.298003 0 3.988488 0 0 0.275062 0 4.293403 0 0 0.296182 0 4.307677 0 0 0.153994 0.260269 0 4.284968 0
|
| 94 |
+
S S46 1 0.74184159 0.28952966 0.37635641 1 0 -0.327226 0 2.157728 0 0 -0.297831 0 2.502662 0 0 -0.314289 0 2.493068 0 0 -0.119795 -0.286463 0 2.509515 0
|
| 95 |
+
S S47 1 0.25816255 0.71047092 0.62364022 1 0 -0.327291 0 2.15775 0 0 -0.297874 0 2.502642 0 0 -0.31433 0 2.493041 0 0 -0.119816 -0.286509 0 2.509509 0
|
| 96 |
+
S S48 1 0.07492706 0.28614882 0.00444634 1 0 -0.329149 0 2.237301 0 0 -0.295935 0 2.580172 0 0 -0.311351 0 2.569951 0 0 -0.101303 -0.285117 0 2.588416 0
|
| 97 |
+
S S49 1 0.92509333 0.71386881 0.99556585 1 0 -0.329111 0 2.237595 0 0 -0.295857 0 2.580467 0 0 -0.311279 0 2.570246 0 0 -0.101254 -0.285033 0 2.588708 0
|
| 98 |
+
N N50 1 0.54456399 0.58063213 0.27257873 1 0 -0.327517 0 3.185191 0 0 -0.225035 0 3.420688 0 0 -0.246946 0 3.442562 0 0 -0.350081 -0.210012 0 3.404968 0
|
| 99 |
+
N N51 1 0.45543211 0.41936935 0.72742133 1 0 -0.327439 0 3.185143 0 0 -0.224914 0 3.420553 0 0 -0.246824 0 3.442416 0 0 -0.350127 -0.209896 0 3.404839 0
|
| 100 |
+
N N52 1 0.70251007 0.80761125 0.21817546 1 0 -0.287762 0 3.133944 0 0 -0.222423 0 3.398187 0 0 -0.237362 0 3.413255 0 0 -0.355454 -0.21165 0 3.387146 0
|
| 101 |
+
N N53 1 0.29748693 0.19238579 0.78182135 1 0 -0.287644 0 3.133695 0 0 -0.222177 0 3.397876 0 0 -0.237203 0 3.413028 0 0 -0.355375 -0.211412 0 3.386841 0
|
| 102 |
+
N N54 1 0.41512816 0.79297356 0.33350888 1 0 -0.28567 0 3.139036 0 0 -0.213805 0 3.393989 0 0 -0.228828 0 3.409159 0 0 -0.346006 -0.20377 0 3.383442 0
|
| 103 |
+
N N55 1 0.58487468 0.20702802 0.66649506 1 0 -0.285567 0 3.13906 0 0 -0.213771 0 3.394036 0 0 -0.22875 0 3.409175 0 0 -0.34602 -0.203747 0 3.3835 0
|
| 104 |
+
N N56 1 0.83325316 0.82263937 0.42060002 1 0 -0.281008 0 3.148647 0 0 -0.21377 0 3.411861 0 0 -0.228826 0 3.428106 0 0 -0.345718 -0.202994 0 3.399587 0
|
| 105 |
+
N N57 1 0.16674836 0.17737457 0.57940395 1 0 -0.280953 0 3.148205 0 0 -0.213686 0 3.411491 0 0 -0.228743 0 3.42775 0 0 -0.345673 -0.202908 0 3.399221 0
|
| 106 |
+
N N58 1 0.12347135 0.25568670 0.28674696 1 0 -0.541785 0 2.853982 0 0 -0.480734 0 3.123123 0 0 -0.502159 0 3.128362 0 0 -0.391872 -0.466649 0 3.119701 0
|
| 107 |
+
N N59 1 0.87655586 0.74432210 0.71326247 1 0 -0.541779 0 2.853988 0 0 -0.480726 0 3.123126 0 0 -0.502155 0 3.128367 0 0 -0.391899 -0.466644 0 3.119706 0
|
| 108 |
+
N N60 1 0.70895306 0.34138774 0.09789707 1 0 -0.517915 0 2.875137 0 0 -0.460765 0 3.151941 0 0 -0.481366 0 3.160086 0 0 -0.386018 -0.447083 0 3.147007 0
|
| 109 |
+
N N61 1 0.29102813 0.65862018 0.90210286 1 0 -0.518064 0 2.87518 0 0 -0.460912 0 3.151973 0 0 -0.481518 0 3.160115 0 0 -0.386103 -0.44723 0 3.147044 0
|
| 110 |
+
O O62 1 0.33969321 0.05078745 0.07628020 1 0 -0.803427 0 1.911727 0 0 -0.743395 0 2.101514 0 0 -0.763881 0 2.076321 0 0 -0.575429 -0.72898 0 2.119499 0
|
| 111 |
+
O O63 1 0.66030919 0.94917071 0.92368498 1 0 -0.80316 0 1.91195 0 0 -0.743232 0 2.101658 0 0 -0.763665 0 2.076388 0 0 -0.575365 -0.72883 0 2.119648 0
|
qmof_database/relaxed_structures/qmof-833e46c.cif
ADDED
|
@@ -0,0 +1,95 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_AlH7C14N2Cl2O5
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.67231658
|
| 5 |
+
_cell_length_b 16.97953933
|
| 6 |
+
_cell_length_c 16.97980923
|
| 7 |
+
_cell_angle_alpha 87.11888811
|
| 8 |
+
_cell_angle_beta 82.40757447
|
| 9 |
+
_cell_angle_gamma 82.40940155
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural AlH7C14N2Cl2O5
|
| 12 |
+
_chemical_formula_sum 'Al2 H14 C28 N4 Cl4 O10'
|
| 13 |
+
_cell_volume 1889.06296951
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Al Al0 1 0.49999473 0.50000252 0.50000025 1 2.503737 0 0.395789 1.658727 0 2.55972 0
|
| 35 |
+
Al Al1 1 0.99999789 0.49999804 0.49999810 1 2.503685 0 0.395789 1.658923 0 2.559399 0
|
| 36 |
+
H H2 1 0.74998859 0.42403545 0.57597645 1 0.590508 0 0.35807 0.438822 0 0.83726 0
|
| 37 |
+
H H3 1 0.24999760 0.57597491 0.42402928 1 0.590345 0 0.358083 0.438875 0 0.837197 0
|
| 38 |
+
H H4 1 0.38130488 0.73829289 0.46659288 1 0.089377 0 0.106577 0.112027 0 1.004166 0
|
| 39 |
+
H H5 1 0.31735121 0.88717542 0.46355329 1 0.104822 0 0.107942 0.113085 0 1.013322 0
|
| 40 |
+
H H6 1 0.87101842 0.89222913 0.56650497 1 0.091051 0 0.113963 0.130411 0 0.992122 0
|
| 41 |
+
H H7 1 0.12907898 0.10776493 0.43346505 1 0.090981 0 0.113929 0.130471 0 0.992204 0
|
| 42 |
+
H H8 1 0.68265118 0.11283186 0.53647294 1 0.104623 0 0.108009 0.11313 0 1.013322 0
|
| 43 |
+
H H9 1 0.61867434 0.26171137 0.53343646 1 0.089216 0 0.106493 0.111822 0 1.00423 0
|
| 44 |
+
H H10 1 0.88128348 0.46657335 0.73829629 1 0.088928 0 0.106465 0.111842 0 1.004298 0
|
| 45 |
+
H H11 1 0.81731239 0.46353180 0.88717283 1 0.104481 0 0.107989 0.113059 0 1.013327 0
|
| 46 |
+
H H12 1 0.37097042 0.56650074 0.89222575 1 0.09102 0 0.113884 0.130303 0 0.992197 0
|
| 47 |
+
H H13 1 0.62894637 0.43352265 0.10777479 1 0.092934 0 0.113949 0.130393 0 0.992115 0
|
| 48 |
+
H H14 1 0.18268252 0.53643882 0.11281772 1 0.104702 0 0.107981 0.113121 0 1.013285 0
|
| 49 |
+
H H15 1 0.11874149 0.53339788 0.26169738 1 0.089069 0 0.106496 0.111862 0 1.004208 0
|
| 50 |
+
C C16 1 0.19421474 0.50783467 0.64290118 1 1.593422 0 0.264808 0.651176 0 4.095005 0
|
| 51 |
+
C C17 1 0.30577717 0.35709097 0.49215737 1 1.593095 0 0.264704 0.650987 0 4.095086 0
|
| 52 |
+
C C18 1 0.80578044 0.49216683 0.35709564 1 1.593505 0 0.264799 0.651093 0 4.095163 0
|
| 53 |
+
C C19 1 0.69421357 0.64290574 0.50784402 1 1.593239 0 0.264741 0.651078 0 4.094939 0
|
| 54 |
+
C C20 1 0.66445061 0.73123549 0.51449472 1 0.039596 0 -0.01006 -0.08987 0 3.913212 0
|
| 55 |
+
C C21 1 0.48913783 0.77315476 0.48689725 1 -0.052833 0 -0.080227 -0.071088 0 3.990781 0
|
| 56 |
+
C C22 1 0.45249767 0.85528151 0.48549935 1 0.035741 0 -0.08563 -0.149339 0 3.956005 0
|
| 57 |
+
C C23 1 0.59392512 0.89828025 0.51323152 1 0.326992 0 0.091458 0.192894 0 4.039348 0
|
| 58 |
+
C C24 1 0.76597748 0.85790903 0.54348908 1 -0.006552 0 -0.084342 -0.212064 0 3.930536 0
|
| 59 |
+
C C25 1 0.80136971 0.77504331 0.54441036 1 0.114737 0 0.020547 0.138228 0 4.02768 0
|
| 60 |
+
C C26 1 0.23410043 0.14208912 0.45648884 1 -0.006291 0 -0.084249 -0.212057 0 3.930334 0
|
| 61 |
+
C C27 1 0.40613380 0.10171601 0.48676044 1 0.326662 0 0.091406 0.192662 0 4.039445 0
|
| 62 |
+
C C28 1 0.54751762 0.14471874 0.51451179 1 0.035618 0 -0.085849 -0.149527 0 3.956109 0
|
| 63 |
+
C C29 1 0.51086971 0.22684608 0.51311427 1 -0.052793 0 -0.079943 -0.070455 0 3.990318 0
|
| 64 |
+
C C30 1 0.33556544 0.26876244 0.48550765 1 0.039816 0 -0.010235 -0.090264 0 3.9136 0
|
| 65 |
+
C C31 1 0.19867993 0.22495356 0.45557793 1 0.115591 0 0.02054 0.13838 0 4.027542 0
|
| 66 |
+
C C32 1 0.16442159 0.51448498 0.73123393 1 0.03984 0 -0.010334 -0.090394 0 3.913156 0
|
| 67 |
+
C C33 1 0.98910165 0.48688742 0.77315812 1 -0.052717 0 -0.079912 -0.070489 0 3.990349 0
|
| 68 |
+
C C34 1 0.95246071 0.48548635 0.85528455 1 0.035702 0 -0.085841 -0.149532 0 3.956091 0
|
| 69 |
+
C C35 1 0.09387962 0.51322318 0.89827964 1 0.326422 0 0.091502 0.192779 0 4.039266 0
|
| 70 |
+
C C36 1 0.26591933 0.54348608 0.85790531 1 -0.006247 0 -0.084328 -0.211952 0 3.930233 0
|
| 71 |
+
C C37 1 0.30133157 0.54440487 0.77503953 1 0.115143 0 0.020822 0.138688 0 4.02722 0
|
| 72 |
+
C C38 1 0.73401866 0.45652367 0.14209355 1 -0.008115 0 -0.084393 -0.212056 0 3.930358 0
|
| 73 |
+
C C39 1 0.90607134 0.48677945 0.10171945 1 0.326643 0 0.091507 0.192962 0 4.0393 0
|
| 74 |
+
C C40 1 0.04752533 0.51449730 0.14471237 1 0.035683 0 -0.085788 -0.149686 0 3.955917 0
|
| 75 |
+
C C41 1 0.01089396 0.51309923 0.22683757 1 -0.05235 0 -0.080076 -0.07058 0 3.99027 0
|
| 76 |
+
C C42 1 0.83556098 0.48551354 0.26876310 1 0.040087 0 -0.010295 -0.090289 0 3.913341 0
|
| 77 |
+
C C43 1 0.69862034 0.45560846 0.22496021 1 0.114149 0 0.020785 0.13849 0 4.027474 0
|
| 78 |
+
N N44 1 0.57721074 0.98208645 0.51437468 1 -0.517755 0 -0.145999 -0.131156 0 3.263837 0
|
| 79 |
+
N N45 1 0.42285858 0.01791041 0.48561906 1 -0.464641 0 -0.145738 -0.130857 0 3.263775 0
|
| 80 |
+
N N46 1 0.07716029 0.51436536 0.98208378 1 -0.51709 0 -0.145946 -0.131009 0 3.263974 0
|
| 81 |
+
N N47 1 0.92278490 0.48563191 0.01791526 1 -0.465032 0 -0.145879 -0.13104 0 3.263908 0
|
| 82 |
+
Cl Cl48 1 0.01108150 0.73021496 0.58671605 1 -0.183162 0 0.019437 -0.042599 0 1.542008 0
|
| 83 |
+
Cl Cl49 1 0.98898124 0.26977428 0.41325776 1 -0.1836 0 0.01945 -0.042658 0 1.541644 0
|
| 84 |
+
Cl Cl50 1 0.51105370 0.58671143 0.73021426 1 -0.182946 0 0.019364 -0.042784 0 1.541784 0
|
| 85 |
+
Cl Cl51 1 0.48889513 0.41330661 0.26979132 1 -0.183144 0 0.019413 -0.042644 0 1.541968 0
|
| 86 |
+
O O52 1 0.37579818 0.49392353 0.60845794 1 -1.255507 0 -0.237032 -0.602322 0 2.383199 0
|
| 87 |
+
O O53 1 0.12417339 0.39153835 0.50607744 1 -1.255094 0 -0.237006 -0.602262 0 2.382707 0
|
| 88 |
+
O O54 1 0.96711000 0.48669972 0.39057573 1 -1.257564 0 -0.233984 -0.590973 0 2.356876 0
|
| 89 |
+
O O55 1 0.53290220 0.60941970 0.51330410 1 -1.257525 0 -0.233936 -0.590952 0 2.35717 0
|
| 90 |
+
O O56 1 0.62420075 0.50608033 0.39154211 1 -1.255544 0 -0.236933 -0.60226 0 2.383301 0
|
| 91 |
+
O O57 1 0.87581229 0.60845541 0.49392023 1 -1.255363 0 -0.237014 -0.602387 0 2.38288 0
|
| 92 |
+
O O58 1 0.03288664 0.51329288 0.60941905 1 -1.25749 0 -0.233953 -0.59106 0 2.356898 0
|
| 93 |
+
O O59 1 0.46707468 0.39058233 0.48670072 1 -1.257544 0 -0.233866 -0.590895 0 2.357166 0
|
| 94 |
+
O O60 1 0.74999504 0.46535773 0.53463382 1 -1.392204 0 -0.448939 -0.99437 0 2.210381 0
|
| 95 |
+
O O61 1 0.24999619 0.53464200 0.46536093 1 -1.392069 0 -0.448965 -0.99442 0 2.21032 0
|
qmof_database/relaxed_structures/qmof-85fa9ba.cif
ADDED
|
@@ -0,0 +1,105 @@
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|
|
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|
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|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CuTeMo3H8C10(NO6)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.73434553
|
| 5 |
+
_cell_length_b 9.77500405
|
| 6 |
+
_cell_length_c 12.46691911
|
| 7 |
+
_cell_angle_alpha 99.20166097
|
| 8 |
+
_cell_angle_beta 107.20686646
|
| 9 |
+
_cell_angle_gamma 101.65963679
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CuTeMo3H8C10(NO6)2
|
| 12 |
+
_chemical_formula_sum 'Cu2 Te2 Mo6 H16 C20 N4 O24'
|
| 13 |
+
_cell_volume 857.11750377
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_cm5_charge
|
| 28 |
+
_atom_site_pbe_ddec_charge
|
| 29 |
+
_atom_site_pbe_ddec_spin_density
|
| 30 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 31 |
+
_atom_site_pbe_magmom
|
| 32 |
+
Cu Cu0 1 0.46910254 0.31433306 0.31246860 1 0.762344 0.905795 0.74152 2.347715 0.56
|
| 33 |
+
Cu Cu1 1 0.53088742 0.68566340 0.68752911 1 0.762355 0.905932 -0.741504 2.347718 -0.56
|
| 34 |
+
Te Te2 1 0.76522385 0.79142153 0.98580106 1 0.88124 1.463927 -0.020457 3.970577 -0.012
|
| 35 |
+
Te Te3 1 0.23477108 0.20858138 0.01419996 1 0.881325 1.464028 0.020453 3.970794 0.012
|
| 36 |
+
Mo Mo4 1 0.63240780 0.55192313 0.15056303 1 1.543612 2.208871 0.016206 4.555249 0.023
|
| 37 |
+
Mo Mo5 1 0.36759131 0.44807231 0.84945549 1 1.543556 2.209086 -0.016209 4.554578 -0.023
|
| 38 |
+
Mo Mo6 1 0.71149186 0.25039666 0.96857100 1 1.549678 2.245745 -0.000105 4.546376 0.0
|
| 39 |
+
Mo Mo7 1 0.28850255 0.74960087 0.03143087 1 1.54963 2.245706 0.000106 4.546449 0.0
|
| 40 |
+
Mo Mo8 1 0.64068568 0.05152223 0.15736592 1 1.504329 2.13708 -0.003291 4.632355 -0.004
|
| 41 |
+
Mo Mo9 1 0.35930256 0.94847316 0.84263215 1 1.504327 2.137007 0.003291 4.632533 0.004
|
| 42 |
+
H H10 1 0.16546605 0.03695288 0.24582603 1 0.122545 0.112526 0.001695 0.990845 0.003
|
| 43 |
+
H H11 1 0.83453235 0.96305218 0.75417990 1 0.122526 0.112509 -0.001696 0.990757 -0.003
|
| 44 |
+
H H12 1 0.04574458 0.86702101 0.35442950 1 0.110508 0.143612 0.000615 1.01358 0.001
|
| 45 |
+
H H13 1 0.95425929 0.13297650 0.64557490 1 0.11049 0.143577 -0.000614 1.013733 -0.001
|
| 46 |
+
H H14 1 0.19514854 0.92868161 0.57306085 1 0.109611 0.112518 9e-05 1.008823 0.0
|
| 47 |
+
H H15 1 0.80486629 0.07132015 0.42694367 1 0.109628 0.11253 -9.1e-05 1.008791 0.0
|
| 48 |
+
H H16 1 0.45647284 0.14978182 0.66941658 1 0.112954 0.133272 0.000891 1.024534 0.001
|
| 49 |
+
H H17 1 0.54353658 0.85021995 0.33058616 1 0.112896 0.13324 -0.000891 1.024481 -0.001
|
| 50 |
+
H H18 1 0.01819960 0.67762388 0.64029570 1 0.112087 0.135776 0.00064 1.003423 0.001
|
| 51 |
+
H H19 1 0.98180075 0.32237139 0.35968853 1 0.112039 0.135706 -0.00064 1.003442 -0.001
|
| 52 |
+
H H20 1 0.79993525 0.57573796 0.43353937 1 0.122587 0.103608 0.001625 1.001511 0.002
|
| 53 |
+
H H21 1 0.20005258 0.42425631 0.56644886 1 0.122603 0.103692 -0.001624 1.001416 -0.002
|
| 54 |
+
H H22 1 0.69899903 0.33092972 0.73431558 1 0.113421 0.131466 0.000827 1.022335 0.001
|
| 55 |
+
H H23 1 0.30101901 0.66907736 0.26568136 1 0.113428 0.131497 -0.000827 1.0223 -0.001
|
| 56 |
+
H H24 1 0.96250650 0.55140494 0.79159882 1 0.116852 0.130968 5.9e-05 0.995735 0.0
|
| 57 |
+
H H25 1 0.03751520 0.44860102 0.20839223 1 0.116819 0.131006 -5.9e-05 0.99572 0.0
|
| 58 |
+
C C26 1 0.22620434 0.05515113 0.33918344 1 0.060568 0.134853 0.000135 3.87241 -0.001
|
| 59 |
+
C C27 1 0.77378759 0.94484321 0.66082160 1 0.060659 0.135003 -0.000133 3.87195 0.001
|
| 60 |
+
C C28 1 0.45288113 0.20703821 0.50836567 1 0.115673 0.153578 0.00196 4.01856 0.002
|
| 61 |
+
C C29 1 0.54712253 0.79296255 0.49164471 1 0.115672 0.153606 -0.00196 4.018358 -0.002
|
| 62 |
+
C C30 1 0.16082817 0.96250603 0.40124365 1 -0.07541 -0.114552 0.005678 3.898198 0.007
|
| 63 |
+
C C31 1 0.83917711 0.03750326 0.59875283 1 -0.075486 -0.114673 -0.00568 3.898082 -0.007
|
| 64 |
+
C C32 1 0.24361316 0.99705734 0.52114130 1 -0.061409 -0.01526 -0.00261 3.929681 -0.002
|
| 65 |
+
C C33 1 0.75639267 0.00293802 0.47886641 1 -0.06149 -0.015325 0.002606 3.930318 0.002
|
| 66 |
+
C C34 1 0.39097314 0.12084165 0.57577067 1 -0.070937 -0.134917 0.003177 3.883811 0.003
|
| 67 |
+
C C35 1 0.60904547 0.87917086 0.42423587 1 -0.070793 -0.134817 -0.003177 3.883526 -0.003
|
| 68 |
+
C C36 1 0.61100326 0.33679875 0.55393276 1 0.116725 0.156014 0.001551 4.005988 0.001
|
| 69 |
+
C C37 1 0.38899827 0.66319983 0.44606813 1 0.116845 0.156193 -0.001552 4.006362 -0.001
|
| 70 |
+
C C38 1 0.90256921 0.58170287 0.61779728 1 -0.076154 -0.125424 0.005306 3.93113 0.006
|
| 71 |
+
C C39 1 0.09744595 0.41829989 0.38219219 1 -0.076151 -0.125331 -0.005304 3.931399 -0.006
|
| 72 |
+
C C40 1 0.78413571 0.52603634 0.50361274 1 0.048907 0.096161 0.000545 3.941703 -0.001
|
| 73 |
+
C C41 1 0.21586270 0.47396110 0.49637461 1 0.048869 0.096016 -0.000544 3.941884 0.001
|
| 74 |
+
C C42 1 0.72497041 0.38690428 0.66968168 1 -0.065589 -0.120061 0.003255 3.877603 0.003
|
| 75 |
+
C C43 1 0.27504727 0.61310176 0.33032068 1 -0.065648 -0.120237 -0.003255 3.87766 -0.003
|
| 76 |
+
C C44 1 0.87181138 0.51099053 0.70185914 1 -0.051754 0.005694 -0.002332 3.898866 -0.002
|
| 77 |
+
C C45 1 0.12819724 0.48900903 0.29813034 1 -0.05166 0.005666 0.002332 3.898995 0.002
|
| 78 |
+
N N46 1 0.36773528 0.17384279 0.39184590 1 -0.344209 -0.284495 0.070751 3.617285 0.09
|
| 79 |
+
N N47 1 0.63226446 0.82616224 0.60815385 1 -0.344248 -0.284625 -0.070734 3.617901 -0.09
|
| 80 |
+
N N48 1 0.64231818 0.40701306 0.47323005 1 -0.34847 -0.280929 0.069238 3.617929 0.088
|
| 81 |
+
N N49 1 0.35768385 0.59299084 0.52676116 1 -0.348567 -0.28101 -0.069222 3.618452 -0.088
|
| 82 |
+
O O50 1 0.79873650 0.14260460 0.07825242 1 -0.590239 -0.861687 0.00095 2.007387 0.001
|
| 83 |
+
O O51 1 0.20125693 0.85739401 0.92174940 1 -0.590242 -0.861707 -0.00095 2.007421 -0.001
|
| 84 |
+
O O52 1 0.72993885 0.40022064 0.09066473 1 -0.58331 -0.85701 0.000914 2.090973 0.001
|
| 85 |
+
O O53 1 0.27005248 0.59977584 0.90933886 1 -0.58332 -0.857021 -0.000913 2.09106 -0.001
|
| 86 |
+
O O54 1 0.55148434 0.87105319 0.98511678 1 -0.510952 -0.93585 -0.001365 2.274792 -0.002
|
| 87 |
+
O O55 1 0.44850946 0.12894650 0.01488444 1 -0.510949 -0.935893 0.001366 2.274755 0.002
|
| 88 |
+
O O56 1 0.46555833 0.67481772 0.13330008 1 -0.58977 -0.883512 0.001567 2.091834 0.002
|
| 89 |
+
O O57 1 0.53443818 0.32518196 0.86670243 1 -0.589795 -0.883529 -0.001567 2.091869 -0.002
|
| 90 |
+
O O58 1 0.63849907 0.60173038 0.98711977 1 -0.493525 -0.842199 0.002181 2.202675 0.002
|
| 91 |
+
O O59 1 0.36149436 0.39826825 0.01288366 1 -0.493539 -0.842212 -0.002182 2.202928 -0.002
|
| 92 |
+
O O60 1 0.56655616 0.47454390 0.25605395 1 -0.55657 -0.775572 0.039735 2.095117 0.053
|
| 93 |
+
O O61 1 0.43343641 0.52546004 0.74393634 1 -0.55658 -0.77587 -0.039764 2.094693 -0.053
|
| 94 |
+
O O62 1 0.67132603 0.19475257 0.26950540 1 -0.533305 -0.737462 -0.000363 1.871982 0.001
|
| 95 |
+
O O63 1 0.32867259 0.80524927 0.73049937 1 -0.533286 -0.737434 0.000364 1.872172 -0.001
|
| 96 |
+
O O64 1 0.79036918 0.95434175 0.21721379 1 -0.505774 -0.675824 -0.001099 1.791377 -0.001
|
| 97 |
+
O O65 1 0.20962794 0.04565579 0.78279179 1 -0.505723 -0.675702 0.001099 1.791482 0.001
|
| 98 |
+
O O66 1 0.59408966 0.06861529 0.85323642 1 -0.590277 -0.859426 0.000252 2.002252 0.0
|
| 99 |
+
O O67 1 0.40590377 0.93138333 0.14676621 1 -0.590257 -0.859414 -0.000252 2.002395 0.0
|
| 100 |
+
O O68 1 0.91235443 0.30739152 0.93775152 1 -0.493988 -0.64887 0.000235 1.707061 0.0
|
| 101 |
+
O O69 1 0.08763997 0.69260603 0.06225196 1 -0.493925 -0.648829 -0.000235 1.707024 0.0
|
| 102 |
+
O O70 1 0.74143579 0.76833677 0.83091914 1 -0.463067 -0.724626 -0.052577 2.083476 -0.069
|
| 103 |
+
O O71 1 0.25855093 0.23165431 0.16907572 1 -0.463099 -0.724651 0.052567 2.083573 0.069
|
| 104 |
+
O O72 1 0.84251745 0.67440113 0.22837298 1 -0.498936 -0.633721 -0.000499 1.692965 -0.001
|
| 105 |
+
O O73 1 0.15746794 0.32559000 0.77162966 1 -0.498903 -0.633786 0.000498 1.692676 0.001
|
qmof_database/relaxed_structures/qmof-8eb67f4.cif
ADDED
|
@@ -0,0 +1,219 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Zr3H23C44N2O16F5
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 19.22042507
|
| 5 |
+
_cell_length_b 19.19486501
|
| 6 |
+
_cell_length_c 19.19221439
|
| 7 |
+
_cell_angle_alpha 59.33740091
|
| 8 |
+
_cell_angle_beta 59.96144082
|
| 9 |
+
_cell_angle_gamma 59.94911980
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Zr3H23C44N2O16F5
|
| 12 |
+
_chemical_formula_sum 'Zr6 H46 C88 N4 O32 F10'
|
| 13 |
+
_cell_volume 4977.88762091
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Zr Zr0 1 0.90807589 0.40665203 0.59332889 1 2.634653 0 1.625425 2.372727 0 2.757602 0
|
| 35 |
+
Zr Zr1 1 0.09190025 0.59281491 0.40719930 1 2.634031 0 1.625015 2.372642 0 2.757627 0
|
| 36 |
+
Zr Zr2 1 0.09190002 0.40664172 0.59342360 1 2.635667 0 1.625829 2.372538 0 2.758189 0
|
| 37 |
+
Zr Zr3 1 0.90801589 0.59289561 0.40718343 1 2.630472 0 1.62544 2.372914 0 2.75705 0
|
| 38 |
+
Zr Zr4 1 0.90833143 0.59137511 0.59194614 1 2.634097 0 1.628842 2.372432 0 2.766575 0
|
| 39 |
+
Zr Zr5 1 0.09166349 0.40809386 0.40859434 1 2.633258 0 1.62898 2.37291 0 2.765721 0
|
| 40 |
+
H H6 1 0.92790898 0.42523114 0.71898521 1 0.60639 0 0.331845 0.423076 0 0.856444 0
|
| 41 |
+
H H7 1 0.92787213 0.71842629 0.42577955 1 0.595194 0 0.331914 0.423146 0 0.857261 0
|
| 42 |
+
H H8 1 0.21715415 0.42760159 0.42810242 1 0.627134 0 0.331118 0.422734 0 0.857182 0
|
| 43 |
+
H H9 1 0.92712187 0.42765888 0.42803884 1 0.617595 0 0.331215 0.422719 0 0.856999 0
|
| 44 |
+
H H10 1 0.32042311 0.61394017 0.17657243 1 0.135018 0 0.117506 0.144516 0 0.980347 0
|
| 45 |
+
H H11 1 0.67739055 0.38800984 0.82114758 1 0.12908 0 0.116119 0.144433 0 0.981623 0
|
| 46 |
+
H H12 1 0.67715500 0.61399189 0.81729727 1 0.079336 0 0.110513 0.118903 0 0.987974 0
|
| 47 |
+
H H13 1 0.55046140 0.61315100 0.94511640 1 0.107141 0 0.100168 0.11151 0 1.048041 0
|
| 48 |
+
H H14 1 0.31702366 0.39115132 0.17755269 1 0.096061 0 0.109909 0.118321 0 0.988383 0
|
| 49 |
+
H H15 1 0.44520944 0.39028538 0.05123209 1 0.096199 0 0.099263 0.110698 0 1.048953 0
|
| 50 |
+
H H16 1 0.11317839 0.82071015 0.38852233 1 0.096927 0 0.116071 0.142445 0 0.983768 0
|
| 51 |
+
H H17 1 0.88889481 0.17631751 0.61423995 1 0.097419 0 0.117674 0.144762 0 0.980558 0
|
| 52 |
+
H H18 1 0.11412785 0.17708143 0.39147344 1 0.114062 0 0.110234 0.118606 0 0.987729 0
|
| 53 |
+
H H19 1 0.11289291 0.05091522 0.39058289 1 0.131533 0 0.09943 0.110786 0 1.048617 0
|
| 54 |
+
H H20 1 0.89118810 0.81695549 0.61440158 1 0.102573 0 0.110257 0.118853 0 0.988329 0
|
| 55 |
+
H H21 1 0.89076339 0.94494153 0.61341193 1 0.127545 0 0.100194 0.111361 0 1.048206 0
|
| 56 |
+
H H22 1 0.31790555 0.17869569 0.39045088 1 0.1031 0 0.11787 0.145027 0 0.98038 0
|
| 57 |
+
H H23 1 0.67945627 0.81802205 0.61287442 1 0.1195 0 0.117757 0.144943 0 0.980825 0
|
| 58 |
+
H H24 1 0.67594220 0.82048779 0.38936099 1 0.079156 0 0.109721 0.117044 0 0.988921 0
|
| 59 |
+
H H25 1 0.54953350 0.94843571 0.38941515 1 0.1481 0 0.100015 0.111753 0 1.048839 0
|
| 60 |
+
H H26 1 0.31978594 0.17486019 0.61549574 1 0.092533 0 0.108463 0.115252 0 0.992108 0
|
| 61 |
+
H H27 1 0.44835883 0.04886762 0.61338458 1 0.127738 0 0.099159 0.110044 0 1.050402 0
|
| 62 |
+
H H28 1 0.89001640 0.61257775 0.81829159 1 0.127648 0 0.117899 0.145175 0 0.980605 0
|
| 63 |
+
H H29 1 0.11317098 0.39013582 0.17906815 1 0.123892 0 0.117899 0.144953 0 0.980622 0
|
| 64 |
+
H H30 1 0.89018547 0.61521189 0.17517485 1 0.078541 0 0.108238 0.115051 0 0.992093 0
|
| 65 |
+
H H31 1 0.88977572 0.61321163 0.04907225 1 0.110432 0 0.098928 0.110023 0 1.050889 0
|
| 66 |
+
H H32 1 0.11439194 0.38890956 0.82093438 1 0.080548 0 0.109608 0.117223 0 0.988932 0
|
| 67 |
+
H H33 1 0.11296858 0.38916253 0.94870544 1 0.091857 0 0.100163 0.111774 0 1.04837 0
|
| 68 |
+
H H34 1 0.11344747 0.81636665 0.17784840 1 0.04356 0 0.102006 0.102406 0 1.032775 0
|
| 69 |
+
H H35 1 0.89062033 0.81816607 0.17985002 1 0.044218 0 0.101808 0.102875 0 1.032605 0
|
| 70 |
+
H H36 1 0.89250458 0.17716486 0.81666544 1 0.059769 0 0.102048 0.104309 0 1.02944 0
|
| 71 |
+
H H37 1 0.11121951 0.17951247 0.81874375 1 0.062213 0 0.101631 0.102683 0 1.031998 0
|
| 72 |
+
H H38 1 0.31969131 0.38769941 0.61493490 1 0.14602 0 0.117215 0.144172 0 0.98157 0
|
| 73 |
+
H H39 1 0.67763223 0.61414988 0.38844823 1 0.098948 0 0.116941 0.144197 0 0.981383 0
|
| 74 |
+
H H40 1 0.67643430 0.38865595 0.61581497 1 0.09843 0 0.109609 0.117176 0 0.988836 0
|
| 75 |
+
H H41 1 0.55008922 0.38856495 0.61468109 1 0.13559 0 0.099877 0.111478 0 1.047567 0
|
| 76 |
+
H H42 1 0.31893794 0.61515742 0.38955880 1 0.074432 0 0.109558 0.117668 0 0.988718 0
|
| 77 |
+
H H43 1 0.44650662 0.61401524 0.38945051 1 0.106503 0 0.099432 0.110994 0 1.048457 0
|
| 78 |
+
H H44 1 0.19830064 0.11579350 0.86901683 1 0.422354 0 0.297178 0.287095 0 0.97041 0
|
| 79 |
+
H H45 1 0.25142789 0.02604868 0.93148553 1 0.43097 0 0.298856 0.28643 0 0.959192 0
|
| 80 |
+
H H46 1 0.18297394 0.88383670 0.13124938 1 0.41755 0 0.297589 0.287766 0 0.968696 0
|
| 81 |
+
H H47 1 0.20772299 0.97415780 0.06922948 1 0.423258 0 0.298981 0.285884 0 0.959593 0
|
| 82 |
+
H H48 1 0.80165154 0.13101451 0.88463804 1 0.423255 0 0.297557 0.287087 0 0.969847 0
|
| 83 |
+
H H49 1 0.74902120 0.06837415 0.97463603 1 0.427914 0 0.2991 0.285935 0 0.959677 0
|
| 84 |
+
H H50 1 0.81668362 0.86877376 0.11656189 1 0.420608 0 0.297088 0.28689 0 0.971316 0
|
| 85 |
+
H H51 1 0.79129471 0.93060721 0.02655279 1 0.432571 0 0.298989 0.286208 0 0.959539 0
|
| 86 |
+
C C52 1 0.76401716 0.50117815 0.73224125 1 1.55355 0 0.236197 0.639716 0 4.099786 0
|
| 87 |
+
C C53 1 0.00239907 0.73172131 0.50174371 1 1.554165 0 0.23663 0.63945 0 4.10106 0
|
| 88 |
+
C C54 1 0.23113719 0.50328011 0.26332038 1 1.552327 0 0.236464 0.640703 0 4.101602 0
|
| 89 |
+
C C55 1 0.00225124 0.26285805 0.50364000 1 1.577164 0 0.237492 0.641812 0 4.09922 0
|
| 90 |
+
C C56 1 0.00223185 0.26104423 0.73428524 1 1.527433 0 0.235462 0.644922 0 4.086958 0
|
| 91 |
+
C C57 1 0.76368341 0.50180150 0.50273014 1 1.555656 0 0.235585 0.638202 0 4.100714 0
|
| 92 |
+
C C58 1 0.00235377 0.73384664 0.26160739 1 1.530824 0 0.235696 0.644677 0 4.0849 0
|
| 93 |
+
C C59 1 0.23175593 0.50205444 0.50248696 1 1.554964 0 0.235519 0.638572 0 4.101477 0
|
| 94 |
+
C C60 1 0.00281253 0.50072604 0.73238929 1 1.562684 0 0.23649 0.640348 0 4.100073 0
|
| 95 |
+
C C61 1 0.23114001 0.26284655 0.50414075 1 1.563449 0 0.236659 0.64006 0 4.101633 0
|
| 96 |
+
C C62 1 0.00199761 0.50371635 0.26329053 1 1.562532 0 0.237001 0.641037 0 4.101571 0
|
| 97 |
+
C C63 1 0.76418802 0.73190789 0.50123253 1 1.544693 0 0.236298 0.639325 0 4.100886 0
|
| 98 |
+
C C64 1 0.30910280 0.50259736 0.18604304 1 0.006259 0 -0.014623 -0.012839 0 3.994119 0
|
| 99 |
+
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|
qmof_database/relaxed_structures/qmof-90d1dd5.cif
ADDED
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH28C38N2O5
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 10.20909128
|
| 5 |
+
_cell_length_b 10.06807403
|
| 6 |
+
_cell_length_c 15.68800000
|
| 7 |
+
_cell_angle_alpha 74.40227867
|
| 8 |
+
_cell_angle_beta 75.78796118
|
| 9 |
+
_cell_angle_gamma 75.39908642
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH28C38N2O5
|
| 12 |
+
_chemical_formula_sum 'Cd2 H56 C76 N4 O10'
|
| 13 |
+
_cell_volume 1475.38676954
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_charge
|
| 43 |
+
_atom_site_pbe_bader_spin_density
|
| 44 |
+
_atom_site_pbe_cm5_charge
|
| 45 |
+
_atom_site_pbe_ddec_charge
|
| 46 |
+
_atom_site_pbe_ddec_spin_density
|
| 47 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 48 |
+
_atom_site_pbe_magmom
|
| 49 |
+
Cd Cd0 1 0.20061145 0.30492844 0.47230245 1 0 1.186091 0 1.628647 0 0 0.99505 0 2.081353 0 0 1.051025 0 2.026469 0 1.308541 0 0.787795 0.954652 0 2.118735 0
|
| 50 |
+
Cd Cd1 1 0.79938792 0.69507084 0.52769752 1 0 1.186039 0 1.628763 0 0 0.994989 0 2.081481 0 0 1.050964 0 2.026596 0 1.308686 0 0.787771 0.954592 0 2.118862 0
|
| 51 |
+
H H2 1 0.18846692 0.01415900 0.47410173 1 0 0.419099 0 0.832743 0 0 0.40188 0 0.888228 0 0 0.409956 0 0.878812 0 0.605502 0 0.313485 0.395803 0 0.895564 0
|
| 52 |
+
H H3 1 0.81153002 0.98584238 0.52589827 1 0 0.419072 0 0.832777 0 0 0.401854 0 0.888262 0 0 0.409929 0 0.878847 0 0.605529 0 0.313464 0.395776 0 0.8956 0
|
| 53 |
+
H H4 1 0.35133320 0.99276983 0.46705996 1 0 0.42817 0 0.879327 0 0 0.391372 0 0.953177 0 0 0.40332 0 0.935884 0 0.656658 0 0.282467 0.382797 0 0.965608 0
|
| 54 |
+
H H5 1 0.64866475 0.00723156 0.53293988 1 0 0.428168 0 0.879318 0 0 0.391365 0 0.953173 0 0 0.403313 0 0.93588 0 0.656635 0 0.282476 0.382789 0 0.965604 0
|
| 55 |
+
H H6 1 0.13100454 0.56466278 0.31097240 1 0 0.084025 0 0.975182 0 0 0.091433 0 1.041381 0 0 0.093274 0 1.040518 0 0.127353 0 0.112708 0.090161 0 1.041593 0
|
| 56 |
+
H H7 1 0.86899927 0.43533966 0.68902887 1 0 0.084141 0 0.975112 0 0 0.091451 0 1.041389 0 0 0.093294 0 1.040521 0 0.127375 0 0.1127 0.09016 0 1.041632 0
|
| 57 |
+
H H8 1 0.35138645 0.16166310 0.30538296 1 0 0.079405 0 0.965607 0 0 0.087819 0 1.031173 0 0 0.089713 0 1.029586 0 0.124976 0 0.114003 0.086261 0 1.032763 0
|
| 58 |
+
H H9 1 0.64861655 0.83833829 0.69461415 1 0 0.079376 0 0.965621 0 0 0.087783 0 1.031204 0 0 0.089673 0 1.029627 0 0.12493 0 0.113967 0.086225 0 1.032795 0
|
| 59 |
+
H H10 1 0.39830355 0.59683860 0.69315088 1 0 0.086479 0 0.966714 0 0 0.096663 0 1.031147 0 0 0.098169 0 1.031708 0 0.059276 0 0.097658 0.095655 0 1.030572 0
|
| 60 |
+
H H11 1 0.60169623 0.40315858 0.30684748 1 0 0.086467 0 0.966767 0 0 0.096671 0 1.031177 0 0 0.098162 0 1.031755 0 0.059265 0 0.097645 0.095663 0 1.030602 0
|
| 61 |
+
H H12 1 0.54416158 0.39562394 0.63166674 1 0 0.104149 0 0.966704 0 0 0.114232 0 1.030487 0 0 0.116218 0 1.030272 0 0.108679 0 0.102377 0.1127 0 1.031006 0
|
| 62 |
+
H H13 1 0.45583679 0.60437008 0.36833430 1 0 0.104161 0 0.966733 0 0 0.114266 0 1.030477 0 0 0.116252 0 1.030262 0 0.108666 0 0.102398 0.112731 0 1.031 0
|
| 63 |
+
H H14 1 0.43538530 0.22379646 0.14076218 1 0 0.096267 0 0.986603 0 0 0.105336 0 1.05185 0 0 0.107604 0 1.052677 0 0.059473 0 0.099794 0.103259 0 1.052575 0
|
| 64 |
+
H H15 1 0.56461366 0.77620493 0.85923494 1 0 0.09628 0 0.986594 0 0 0.105347 0 1.051848 0 0 0.107617 0 1.052671 0 0.059594 0 0.0998 0.103269 0 1.052574 0
|
| 65 |
+
H H16 1 0.36730986 0.59561896 0.85381289 1 0 0.084826 0 0.975109 0 0 0.095372 0 1.040282 0 0 0.097459 0 1.040738 0 0.085499 0 0.094676 0.094033 0 1.04 0
|
| 66 |
+
H H17 1 0.63269052 0.40438032 0.14618628 1 0 0.084838 0 0.975133 0 0 0.095386 0 1.040305 0 0 0.097469 0 1.040773 0 0.085495 0 0.094678 0.094046 0 1.040022 0
|
| 67 |
+
H H18 1 0.28100796 0.41157400 0.61581905 1 0 0.077865 0 0.960407 0 0 0.085471 0 1.027415 0 0 0.086516 0 1.027568 0 0.116604 0 0.114839 0.084743 0 1.027029 0
|
| 68 |
+
H H19 1 0.71898959 0.58842423 0.38417948 1 0 0.077821 0 0.960444 0 0 0.085422 0 1.027465 0 0 0.086465 0 1.027619 0 0.116586 0 0.114827 0.084693 0 1.027079 0
|
| 69 |
+
H H20 1 0.01452766 0.14247926 0.65356380 1 0 0.077944 0 0.926073 0 0 0.089633 0 0.984363 0 0 0.091418 0 0.983275 0 0.084819 0 0.117829 0.088576 0 0.984828 0
|
| 70 |
+
H H21 1 0.98546930 0.85751687 0.34643774 1 0 0.077957 0 0.926164 0 0 0.089646 0 0.984439 0 0 0.091431 0 0.98335 0 0.084808 0 0.117832 0.088588 0 0.984906 0
|
| 71 |
+
H H22 1 0.95300079 0.12774674 0.81760328 1 0 0.101382 0 0.960079 0 0 0.110811 0 1.023517 0 0 0.113185 0 1.024227 0 0.054946 0 0.103446 0.109127 0 1.02299 0
|
| 72 |
+
H H23 1 0.04699677 0.87225150 0.18239779 1 0 0.101412 0 0.959945 0 0 0.110844 0 1.023391 0 0 0.113218 0 1.0241 0 0.054991 0 0.103465 0.109159 0 1.022864 0
|
| 73 |
+
H H24 1 0.20111122 0.64467720 0.14450394 1 0 0.097286 0 0.978804 0 0 0.107609 0 1.042572 0 0 0.109328 0 1.044161 0 0.064175 0 0.101154 0.10607 0 1.042191 0
|
| 74 |
+
H H25 1 0.79888955 0.35532524 0.85549589 1 0 0.097304 0 0.97879 0 0 0.107639 0 1.042553 0 0 0.109364 0 1.044134 0 0.064202 0 0.101155 0.106099 0 1.042171 0
|
| 75 |
+
H H26 1 0.59024423 0.12609985 0.98697272 1 0 0.081217 0 0.99627 0 0 0.092184 0 1.061522 0 0 0.094719 0 1.060688 0 0.027028 0 0.093734 0.09044 0 1.062075 0
|
| 76 |
+
H H27 1 0.40975817 0.87389943 0.01302868 1 0 0.081208 0 0.996382 0 0 0.092185 0 1.061613 0 0 0.094716 0 1.060785 0 0.026889 0 0.09373 0.090441 0 1.062166 0
|
| 77 |
+
H H28 1 0.30674497 0.56241291 0.99472029 1 0 0.072085 0 0.935238 0 0 0.083906 0 0.996776 0 0 0.084916 0 0.997168 0 0.064345 0 0.099325 0.083256 0 0.996394 0
|
| 78 |
+
H H29 1 0.69325500 0.43758848 0.00527794 1 0 0.072064 0 0.935148 0 0 0.083886 0 0.9967 0 0 0.084896 0 0.997088 0 0.064374 0 0.099317 0.083236 0 0.996318 0
|
| 79 |
+
H H30 1 0.67911114 0.15296986 0.65699819 1 0 0.090508 0 0.976024 0 0 0.100034 0 1.041007 0 0 0.101978 0 1.04101 0 0.095976 0 0.098955 0.09859 0 1.041274 0
|
| 80 |
+
H H31 1 0.32088965 0.84702732 0.34300319 1 0 0.090475 0 0.976057 0 0 0.100014 0 1.041028 0 0 0.10196 0 1.041028 0 0.095948 0 0.098931 0.098571 0 1.041293 0
|
| 81 |
+
H H32 1 0.53251984 0.30066233 0.02208310 1 0 0.056454 0 0.981085 0 0 0.069379 0 1.044393 0 0 0.070731 0 1.043864 0 0.031238 0 0.094475 0.068421 0 1.04479 0
|
| 82 |
+
H H33 1 0.46748033 0.69933801 0.97791784 1 0 0.056513 0 0.981048 0 0 0.069397 0 1.044393 0 0 0.070748 0 1.043864 0 0.031228 0 0.094483 0.068439 0 1.044789 0
|
| 83 |
+
H H34 1 0.22677198 0.41361972 0.77895211 1 0 0.098191 0 0.99307 0 0 0.107869 0 1.055895 0 0 0.109944 0 1.057646 0 0.092854 0 0.100198 0.105801 0 1.056116 0
|
| 84 |
+
H H35 1 0.77322658 0.58637851 0.22104753 1 0 0.098223 0 0.993113 0 0 0.107891 0 1.055949 0 0 0.109964 0 1.057705 0 0.092698 0 0.10021 0.105814 0 1.056177 0
|
| 85 |
+
H H36 1 0.55695196 0.96503270 0.31546036 1 0 0.10178 0 0.966127 0 0 0.111153 0 1.028909 0 0 0.113883 0 1.028086 0 0.124668 0 0.101673 0.109212 0 1.029537 0
|
| 86 |
+
H H37 1 0.44304477 0.03496974 0.68453757 1 0 0.101822 0 0.966098 0 0 0.111172 0 1.028909 0 0 0.113903 0 1.028082 0 0.12465 0 0.101684 0.109239 0 1.029529 0
|
| 87 |
+
H H38 1 0.86576000 0.24071781 0.32531861 1 0 0.098198 0 0.964773 0 0 0.105693 0 1.031989 0 0 0.10818 0 1.031201 0 0.104195 0 0.099934 0.104005 0 1.03247 0
|
| 88 |
+
H H39 1 0.13424099 0.75927832 0.67468355 1 0 0.098208 0 0.964738 0 0 0.105722 0 1.031941 0 0 0.10821 0 1.031155 0 0.104346 0 0.099959 0.104024 0 1.032433 0
|
| 89 |
+
H H40 1 0.92049824 0.13712083 0.95955758 1 0 0.083458 0 0.972071 0 0 0.097023 0 1.033818 0 0 0.099374 0 1.032518 0 0.060265 0 0.099186 0.095186 0 1.034999 0
|
| 90 |
+
H H41 1 0.07950235 0.86287740 0.04044428 1 0 0.083483 0 0.972046 0 0 0.097053 0 1.033794 0 0 0.0994 0 1.032497 0 0.060254 0 0.09922 0.095226 0 1.034965 0
|
| 91 |
+
H H42 1 0.10845427 0.34882715 0.92270708 1 0 0.088027 0 0.958544 0 0 0.10102 0 1.017635 0 0 0.103967 0 1.016317 0 0.050857 0 0.09986 0.098875 0 1.018589 0
|
| 92 |
+
H H43 1 0.89154611 0.65117214 0.07729145 1 0 0.088092 0 0.958434 0 0 0.101035 0 1.017583 0 0 0.103981 0 1.016265 0 0.050836 0 0.099867 0.098891 0 1.018535 0
|
| 93 |
+
H H44 1 0.77600058 0.05935732 0.04194288 1 0 0.078018 0 0.999502 0 0 0.089106 0 1.065166 0 0 0.09132 0 1.06492 0 0.027512 0 0.092799 0.087502 0 1.065401 0
|
| 94 |
+
H H45 1 0.22399999 0.94064617 0.95805617 1 0 0.078029 0 0.999514 0 0 0.089115 0 1.065172 0 0 0.091335 0 1.064919 0 0.027556 0 0.092813 0.087511 0 1.065409 0
|
| 95 |
+
H H46 1 0.73541162 0.92652400 0.92491780 1 0 0.084451 0 0.95612 0 0 0.096896 0 1.014726 0 0 0.099399 0 1.014464 0 0.057419 0 0.094987 0.095265 0 1.014788 0
|
| 96 |
+
H H47 1 0.26458896 0.07347424 0.07508343 1 0 0.084447 0 0.956134 0 0 0.096898 0 1.014734 0 0 0.099401 0 1.01447 0 0.057435 0 0.094983 0.095268 0 1.014795 0
|
| 97 |
+
H H48 1 0.60014002 0.94782406 0.15406486 1 0 0.085279 0 0.965411 0 0 0.095392 0 1.027811 0 0 0.0971 0 1.029018 0 0.081856 0 0.095788 0.094318 0 1.026657 0
|
| 98 |
+
H H49 1 0.39985529 0.05218048 0.84593103 1 0 0.085239 0 0.965473 0 0 0.095331 0 1.027904 0 0 0.097039 0 1.029111 0 0.081798 0 0.095772 0.094257 0 1.026749 0
|
| 99 |
+
H H50 1 0.78676072 0.94113024 0.75901746 1 0 0.08595 0 0.969602 0 0 0.098228 0 1.028411 0 0 0.100555 0 1.028553 0 0.078276 0 0.097538 0.095844 0 1.029972 0
|
| 100 |
+
H H51 1 0.21324188 0.05886799 0.24098408 1 0 0.085846 0 0.969694 0 0 0.098141 0 1.02848 0 0 0.100484 0 1.028605 0 0.078526 0 0.097498 0.095759 0 1.030039 0
|
| 101 |
+
H H52 1 0.68864657 0.09883943 0.36117830 1 0 0.095781 0 0.961907 0 0 0.10635 0 1.025324 0 0 0.108634 0 1.024642 0 0.068489 0 0.10247 0.104602 0 1.026053 0
|
| 102 |
+
H H53 1 0.31135220 0.90115775 0.63882277 1 0 0.095793 0 0.961867 0 0 0.106364 0 1.025282 0 0 0.108648 0 1.024602 0 0.068416 0 0.102482 0.104616 0 1.026009 0
|
| 103 |
+
H H54 1 0.09256918 0.34090947 0.05513054 1 0 0.085858 0 0.958838 0 0 0.100019 0 1.015818 0 0 0.103011 0 1.014347 0 0.043043 0 0.098387 0.098116 0 1.01632 0
|
| 104 |
+
H H55 1 0.90743444 0.65908876 0.94487148 1 0 0.085912 0 0.958857 0 0 0.100069 0 1.015825 0 0 0.103061 0 1.014353 0 0.043039 0 0.098433 0.09817 0 1.016324 0
|
| 105 |
+
H H56 1 0.04355384 0.35756984 0.21363976 1 0 0.088907 0 0.978554 0 0 0.097711 0 1.042474 0 0 0.099486 0 1.044154 0 0.083085 0 0.09598 0.096044 0 1.042303 0
|
| 106 |
+
H H57 1 0.95644594 0.64242733 0.78636242 1 0 0.088862 0 0.978562 0 0 0.097668 0 1.042483 0 0 0.09944 0 1.044171 0 0.083096 0 0.095966 0.095993 0 1.042315 0
|
| 107 |
+
C C58 1 0.19609973 0.49250184 0.26977408 1 0 0.129466 0 3.707029 0 0 0.098644 0 3.958678 0 0 0.106177 0 3.977092 0 0.482004 0 0.045326 0.094842 0 3.945684 0
|
| 108 |
+
C C59 1 0.80389861 0.50750270 0.73022387 1 0 0.129267 0 3.706981 0 0 0.098547 0 3.958608 0 0 0.106082 0 3.977019 0 0.482349 0 0.045294 0.094751 0 3.945616 0
|
| 109 |
+
C C60 1 0.57762372 0.26543056 0.76268140 1 0 0.054921 0 3.77945 0 0 0.073573 0 4.002374 0 0 0.073173 0 4.027372 0 -0.062921 0 -0.006693 0.074236 0 3.985632 0
|
| 110 |
+
C C61 1 0.42237666 0.73456873 0.23731904 1 0 0.054895 0 3.779488 0 0 0.073538 0 4.002423 0 0 0.073138 0 4.027419 0 -0.062915 0 -0.006694 0.074201 0 3.98568 0
|
| 111 |
+
C C62 1 0.32026405 0.26778671 0.26675901 1 0 0.131788 0 3.721393 0 0 0.101877 0 3.970599 0 0 0.109408 0 3.98967 0 0.531604 0 0.047029 0.097682 0 3.958283 0
|
| 112 |
+
C C63 1 0.67973773 0.73221573 0.73323940 1 0 0.131883 0 3.721311 0 0 0.101942 0 3.970561 0 0 0.109474 0 3.989632 0 0.531871 0 0.047113 0.097746 0 3.958247 0
|
| 113 |
+
C C64 1 0.44161187 0.50217690 0.73834660 1 0 -0.053743 0 3.7777 0 0 -0.067204 0 4.031427 0 0 -0.068287 0 4.052022 0 0.016225 0 -0.090803 -0.065857 0 4.017749 0
|
| 114 |
+
C C65 1 0.55838791 0.49782028 0.26165303 1 0 -0.053795 0 3.777678 0 0 -0.067269 0 4.031407 0 0 -0.06834 0 4.052004 0 0.016382 0 -0.090823 -0.065921 0 4.017728 0
|
| 115 |
+
C C66 1 0.55539496 0.26129598 0.85756717 1 0 0.009051 0 3.761052 0 0 0.021604 0 3.98564 0 0 0.021025 0 4.009904 0 -0.011532 0 -0.010074 0.023254 0 3.968568 0
|
| 116 |
+
C C67 1 0.44460462 0.73870225 0.14243295 1 0 0.009068 0 3.761074 0 0 0.021636 0 3.98564 0 0 0.021059 0 4.009902 0 -0.01171 0 -0.010058 0.023286 0 3.968569 0
|
| 117 |
+
C C68 1 0.52126803 0.38902588 0.70405794 1 0 -0.097541 0 3.703063 0 0 -0.121342 0 3.95249 0 0 -0.123505 0 3.973129 0 -0.088659 0 -0.085158 -0.120754 0 3.939373 0
|
| 118 |
+
C C69 1 0.47873074 0.61097130 0.29594185 1 0 -0.097569 0 3.703195 0 0 -0.121379 0 3.952613 0 0 -0.123543 0 3.973246 0 -0.088736 0 -0.085216 -0.120791 0 3.939495 0
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| 119 |
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| 120 |
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| 134 |
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| 135 |
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| 136 |
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| 137 |
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| 138 |
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| 139 |
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| 140 |
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| 141 |
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| 142 |
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C C93 1 0.51722744 0.61473967 0.10984284 1 0 0.007788 0 3.731598 0 0 0.022073 0 3.968007 0 0 0.021145 0 3.992138 0 -0.027883 0 -0.020448 0.02202 0 3.952451 0
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| 143 |
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| 144 |
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C C95 1 0.38794954 0.86501572 0.08560080 1 0 -0.133993 0 3.785714 0 0 -0.154345 0 4.038297 0 0 -0.156549 0 4.058614 0 -0.038371 0 -0.102694 -0.153128 0 4.024123 0
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| 145 |
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| 146 |
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| 148 |
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| 150 |
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| 151 |
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| 152 |
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| 154 |
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| 155 |
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| 156 |
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C C107 1 0.12113784 0.65728087 0.49846871 1 0 0.713985 0 4.020828 0 0 0.661086 0 4.315908 0 0 0.698875 0 4.301112 0 1.723424 0 0.205286 0.635145 0 4.324929 0
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| 157 |
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|
| 158 |
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|
| 159 |
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|
| 160 |
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C C111 1 0.82248521 0.64854870 0.24595981 1 0 -0.164464 0 3.696283 0 0 -0.178514 0 3.936285 0 0 -0.186873 0 3.958149 0 0.055001 0 -0.084572 -0.173495 0 3.92313 0
|
| 161 |
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C C112 1 0.63214411 0.01851141 0.26496385 1 0 -0.059507 0 3.751814 0 0 -0.076037 0 4.003901 0 0 -0.078171 0 4.025844 0 -0.060845 0 -0.089221 -0.074515 0 3.988844 0
|
| 162 |
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C C113 1 0.36785707 0.98148892 0.73503437 1 0 -0.059684 0 3.751865 0 0 -0.076203 0 4.003955 0 0 -0.078336 0 4.025897 0 -0.060721 0 -0.089292 -0.074689 0 3.988896 0
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| 163 |
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| 164 |
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|
| 165 |
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| 166 |
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|
| 167 |
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C C118 1 0.05616432 0.27714607 0.90853326 1 0 -0.127165 0 3.740163 0 0 -0.143926 0 3.990182 0 0 -0.14759 0 4.00906 0 -0.083834 0 -0.091606 -0.141029 0 3.977029 0
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| 168 |
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| 169 |
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C C120 1 0.75679418 0.07207570 0.11088472 1 0 -0.135702 0 3.77994 0 0 -0.157198 0 4.033679 0 0 -0.160862 0 4.055752 0 -0.048151 0 -0.102283 -0.15429 0 4.018276 0
|
| 170 |
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C C121 1 0.24320357 0.92792674 0.88911496 1 0 -0.135794 0 3.780042 0 0 -0.157282 0 4.033774 0 0 -0.160949 0 4.055845 0 -0.048283 0 -0.102323 -0.154374 0 4.018374 0
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| 171 |
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C C122 1 0.69272978 0.02207984 0.87975575 1 0 -0.086208 0 3.810529 0 0 -0.099723 0 4.065055 0 0 -0.101057 0 4.085565 0 -0.088617 0 -0.102972 -0.098148 0 4.051241 0
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| 172 |
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C C123 1 0.30727241 0.97792050 0.12024359 1 0 -0.086215 0 3.810537 0 0 -0.099734 0 4.065069 0 0 -0.101068 0 4.085583 0 -0.088644 0 -0.10298 -0.098159 0 4.051255 0
|
| 173 |
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C C124 1 0.65770982 0.00849119 0.17407954 1 0 -0.068233 0 3.781761 0 0 -0.080565 0 4.03319 0 0 -0.08163 0 4.054757 0 -0.062062 0 -0.093449 -0.079129 0 4.017799 0
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| 174 |
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C C125 1 0.34228590 0.99151125 0.82591855 1 0 -0.068032 0 3.781712 0 0 -0.080343 0 4.033113 0 0 -0.081407 0 4.054683 0 -0.062048 0 -0.093355 -0.078908 0 4.017724 0
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| 175 |
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C C126 1 0.72037689 0.02955028 0.78590125 1 0 -0.083023 0 3.79892 0 0 -0.096055 0 4.046618 0 0 -0.098247 0 4.06834 0 -0.075234 0 -0.099099 -0.094269 0 4.033674 0
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| 176 |
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| 177 |
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C C128 1 0.70651460 0.09273174 0.29075179 1 0 -0.102249 0 3.7116 0 0 -0.119938 0 3.956379 0 0 -0.122845 0 3.978353 0 -0.023905 0 -0.083942 -0.117767 0 3.94167 0
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| 178 |
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| 179 |
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| 180 |
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| 181 |
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|
| 182 |
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|
| 183 |
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|
| 184 |
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|
| 185 |
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N N136 1 0.23947047 0.36043953 0.31464927 1 0 -0.329601 0 3.244383 0 0 -0.250281 0 3.504478 0 0 -0.271171 0 3.523041 0 -1.229016 0 -0.327412 -0.236756 0 3.490879 0
|
| 186 |
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N N137 1 0.76053010 0.63956396 0.68534851 1 0 -0.329536 0 3.244245 0 0 -0.250184 0 3.50428 0 0 -0.271076 0 3.522841 0 -1.229154 0 -0.327386 -0.236658 0 3.490678 0
|
| 187 |
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O O138 1 0.41503447 0.34924597 0.46501329 1 0 -0.626876 0 1.989622 0 0 -0.563097 0 2.241554 0 0 -0.593014 0 2.230643 0 -1.142498 0 -0.313216 -0.542218 0 2.248059 0
|
| 188 |
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O O139 1 0.58496509 0.65075752 0.53498847 1 0 -0.626925 0 1.989595 0 0 -0.563152 0 2.241569 0 0 -0.593058 0 2.230636 0 -1.142768 0 -0.313216 -0.542272 0 2.248076 0
|
| 189 |
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O O140 1 0.98751695 0.26044149 0.47086097 1 0 -0.652456 0 1.929954 0 0 -0.589903 0 2.168003 0 0 -0.618715 0 2.153936 0 -1.15063 0 -0.335644 -0.569613 0 2.176548 0
|
| 190 |
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O O141 1 0.01248079 0.73956095 0.52913999 1 0 -0.652437 0 1.929926 0 0 -0.589904 0 2.16796 0 0 -0.618716 0 2.153894 0 -1.150924 0 -0.335672 -0.569612 0 2.176505 0
|
| 191 |
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O O142 1 0.87230125 0.43607524 0.54309073 1 0 -0.632182 0 1.979047 0 0 -0.577993 0 2.230868 0 0 -0.605001 0 2.218154 0 -1.163475 0 -0.314393 -0.558264 0 2.238643 0
|
| 192 |
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O O143 1 0.12770074 0.56392615 0.45691228 1 0 -0.632157 0 1.979042 0 0 -0.577991 0 2.230845 0 0 -0.604999 0 2.218127 0 -1.163336 0 -0.314374 -0.558265 0 2.238622 0
|
| 193 |
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O O144 1 0.50472814 0.12456872 0.52970387 1 0 -0.599407 0 1.94525 0 0 -0.542205 0 2.161405 0 0 -0.56816 0 2.151253 0 -1.151558 0 -0.299537 -0.523698 0 2.167643 0
|
| 194 |
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O O145 1 0.49527284 0.87543267 0.47029612 1 0 -0.599393 0 1.945143 0 0 -0.542167 0 2.161274 0 0 -0.568134 0 2.151139 0 -1.151635 0 -0.299497 -0.523661 0 2.167506 0
|
| 195 |
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O O146 1 0.26364030 0.06454738 0.45838492 1 0 -0.842435 0 1.864954 0 0 -0.785763 0 2.066729 0 0 -0.805341 0 2.035014 0 -1.249369 0 -0.582455 -0.771756 0 2.089416 0
|
| 196 |
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O O147 1 0.73635786 0.93545296 0.54161442 1 0 -0.842401 0 1.864962 0 0 -0.78572 0 2.06674 0 0 -0.805294 0 2.035021 0 -1.249374 0 -0.582439 -0.771711 0 2.089428 0
|
qmof_database/relaxed_structures/qmof-913038d.cif
ADDED
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH20C18(N2O3)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.03275009
|
| 5 |
+
_cell_length_b 9.28154723
|
| 6 |
+
_cell_length_c 14.49026970
|
| 7 |
+
_cell_angle_alpha 75.53495158
|
| 8 |
+
_cell_angle_beta 81.02205031
|
| 9 |
+
_cell_angle_gamma 78.14608090
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH20C18(N2O3)2
|
| 12 |
+
_chemical_formula_sum 'Cd2 H40 C36 N8 O12'
|
| 13 |
+
_cell_volume 1144.18425345
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
Cd Cd0 1 0.12052597 0.30534403 0.02904269 1 0 1.093974 0 1.720038 0 0 0.89039 0 2.184154 0 0 0.951185 0 2.128472 0 0 0.762915 0.847657 0 2.222079 0
|
| 49 |
+
Cd Cd1 1 0.87948050 0.69465024 0.97095742 1 0 1.093965 0 1.720033 0 0 0.890383 0 2.184156 0 0 0.951179 0 2.128472 0 0 0.762903 0.847649 0 2.222082 0
|
| 50 |
+
H H2 1 0.63193507 0.01168337 0.43425687 1 0 0.3213 0 0.936269 0 0 0.302408 0 1.005646 0 0 0.310074 0 0.999819 0 0 0.292694 0.297062 0 1.009696 0
|
| 51 |
+
H H3 1 0.36807110 0.98832667 0.56573995 1 0 0.321307 0 0.936281 0 0 0.302469 0 1.005561 0 0 0.310135 0 0.999736 0 0 0.292771 0.29713 0 1.00959 0
|
| 52 |
+
H H4 1 0.59127512 0.83053036 0.48757516 1 0 0.344816 0 0.91337 0 0 0.326078 0 0.976552 0 0 0.335297 0 0.967982 0 0 0.294138 0.319492 0 0.982794 0
|
| 53 |
+
H H5 1 0.40872389 0.16948221 0.51243089 1 0 0.344915 0 0.913144 0 0 0.326228 0 0.976272 0 0 0.335447 0 0.967698 0 0 0.294158 0.31964 0 0.982522 0
|
| 54 |
+
H H6 1 0.64041268 0.90310065 0.64501708 1 0 0.328825 0 0.867202 0 0 0.321595 0 0.91301 0 0 0.328412 0 0.908422 0 0 0.318928 0.316815 0 0.916249 0
|
| 55 |
+
H H7 1 0.35958463 0.09690171 0.35498602 1 0 0.328798 0 0.867209 0 0 0.321569 0 0.913021 0 0 0.328386 0 0.908434 0 0 0.318903 0.316789 0 0.91626 0
|
| 56 |
+
H H8 1 0.62431789 0.82726311 0.76946390 1 0 0.359866 0 0.929356 0 0 0.333524 0 1.003109 0 0 0.343966 0 0.99374 0 0 0.294153 0.326186 0 1.00962 0
|
| 57 |
+
H H9 1 0.37568426 0.17273012 0.23053818 1 0 0.359894 0 0.929347 0 0 0.333549 0 1.003105 0 0 0.34399 0 0.993734 0 0 0.294165 0.32621 0 1.009615 0
|
| 58 |
+
H H10 1 0.87969553 0.08626457 0.04120178 1 0 0.10346 0 0.943053 0 0 0.108908 0 1.009538 0 0 0.112404 0 1.005948 0 0 0.121251 0.106243 0 1.012372 0
|
| 59 |
+
H H11 1 0.12030866 0.91372295 0.95879830 1 0 0.103494 0 0.943039 0 0 0.108874 0 1.009546 0 0 0.112367 0 1.005966 0 0 0.121238 0.106212 0 1.012378 0
|
| 60 |
+
H H12 1 0.74281789 0.90207381 0.16006439 1 0 0.116728 0 0.956953 0 0 0.123717 0 1.024126 0 0 0.12698 0 1.022763 0 0 0.113346 0.121535 0 1.025001 0
|
| 61 |
+
H H13 1 0.25718051 0.09792177 0.83993973 1 0 0.116723 0 0.957046 0 0 0.12376 0 1.024165 0 0 0.127024 0 1.022805 0 0 0.113374 0.121577 0 1.025041 0
|
| 62 |
+
H H14 1 0.88444755 0.05916747 0.38389887 1 0 0.105817 0 0.937525 0 0 0.118248 0 0.990806 0 0 0.121761 0 0.98975 0 0 0.109585 0.11571 0 0.991714 0
|
| 63 |
+
H H15 1 0.11554574 0.94085292 0.61609883 1 0 0.105824 0 0.937511 0 0 0.118235 0 0.990816 0 0 0.121748 0 0.989762 0 0 0.109574 0.115694 0 0.991728 0
|
| 64 |
+
H H16 1 0.02255706 0.23469890 0.25406657 1 0 0.092496 0 0.9331 0 0 0.101404 0 0.992219 0 0 0.104728 0 0.989409 0 0 0.118067 0.099003 0 0.994197 0
|
| 65 |
+
H H17 1 0.97744371 0.76530999 0.74592544 1 0 0.09255 0 0.933221 0 0 0.101463 0 0.992307 0 0 0.104788 0 0.989494 0 0 0.118098 0.099062 0 0.994286 0
|
| 66 |
+
H H18 1 0.21824492 0.36668908 0.80238285 1 0 0.086108 0 0.96285 0 0 0.092192 0 1.0305 0 0 0.094755 0 1.028439 0 0 0.118835 0.090396 0 1.031892 0
|
| 67 |
+
H H19 1 0.78176415 0.63330294 0.19761945 1 0 0.086094 0 0.962981 0 0 0.092169 0 1.030629 0 0 0.094734 0 1.028565 0 0 0.11885 0.090374 0 1.03202 0
|
| 68 |
+
H H20 1 0.35028042 0.53662428 0.66987144 1 0 0.133793 0 0.926314 0 0 0.141253 0 0.983988 0 0 0.146006 0 0.980513 0 0 0.119328 0.137785 0 0.986648 0
|
| 69 |
+
H H21 1 0.64972081 0.46337462 0.33013047 1 0 0.133827 0 0.926291 0 0 0.141332 0 0.983908 0 0 0.146086 0 0.98043 0 0 0.119349 0.137865 0 0.986568 0
|
| 70 |
+
H H22 1 0.48248355 0.72468564 0.88357543 1 0 0.124841 0 0.967681 0 0 0.134554 0 1.024808 0 0 0.138205 0 1.02378 0 0 0.114164 0.131812 0 1.025936 0
|
| 71 |
+
H H23 1 0.51751114 0.27531902 0.11642753 1 0 0.124902 0 0.967662 0 0 0.134539 0 1.024873 0 0 0.138182 0 1.023852 0 0 0.114185 0.131797 0 1.026002 0
|
| 72 |
+
H H24 1 0.33857966 0.55107209 0.00739362 1 0 0.077658 0 0.951824 0 0 0.086052 0 1.017499 0 0 0.087943 0 1.016672 0 0 0.116688 0.084853 0 1.017874 0
|
| 73 |
+
H H25 1 0.66141654 0.44893025 0.99260752 1 0 0.07763 0 0.951878 0 0 0.08601 0 1.017578 0 0 0.0879 0 1.016746 0 0 0.116679 0.084811 0 1.017954 0
|
| 74 |
+
H H26 1 0.44987196 0.89586150 0.20779183 1 0 0.089877 0 0.933551 0 0 0.105794 0 0.99243 0 0 0.107867 0 0.991778 0 0 0.091944 0.104342 0 0.992975 0
|
| 75 |
+
H H27 1 0.55013264 0.10413050 0.79220607 1 0 0.089866 0 0.933551 0 0 0.10578 0 0.992412 0 0 0.107887 0 0.991723 0 0 0.091973 0.104331 0 0.992957 0
|
| 76 |
+
H H28 1 0.53152461 0.87999705 0.09100532 1 0 0.107547 0 0.953829 0 0 0.121977 0 1.016249 0 0 0.124057 0 1.0159 0 0 0.098823 0.120466 0 1.016777 0
|
| 77 |
+
H H29 1 0.46847829 0.11999159 0.90899332 1 0 0.107594 0 0.953809 0 0 0.122024 0 1.016205 0 0 0.124107 0 1.015859 0 0 0.098824 0.120514 0 1.016734 0
|
| 78 |
+
H H30 1 0.31476051 0.76035740 0.07358545 1 0 0.065776 0 0.945973 0 0 0.084191 0 1.008993 0 0 0.085173 0 1.008784 0 0 0.087705 0.083256 0 1.009429 0
|
| 79 |
+
H H31 1 0.68523697 0.23963700 0.92641550 1 0 0.065789 0 0.946007 0 0 0.084205 0 1.009002 0 0 0.085171 0 1.008815 0 0 0.087716 0.083274 0 1.009426 0
|
| 80 |
+
H H32 1 0.42371467 0.65269897 0.16724872 1 0 0.04876 0 0.982988 0 0 0.066824 0 1.047754 0 0 0.065919 0 1.051804 0 0 0.078702 0.067238 0 1.045102 0
|
| 81 |
+
H H33 1 0.57628394 0.34729539 0.83275075 1 0 0.048724 0 0.982946 0 0 0.066756 0 1.047737 0 0 0.065852 0 1.051782 0 0 0.078672 0.067167 0 1.045085 0
|
| 82 |
+
H H34 1 0.22568522 0.77038611 0.28528014 1 0 0.057481 0 0.921125 0 0 0.077897 0 0.975426 0 0 0.078922 0 0.975471 0 0 0.084932 0.076959 0 0.975634 0
|
| 83 |
+
H H35 1 0.77431472 0.22961388 0.71471895 1 0 0.057462 0 0.921154 0 0 0.07787 0 0.975452 0 0 0.078892 0 0.975501 0 0 0.084925 0.076932 0 0.975661 0
|
| 84 |
+
H H36 1 0.11413498 0.85778842 0.18951374 1 0 0.064367 0 0.966228 0 0 0.079286 0 1.034044 0 0 0.079368 0 1.036638 0 0 0.084335 0.079059 0 1.032457 0
|
| 85 |
+
H H37 1 0.88586476 0.14220591 0.81048493 1 0 0.064372 0 0.966222 0 0 0.079276 0 1.034025 0 0 0.079359 0 1.036617 0 0 0.084336 0.07905 0 1.032438 0
|
| 86 |
+
H H38 1 0.20912438 0.51507638 0.26521918 1 0 0.094612 0 0.932092 0 0 0.109631 0 0.989795 0 0 0.111883 0 0.988984 0 0 0.090801 0.108011 0 0.990442 0
|
| 87 |
+
H H39 1 0.79087290 0.48491921 0.73478435 1 0 0.09463 0 0.932062 0 0 0.109642 0 0.989767 0 0 0.111896 0 0.988953 0 0 0.090783 0.108019 0 0.990416 0
|
| 88 |
+
H H40 1 0.02612108 0.62360333 0.28433408 1 0 0.109882 0 0.922466 0 0 0.125229 0 0.979691 0 0 0.127582 0 0.978932 0 0 0.101662 0.123439 0 0.980432 0
|
| 89 |
+
H H41 1 0.97387698 0.37639442 0.71566487 1 0 0.109876 0 0.922433 0 0 0.125222 0 0.979658 0 0 0.127574 0 0.978899 0 0 0.101641 0.123424 0 0.980408 0
|
| 90 |
+
C C42 1 0.87932058 0.07637444 0.11774800 1 0 0.134489 0 3.665657 0 0 0.101737 0 3.924266 0 0 0.109402 0 3.939757 0 0 0.052573 0.096744 0 3.913807 0
|
| 91 |
+
C C43 1 0.12067879 0.92362214 0.88224964 1 0 0.13448 0 3.665591 0 0 0.101873 0 3.924126 0 0 0.109537 0 3.939617 0 0 0.052708 0.096876 0 3.913667 0
|
| 92 |
+
C C44 1 0.80200773 0.97378272 0.18471324 1 0 -0.105963 0 3.672498 0 0 -0.130671 0 3.926597 0 0 -0.135536 0 3.945458 0 0 -0.069064 -0.127842 0 3.914099 0
|
| 93 |
+
C C45 1 0.19799297 0.02621954 0.81528679 1 0 -0.105922 0 3.672645 0 0 -0.130739 0 3.926733 0 0 -0.135607 0 3.945589 0 0 -0.06912 -0.127911 0 3.91424 0
|
| 94 |
+
C C46 1 0.80200203 0.96553062 0.28229043 1 0 -0.010236 0 3.732117 0 0 0.00926 0 3.962089 0 0 0.007544 0 3.983984 0 0 0.005202 0.010368 0 3.947562 0
|
| 95 |
+
C C47 1 0.19799661 0.03447738 0.71771298 1 0 -0.010191 0 3.732215 0 0 0.009317 0 3.962143 0 0 0.007605 0 3.984034 0 0 0.005215 0.010423 0 3.947618 0
|
| 96 |
+
C C48 1 0.88124068 0.06114606 0.30871440 1 0 -0.143527 0 3.737518 0 0 -0.164656 0 3.985848 0 0 -0.1708 0 4.007437 0 0 -0.083909 -0.160473 0 3.971198 0
|
| 97 |
+
C C49 1 0.11875349 0.93886193 0.69128530 1 0 -0.143496 0 3.737485 0 0 -0.164642 0 3.985787 0 0 -0.170788 0 4.007377 0 0 -0.083925 -0.160457 0 3.971135 0
|
| 98 |
+
C C50 1 0.95793386 0.15891037 0.23746712 1 0 0.122109 0 3.716961 0 0 0.092172 0 3.971796 0 0 0.098409 0 3.990971 0 0 0.044229 0.088211 0 3.958279 0
|
| 99 |
+
C C51 1 0.04205845 0.84109528 0.76252762 1 0 0.122007 0 3.717193 0 0 0.092121 0 3.971968 0 0 0.098359 0 3.991139 0 0 0.044248 0.088162 0 3.958446 0
|
| 100 |
+
C C52 1 0.72307154 0.85151493 0.35573396 1 0 0.599725 0 3.880654 0 0 0.558962 0 4.163481 0 0 0.587639 0 4.161951 0 0 0.233704 0.539585 0 4.163992 0
|
| 101 |
+
C C53 1 0.27692520 0.14847715 0.64426331 1 0 0.599508 0 3.880699 0 0 0.558849 0 4.163348 0 0 0.587523 0 4.161825 0 0 0.233695 0.539472 0 4.163856 0
|
| 102 |
+
C C54 1 0.27578060 0.44864391 0.81802930 1 0 0.139477 0 3.6791 0 0 0.108621 0 3.932089 0 0 0.11493 0 3.950377 0 0 0.052597 0.104528 0 3.919485 0
|
| 103 |
+
C C55 1 0.72422401 0.55135491 0.18197092 1 0 0.139452 0 3.679269 0 0 0.108611 0 3.932215 0 0 0.114916 0 3.950507 0 0 0.052574 0.104518 0 3.919614 0
|
| 104 |
+
C C56 1 0.35043285 0.54347862 0.74374479 1 0 -0.107224 0 3.665515 0 0 -0.13012 0 3.911935 0 0 -0.134383 0 3.930064 0 0 -0.066243 -0.127402 0 3.899662 0
|
| 105 |
+
C C57 1 0.64956672 0.45652367 0.25625602 1 0 -0.107298 0 3.665481 0 0 -0.130218 0 3.911846 0 0 -0.13448 0 3.929976 0 0 -0.06626 -0.127498 0 3.899575 0
|
| 106 |
+
C C58 1 0.42542944 0.64666415 0.76542951 1 0 -0.004558 0 3.717695 0 0 0.013552 0 3.952391 0 0 0.011496 0 3.973651 0 0 0.009566 0.015224 0 3.93775 0
|
| 107 |
+
C C59 1 0.57456528 0.35334043 0.23456932 1 0 -0.004621 0 3.717852 0 0 0.013477 0 3.952531 0 0 0.011419 0 3.973791 0 0 0.009522 0.01515 0 3.937894 0
|
| 108 |
+
C C60 1 0.42461066 0.64822597 0.86191296 1 0 -0.128375 0 3.676557 0 0 -0.149405 0 3.923663 0 0 -0.154782 0 3.944296 0 0 -0.075752 -0.145812 0 3.909855 0
|
| 109 |
+
C C61 1 0.57538647 0.35177752 0.13808996 1 0 -0.128346 0 3.676578 0 0 -0.149318 0 3.923704 0 0 -0.154686 0 3.944325 0 0 -0.075729 -0.145724 0 3.909898 0
|
| 110 |
+
C C62 1 0.34515196 0.55063849 0.93169792 1 0 0.124887 0 3.708551 0 0 0.093253 0 3.966618 0 0 0.099348 0 3.985559 0 0 0.048515 0.089163 0 3.95371 0
|
| 111 |
+
C C63 1 0.65484760 0.44936381 0.06830359 1 0 0.124989 0 3.70852 0 0 0.093349 0 3.966584 0 0 0.09945 0 3.985518 0 0 0.048578 0.08926 0 3.95368 0
|
| 112 |
+
C C64 1 0.49743963 0.75337658 0.68311040 1 0 0.599356 0 3.860825 0 0 0.550284 0 4.154015 0 0 0.578907 0 4.153993 0 0 0.242422 0.531162 0 4.153062 0
|
| 113 |
+
C C65 1 0.50255751 0.24662689 0.31689115 1 0 0.599336 0 3.860826 0 0 0.550258 0 4.154016 0 0 0.578884 0 4.153991 0 0 0.242363 0.531135 0 4.153066 0
|
| 114 |
+
C C66 1 0.33051797 0.04250003 0.09258118 1 0 0.689727 0 3.841382 0 0 0.642218 0 4.138957 0 0 0.675435 0 4.133665 0 0 0.198222 0.619662 0 4.141515 0
|
| 115 |
+
C C67 1 0.66948739 0.95749421 0.90741628 1 0 0.689823 0 3.841085 0 0 0.642265 0 4.138722 0 0 0.675484 0 4.133434 0 0 0.198202 0.619709 0 4.141282 0
|
| 116 |
+
C C68 1 0.42262956 0.89185084 0.13719061 1 0 -0.263601 0 3.678031 0 0 -0.300393 0 3.930219 0 0 -0.306504 0 3.938631 0 0 -0.169395 -0.29616 0 3.924442 0
|
| 117 |
+
C C69 1 0.57737354 0.10814347 0.86280912 1 0 -0.263742 0 3.677997 0 0 -0.300509 0 3.930175 0 0 -0.306652 0 3.93858 0 0 -0.169461 -0.296277 0 3.924392 0
|
| 118 |
+
C C70 1 0.34355207 0.75795897 0.14507537 1 0 -0.086156 0 3.69096 0 0 -0.125743 0 3.947555 0 0 -0.126188 0 3.962205 0 0 -0.172084 -0.125491 0 3.937776 0
|
| 119 |
+
C C71 1 0.65644766 0.24203538 0.85492468 1 0 -0.08608 0 3.690978 0 0 -0.125629 0 3.947477 0 0 -0.12607 0 3.962137 0 0 -0.17203 -0.125375 0 3.937699 0
|
| 120 |
+
C C72 1 0.19920434 0.75883411 0.21597463 1 0 -0.083801 0 3.694797 0 0 -0.122657 0 3.95434 0 0 -0.123098 0 3.968726 0 0 -0.170994 -0.122138 0 3.944568 0
|
| 121 |
+
C C73 1 0.80079408 0.24116139 0.78402535 1 0 -0.083772 0 3.694901 0 0 -0.122591 0 3.95438 0 0 -0.123031 0 3.968762 0 0 -0.171005 -0.122073 0 3.944606 0
|
| 122 |
+
C C74 1 0.13035697 0.61578555 0.23334265 1 0 -0.263813 0 3.672599 0 0 -0.298011 0 3.922158 0 0 -0.304428 0 3.930421 0 0 -0.167331 -0.293688 0 3.91658 0
|
| 123 |
+
C C75 1 0.86964332 0.38421223 0.76665954 1 0 -0.26387 0 3.672624 0 0 -0.298079 0 3.922095 0 0 -0.304488 0 3.930352 0 0 -0.167284 -0.293749 0 3.916524 0
|
| 124 |
+
C C76 1 0.08285661 0.58746805 0.14398012 1 0 0.706396 0 3.860912 0 0 0.656918 0 4.164422 0 0 0.691937 0 4.156744 0 0 0.207264 0.633307 0 4.168618 0
|
| 125 |
+
C C77 1 0.91714630 0.41252741 0.85602082 1 0 0.706434 0 3.861029 0 0 0.657073 0 4.164325 0 0 0.692078 0 4.156666 0 0 0.207285 0.633464 0 4.168519 0
|
| 126 |
+
N N78 1 0.95656200 0.16671010 0.14368766 1 0 -0.330103 0 3.259626 0 0 -0.2536 0 3.524564 0 0 -0.273673 0 3.545057 0 0 -0.328293 -0.239725 0 3.50994 0
|
| 127 |
+
N N79 1 0.04343610 0.83328754 0.85630579 1 0 -0.33012 0 3.259642 0 0 -0.253689 0 3.524567 0 0 -0.273767 0 3.545073 0 0 -0.328411 -0.239814 0 3.509942 0
|
| 128 |
+
N N80 1 0.65278785 0.89871500 0.43523404 1 0 -0.711234 0 3.106476 0 0 -0.67409 0 3.332395 0 0 -0.69709 0 3.325408 0 0 -0.580832 -0.658527 0 3.337118 0
|
| 129 |
+
N N81 1 0.34720989 0.10129863 0.56476713 1 0 -0.711019 0 3.106694 0 0 -0.674018 0 3.332547 0 0 -0.697013 0 3.32556 0 0 -0.58077 -0.658461 0 3.337268 0
|
| 130 |
+
N N82 1 0.27114254 0.45330031 0.91058756 1 0 -0.339237 0 3.257347 0 0 -0.261511 0 3.527421 0 0 -0.280955 0 3.545239 0 0 -0.326116 -0.248114 0 3.515152 0
|
| 131 |
+
N N83 1 0.72886000 0.54669744 0.08941442 1 0 -0.339266 0 3.257457 0 0 -0.261548 0 3.527536 0 0 -0.280992 0 3.545354 0 0 -0.326149 -0.248149 0 3.515268 0
|
| 132 |
+
N N84 1 0.59671070 0.82889881 0.70159814 1 0 -0.673269 0 3.088959 0 0 -0.634863 0 3.320234 0 0 -0.658723 0 3.315029 0 0 -0.553796 -0.618396 0 3.323258 0
|
| 133 |
+
N N85 1 0.40328829 0.17110010 0.29840329 1 0 -0.673233 0 3.088993 0 0 -0.634835 0 3.320271 0 0 -0.658693 0 3.315062 0 0 -0.553742 -0.618367 0 3.323294 0
|
| 134 |
+
O O86 1 0.72756174 0.72370303 0.34215511 1 0 -0.561652 0 1.86545 0 0 -0.522571 0 2.06713 0 0 -0.543067 0 2.06023 0 0 -0.309428 -0.508256 0 2.07151 0
|
| 135 |
+
O O87 1 0.27243170 0.27631633 0.65784759 1 0 -0.561848 0 1.864783 0 0 -0.522799 0 2.066387 0 0 -0.543303 0 2.059492 0 0 -0.309592 -0.508476 0 2.070762 0
|
| 136 |
+
O O88 1 0.46051564 0.76970804 0.60044991 1 0 -0.597299 0 1.92199 0 0 -0.548575 0 2.131212 0 0 -0.569609 0 2.122504 0 0 -0.308584 -0.533933 0 2.136759 0
|
| 137 |
+
O O89 1 0.53947852 0.23029998 0.39955185 1 0 -0.597334 0 1.921929 0 0 -0.548593 0 2.131161 0 0 -0.569629 0 2.122452 0 0 -0.30858 -0.533947 0 2.136713 0
|
| 138 |
+
O O90 1 0.32500844 0.15847344 0.12727500 1 0 -0.670945 0 2.007728 0 0 -0.600884 0 2.244348 0 0 -0.629827 0 2.234697 0 0 -0.332041 -0.580796 0 2.250452 0
|
| 139 |
+
O O91 1 0.67499390 0.84151863 0.87272519 1 0 -0.670902 0 2.007644 0 0 -0.600875 0 2.244343 0 0 -0.629811 0 2.23467 0 0 -0.33204 -0.580787 0 2.250447 0
|
| 140 |
+
O O92 1 0.26066658 0.05221076 0.02121351 1 0 -0.633923 0 1.949583 0 0 -0.567452 0 2.186607 0 0 -0.596241 0 2.178914 0 0 -0.321656 -0.547166 0 2.19121 0
|
| 141 |
+
O O93 1 0.73934215 0.94778343 0.97878363 1 0 -0.633972 0 1.949431 0 0 -0.567497 0 2.186528 0 0 -0.596288 0 2.178828 0 0 -0.321646 -0.547212 0 2.191131 0
|
| 142 |
+
O O94 1 0.02592650 0.70202015 0.08298605 1 0 -0.650891 0 2.022467 0 0 -0.578985 0 2.284668 0 0 -0.609335 0 2.274088 0 0 -0.328896 -0.557905 0 2.291108 0
|
| 143 |
+
O O95 1 0.97407885 0.29797413 0.91701348 1 0 -0.650826 0 2.022393 0 0 -0.578982 0 2.284546 0 0 -0.609329 0 2.273972 0 0 -0.328858 -0.557902 0 2.290985 0
|
| 144 |
+
O O96 1 0.09990760 0.45044700 0.13818770 1 0 -0.678358 0 2.04985 0 0 -0.613916 0 2.321283 0 0 -0.643266 0 2.308086 0 0 -0.342865 -0.593431 0 2.329244 0
|
| 145 |
+
O O97 1 0.90009456 0.54954620 0.86181232 1 0 -0.678393 0 2.049926 0 0 -0.614015 0 2.32135 0 0 -0.643362 0 2.308158 0 0 -0.342917 -0.593529 0 2.329309 0
|
qmof_database/relaxed_structures/qmof-9c173b5.cif
ADDED
|
@@ -0,0 +1,109 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Li2H8C13S2(NO2)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 5.16799976
|
| 5 |
+
_cell_length_b 10.09613711
|
| 6 |
+
_cell_length_c 14.63155321
|
| 7 |
+
_cell_angle_alpha 90.00015481
|
| 8 |
+
_cell_angle_beta 90.00003033
|
| 9 |
+
_cell_angle_gamma 94.56469140
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Li2H8C13S2(NO2)2
|
| 12 |
+
_chemical_formula_sum 'Li4 H16 C26 S4 N4 O8'
|
| 13 |
+
_cell_volume 761.00661633
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
Li Li0 1 0.30763081 0.00237790 0.56704304 1 0 0.836305 0 0.437886 0 0 0.783832 0 0.564018 0 0 0.795584 0 0.544223 0 0 0.522544 0.775421 0 0.578089 0
|
| 49 |
+
Li Li1 1 0.69236369 0.49762075 0.06704399 1 0 0.836315 0 0.437885 0 0 0.783827 0 0.564045 0 0 0.795582 0 0.544249 0 0 0.522558 0.775415 0 0.578116 0
|
| 50 |
+
Li Li2 1 0.69236715 0.99762340 0.43295571 1 0 0.83631 0 0.437874 0 0 0.783845 0 0.563993 0 0 0.795591 0 0.544203 0 0 0.522549 0.775435 0 0.578063 0
|
| 51 |
+
Li Li3 1 0.30763214 0.50237957 0.93295545 1 0 0.836317 0 0.437871 0 0 0.783847 0 0.563994 0 0 0.795601 0 0.544197 0 0 0.522544 0.775434 0 0.578065 0
|
| 52 |
+
H H4 1 0.14584747 0.06677611 0.75931181 1 0 0.07251 0 0.944009 0 0 0.080329 0 1.00895 0 0 0.082956 0 1.007379 0 0 0.114361 0.078459 0 1.01 0
|
| 53 |
+
H H5 1 0.85416133 0.43322519 0.25931130 1 0 0.072545 0 0.943892 0 0 0.080359 0 1.008839 0 0 0.082989 0 1.007265 0 0 0.114347 0.078486 0 1.009891 0
|
| 54 |
+
H H6 1 0.85416190 0.93322410 0.24069173 1 0 0.072531 0 0.943943 0 0 0.080343 0 1.008886 0 0 0.082973 0 1.007323 0 0 0.11436 0.07847 0 1.00994 0
|
| 55 |
+
H H7 1 0.14583873 0.56677708 0.74069156 1 0 0.072557 0 0.943936 0 0 0.080365 0 1.008881 0 0 0.082997 0 1.007312 0 0 0.114367 0.078493 0 1.009934 0
|
| 56 |
+
H H8 1 0.95923795 0.34568897 0.71505163 1 0 0.100884 0 0.972362 0 0 0.106374 0 1.042212 0 0 0.109825 0 1.041045 0 0 0.103116 0.103918 0 1.043054 0
|
| 57 |
+
H H9 1 0.04075723 0.15431225 0.21505114 1 0 0.10087 0 0.972339 0 0 0.106336 0 1.042211 0 0 0.109785 0 1.041052 0 0 0.103106 0.103882 0 1.043054 0
|
| 58 |
+
H H10 1 0.04075963 0.65431033 0.28494644 1 0 0.100879 0 0.972369 0 0 0.106362 0 1.04222 0 0 0.109809 0 1.041066 0 0 0.103115 0.103905 0 1.043062 0
|
| 59 |
+
H H11 1 0.95924054 0.84568805 0.78494694 1 0 0.100868 0 0.972363 0 0 0.106357 0 1.042219 0 0 0.109808 0 1.041055 0 0 0.10311 0.1039 0 1.043059 0
|
| 60 |
+
H H12 1 0.31990803 0.21131245 0.88926467 1 0 0.106227 0 0.96398 0 0 0.111271 0 1.033737 0 0 0.114852 0 1.031933 0 0 0.10807 0.108659 0 1.03522 0
|
| 61 |
+
H H13 1 0.68009718 0.28868939 0.38926523 1 0 0.106218 0 0.963949 0 0 0.111259 0 1.033709 0 0 0.11484 0 1.031908 0 0 0.108041 0.108647 0 1.035193 0
|
| 62 |
+
H H14 1 0.68009609 0.78869078 0.11073614 1 0 0.106297 0 0.963924 0 0 0.11133 0 1.033687 0 0 0.114911 0 1.031888 0 0 0.108087 0.108718 0 1.035171 0
|
| 63 |
+
H H15 1 0.31990216 0.71130890 0.61073558 1 0 0.106264 0 0.963923 0 0 0.111297 0 1.033685 0 0 0.114877 0 1.031886 0 0 0.108078 0.108685 0 1.035169 0
|
| 64 |
+
H H16 1 0.75174044 0.20244658 0.59041195 1 0 0.069962 0 0.944406 0 0 0.075373 0 1.015229 0 0 0.078954 0 1.011963 0 0 0.122629 0.072716 0 1.017768 0
|
| 65 |
+
H H17 1 0.24825622 0.29755314 0.09041039 1 0 0.069984 0 0.944358 0 0 0.075391 0 1.015194 0 0 0.078974 0 1.011925 0 0 0.122629 0.072733 0 1.017731 0
|
| 66 |
+
H H18 1 0.24826010 0.79754773 0.40958818 1 0 0.069958 0 0.944443 0 0 0.075369 0 1.01527 0 0 0.078949 0 1.012004 0 0 0.122625 0.072712 0 1.017809 0
|
| 67 |
+
H H19 1 0.75174439 0.70245212 0.90958974 1 0 0.06994 0 0.944366 0 0 0.075376 0 1.015173 0 0 0.078942 0 1.011921 0 0 0.12264 0.072718 0 1.017711 0
|
| 68 |
+
C C20 1 0.00000321 0.00000694 0.00000000 1 0 -0.001595 0 3.934704 0 0 -0.008243 0 4.272175 0 0 0.011515 0 4.292408 0 0 0.036078 -0.020926 0 4.258283 0
|
| 69 |
+
C C21 1 0.00000655 0.49999792 0.50000070 1 0 -0.001594 0 3.934675 0 0 -0.008241 0 4.272148 0 0 0.011517 0 4.292379 0 0 0.036072 -0.020925 0 4.258257 0
|
| 70 |
+
C C22 1 0.32487177 0.13108471 0.75227162 1 0 0.125876 0 3.735843 0 0 0.102235 0 3.992363 0 0 0.106474 0 4.010347 0 0 0.048899 0.099547 0 3.979881 0
|
| 71 |
+
C C23 1 0.67513279 0.36891460 0.25227096 1 0 0.125843 0 3.73581 0 0 0.102214 0 3.992316 0 0 0.10645 0 4.010302 0 0 0.048881 0.099526 0 3.979826 0
|
| 72 |
+
C C24 1 0.67512812 0.86891657 0.24772782 1 0 0.126001 0 3.73581 0 0 0.102377 0 3.992298 0 0 0.106608 0 4.010286 0 0 0.048946 0.099688 0 3.979812 0
|
| 73 |
+
C C25 1 0.32487235 0.63108365 0.74772848 1 0 0.125848 0 3.735912 0 0 0.102227 0 3.992404 0 0 0.106458 0 4.010396 0 0 0.048881 0.099539 0 3.979917 0
|
| 74 |
+
C C26 1 0.65437334 0.28922919 0.81187518 1 0 -0.018271 0 3.711725 0 0 0.002842 0 3.93686 0 0 -0.000451 0 3.958463 0 0 0.004915 0.005094 0 3.922163 0
|
| 75 |
+
C C27 1 0.34562536 0.21076941 0.31187621 1 0 -0.018175 0 3.711794 0 0 0.002906 0 3.936903 0 0 -0.000385 0 3.958506 0 0 0.004917 0.005157 0 3.922206 0
|
| 76 |
+
C C28 1 0.34561513 0.71077317 0.18812426 1 0 -0.018028 0 3.711559 0 0 0.003053 0 3.936709 0 0 -0.000236 0 3.958308 0 0 0.005056 0.005294 0 3.922011 0
|
| 77 |
+
C C29 1 0.65438116 0.78922585 0.68812255 1 0 -0.018197 0 3.711728 0 0 0.002905 0 3.936866 0 0 -0.000386 0 3.958468 0 0 0.005 0.00515 0 3.922173 0
|
| 78 |
+
C C30 1 0.77178613 0.37421664 0.88870648 1 0 0.691611 0 3.935249 0 0 0.642705 0 4.233771 0 0 0.675899 0 4.223095 0 0 0.226856 0.620204 0 4.240439 0
|
| 79 |
+
C C31 1 0.22821715 0.12578522 0.38871007 1 0 0.691361 0 3.935514 0 0 0.642543 0 4.233913 0 0 0.675733 0 4.223243 0 0 0.226836 0.620045 0 4.240582 0
|
| 80 |
+
C C32 1 0.22820971 0.62578368 0.11129091 1 0 0.691572 0 3.935184 0 0 0.642699 0 4.233673 0 0 0.675891 0 4.222999 0 0 0.226881 0.620205 0 4.240334 0
|
| 81 |
+
C C33 1 0.77178854 0.87421601 0.61129211 1 0 0.691667 0 3.935085 0 0 0.642768 0 4.233601 0 0 0.67596 0 4.222926 0 0 0.226898 0.620272 0 4.240271 0
|
| 82 |
+
C C34 1 0.77663065 0.28665458 0.72665183 1 0 -0.130533 0 3.728052 0 0 -0.1496 0 3.970171 0 0 -0.155173 0 3.992809 0 0 -0.079815 -0.145711 0 3.954536 0
|
| 83 |
+
C C35 1 0.22337016 0.21334565 0.22665217 1 0 -0.130503 0 3.728011 0 0 -0.149537 0 3.970127 0 0 -0.155109 0 3.992765 0 0 -0.079795 -0.145653 0 3.954494 0
|
| 84 |
+
C C36 1 0.22336168 0.71334775 0.27334829 1 0 -0.130502 0 3.728032 0 0 -0.149544 0 3.970148 0 0 -0.155118 0 3.992781 0 0 -0.079817 -0.145649 0 3.95451 0
|
| 85 |
+
C C37 1 0.77663479 0.78665161 0.77334727 1 0 -0.130484 0 3.728051 0 0 -0.149553 0 3.970184 0 0 -0.155125 0 3.992816 0 0 -0.079811 -0.145659 0 3.954546 0
|
| 86 |
+
C C38 1 0.42250438 0.21003918 0.82439460 1 0 -0.124397 0 3.727616 0 0 -0.147484 0 3.977162 0 0 -0.151826 0 3.997925 0 0 -0.075114 -0.144696 0 3.96308 0
|
| 87 |
+
C C39 1 0.57749822 0.28995944 0.32439446 1 0 -0.124495 0 3.727658 0 0 -0.147577 0 3.977206 0 0 -0.151919 0 3.997972 0 0 -0.075099 -0.144788 0 3.963121 0
|
| 88 |
+
C C40 1 0.57748602 0.78996316 0.17560484 1 0 -0.124742 0 3.727744 0 0 -0.147812 0 3.977294 0 0 -0.152156 0 3.998059 0 0 -0.075236 -0.145015 0 3.963207 0
|
| 89 |
+
C C41 1 0.42251006 0.71003481 0.67560498 1 0 -0.124572 0 3.727788 0 0 -0.147635 0 3.977329 0 0 -0.151978 0 3.998097 0 0 -0.0752 -0.144843 0 3.963247 0
|
| 90 |
+
C C42 1 0.66231650 0.20672718 0.65789008 1 0 0.122506 0 3.742486 0 0 0.0973 0 4.000602 0 0 0.101666 0 4.018203 0 0 0.049992 0.094453 0 3.988625 0
|
| 91 |
+
C C43 1 0.33768592 0.29327177 0.15788922 1 0 0.122494 0 3.742437 0 0 0.097276 0 4.000556 0 0 0.101644 0 4.018152 0 0 0.049988 0.09443 0 3.988571 0
|
| 92 |
+
C C44 1 0.33768302 0.79327211 0.34210936 1 0 0.122487 0 3.742588 0 0 0.097269 0 4.000705 0 0 0.101639 0 4.018302 0 0 0.049992 0.094422 0 3.988724 0
|
| 93 |
+
C C45 1 0.66231922 0.70672648 0.84210954 1 0 0.122568 0 3.742454 0 0 0.097334 0 4.00059 0 0 0.101717 0 4.018188 0 0 0.049999 0.094487 0 3.988605 0
|
| 94 |
+
S S46 1 0.80405886 0.10451708 0.02305924 1 0 0.037752 0 2.219963 0 0 0.044709 0 2.502187 0 0 0.034993 0 2.510238 0 0 0.052115 0.050685 0 2.496706 0
|
| 95 |
+
S S47 1 0.19593712 0.39547939 0.52305969 1 0 0.037778 0 2.220022 0 0 0.044738 0 2.502241 0 0 0.035021 0 2.510291 0 0 0.052135 0.050715 0 2.49676 0
|
| 96 |
+
S S48 1 0.19593264 0.89549123 0.97693951 1 0 0.037855 0 2.21998 0 0 0.04481 0 2.502209 0 0 0.035095 0 2.510257 0 0 0.052193 0.050786 0 2.496728 0
|
| 97 |
+
S S49 1 0.80405194 0.60450505 0.47694385 1 0 0.037811 0 2.219897 0 0 0.044761 0 2.502131 0 0 0.035046 0 2.510182 0 0 0.052171 0.050737 0 2.496651 0
|
| 98 |
+
N N50 1 0.44078670 0.12921326 0.67004112 1 0 -0.392803 0 3.17326 0 0 -0.34517 0 3.43872 0 0 -0.355621 0 3.453429 0 0 -0.391475 -0.33797 0 3.428642 0
|
| 99 |
+
N N51 1 0.55921454 0.37078973 0.17003976 1 0 -0.392758 0 3.17323 0 0 -0.345122 0 3.438682 0 0 -0.355575 0 3.453393 0 0 -0.391448 -0.33792 0 3.428595 0
|
| 100 |
+
N N52 1 0.55921475 0.87078602 0.32996037 1 0 -0.392854 0 3.173282 0 0 -0.345227 0 3.438747 0 0 -0.355674 0 3.453453 0 0 -0.391512 -0.338026 0 3.428666 0
|
| 101 |
+
N N53 1 0.44078571 0.62921354 0.82996105 1 0 -0.392796 0 3.173251 0 0 -0.345168 0 3.438713 0 0 -0.355619 0 3.453417 0 0 -0.391473 -0.337966 0 3.428628 0
|
| 102 |
+
O O54 1 0.62021559 0.40059652 0.95412538 1 0 -0.789785 0 2.007901 0 0 -0.738194 0 2.26043 0 0 -0.759904 0 2.244316 0 0 -0.438013 -0.723014 0 2.271186 0
|
| 103 |
+
O O55 1 0.37979363 0.09940556 0.45412621 1 0 -0.789588 0 2.007799 0 0 -0.738047 0 2.260292 0 0 -0.759746 0 2.244174 0 0 -0.438003 -0.722871 0 2.271052 0
|
| 104 |
+
O O56 1 0.37978659 0.59940673 0.04587406 1 0 -0.78976 0 2.007851 0 0 -0.738185 0 2.260372 0 0 -0.759891 0 2.244255 0 0 -0.437998 -0.723007 0 2.271126 0
|
| 105 |
+
O O57 1 0.62021363 0.90059368 0.54587391 1 0 -0.789815 0 2.007728 0 0 -0.738237 0 2.260252 0 0 -0.759939 0 2.244134 0 0 -0.43802 -0.723058 0 2.27101 0
|
| 106 |
+
O O58 1 0.00898099 0.41275187 0.88305223 1 0 -0.707139 0 1.963475 0 0 -0.662484 0 2.211471 0 0 -0.684074 0 2.19807 0 0 -0.387154 -0.647385 0 2.220332 0
|
| 107 |
+
O O59 1 0.99101823 0.08724900 0.38304973 1 0 -0.70707 0 1.96352 0 0 -0.662438 0 2.211458 0 0 -0.684025 0 2.19806 0 0 -0.387164 -0.647338 0 2.220321 0
|
| 108 |
+
O O60 1 0.99101274 0.58724746 0.11694516 1 0 -0.707164 0 1.963439 0 0 -0.662521 0 2.211442 0 0 -0.684109 0 2.198039 0 0 -0.387237 -0.647423 0 2.220303 0
|
| 109 |
+
O O61 1 0.00898534 0.91275126 0.61694902 1 0 -0.707153 0 1.963409 0 0 -0.662497 0 2.211401 0 0 -0.684086 0 2.198001 0 0 -0.387192 -0.647398 0 2.220264 0
|
qmof_database/relaxed_structures/qmof-9e14afc.cif
ADDED
|
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnCoH15C15SNO10
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 11.75783545
|
| 5 |
+
_cell_length_b 18.77495222
|
| 6 |
+
_cell_length_c 18.77485262
|
| 7 |
+
_cell_angle_alpha 90.00001786
|
| 8 |
+
_cell_angle_beta 89.99999341
|
| 9 |
+
_cell_angle_gamma 89.99991462
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnCoH15C15SNO10
|
| 12 |
+
_chemical_formula_sum 'Zn8 Co8 H120 C120 S8 N8 O80'
|
| 13 |
+
_cell_volume 4144.60126347
|
| 14 |
+
_cell_formula_units_Z 8
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Zn Zn0 1 0.35598302 0.71255667 0.21706226 1 1.314522 -6.1e-05 0.687198 0.934021 -0.00112 2.266766 0.0
|
| 35 |
+
Zn Zn1 1 0.85597288 0.78293326 0.71255535 1 1.314628 -6.1e-05 0.687207 0.93413 -0.001124 2.266601 0.0
|
| 36 |
+
Zn Zn2 1 0.35597412 0.28744410 0.78293720 1 1.314593 -5.9e-05 0.687211 0.934138 -0.00112 2.266578 0.0
|
| 37 |
+
Zn Zn3 1 0.85597444 0.21706917 0.28744407 1 1.314639 -6.2e-05 0.687172 0.934036 -0.001126 2.266632 0.0
|
| 38 |
+
Zn Zn4 1 0.35598374 0.78744269 0.71706300 1 1.314478 -5.9e-05 0.687169 0.934014 -0.00112 2.266622 0.0
|
| 39 |
+
Zn Zn5 1 0.85597811 0.71706883 0.21255621 1 1.314499 -6.3e-05 0.687179 0.934105 -0.001129 2.266608 0.0
|
| 40 |
+
Zn Zn6 1 0.35598276 0.21255807 0.28293433 1 1.314505 -6e-05 0.687165 0.933972 -0.001122 2.266644 0.0
|
| 41 |
+
Zn Zn7 1 0.85597687 0.28293413 0.78744268 1 1.314475 -6.1e-05 0.687174 0.934057 -0.001123 2.266697 0.0
|
| 42 |
+
Co Co8 1 0.18331589 0.84504923 0.17742948 1 1.348885 2.620076 0.649023 1.039778 2.819571 2.339696 2.606
|
| 43 |
+
Co Co9 1 0.68331860 0.82257820 0.84505547 1 1.349005 2.620131 0.649122 1.03989 2.819668 2.339511 2.606
|
| 44 |
+
Co Co10 1 0.18330899 0.15494531 0.82257425 1 1.348994 2.620087 0.649103 1.039859 2.81959 2.339697 2.606
|
| 45 |
+
Co Co11 1 0.68332198 0.17742066 0.15494450 1 1.348973 2.620122 0.649094 1.039736 2.819688 2.339903 2.606
|
| 46 |
+
Co Co12 1 0.18331436 0.65494763 0.67742645 1 1.348902 2.6201 0.649103 1.039885 2.819598 2.339492 2.606
|
| 47 |
+
Co Co13 1 0.68332902 0.67740812 0.34506005 1 1.349232 2.620181 0.649126 1.039925 2.819797 2.339497 2.606
|
| 48 |
+
Co Co14 1 0.18330881 0.34505331 0.32257089 1 1.349053 2.620119 0.649075 1.039915 2.819615 2.33947 2.606
|
| 49 |
+
Co Co15 1 0.68332091 0.32258170 0.65494525 1 1.348998 2.62012 0.649085 1.039804 2.819678 2.339633 2.606
|
| 50 |
+
H H16 1 0.90066062 0.72506302 0.49143350 1 0.076364 0.000298 0.106248 0.111013 7.4e-05 1.02808 0.0
|
| 51 |
+
H H17 1 0.40066321 0.50856420 0.72506461 1 0.076392 0.000296 0.106264 0.111005 7.2e-05 1.028051 0.0
|
| 52 |
+
H H18 1 0.90066030 0.27493671 0.50856486 1 0.076515 0.000297 0.106268 0.11102 7.3e-05 1.028047 0.0
|
| 53 |
+
H H19 1 0.40065902 0.49143706 0.27493591 1 0.076503 0.000296 0.106289 0.111042 7.3e-05 1.027998 0.0
|
| 54 |
+
H H20 1 0.90065881 0.77493273 0.99143211 1 0.076351 0.000297 0.106258 0.11101 7.3e-05 1.028076 0.0
|
| 55 |
+
H H21 1 0.40066013 0.99143619 0.22506129 1 0.076457 0.000296 0.106252 0.111034 7.2e-05 1.02804 0.0
|
| 56 |
+
H H22 1 0.90065530 0.22506433 0.00856625 1 0.07642 0.000297 0.106258 0.11101 7.3e-05 1.028168 0.0
|
| 57 |
+
H H23 1 0.40065189 0.00856613 0.77493976 1 0.076403 0.000296 0.106251 0.111011 7.3e-05 1.028068 0.0
|
| 58 |
+
H H24 1 0.30326064 0.77774092 0.44050423 1 0.083371 0.000238 0.111209 0.11985 0.0001 1.003781 0.0
|
| 59 |
+
H H25 1 0.80325766 0.55949837 0.77774358 1 0.083524 0.000238 0.111188 0.119777 0.0001 1.003832 0.0
|
| 60 |
+
H H26 1 0.30325788 0.22225883 0.55949629 1 0.083205 0.000238 0.111199 0.119832 0.0001 1.003849 0.0
|
| 61 |
+
H H27 1 0.80325445 0.44050251 0.22225265 1 0.083414 0.000238 0.111179 0.119769 0.0001 1.00387 0.0
|
| 62 |
+
H H28 1 0.30326151 0.72225910 0.94050229 1 0.083481 0.000238 0.111201 0.119822 0.0001 1.003788 0.0
|
| 63 |
+
H H29 1 0.80325810 0.94050645 0.27774238 1 0.083221 0.000238 0.111207 0.119783 0.0001 1.003842 0.0
|
| 64 |
+
H H30 1 0.30325531 0.27773906 0.05949611 1 0.083097 0.000238 0.11121 0.11983 0.0001 1.003876 0.0
|
| 65 |
+
H H31 1 0.80324890 0.05949709 0.72225652 1 0.083352 0.000238 0.111169 0.119774 0.0001 1.003868 0.0
|
| 66 |
+
H H32 1 0.36353951 0.87732671 0.05956064 1 0.101716 0.001327 0.123548 0.054473 0.000347 0.989392 0.001
|
| 67 |
+
H H33 1 0.86353870 0.94044047 0.87732951 1 0.101552 0.001328 0.123525 0.054446 0.000346 0.989234 0.001
|
| 68 |
+
H H34 1 0.36353862 0.12267193 0.94043935 1 0.101571 0.001327 0.123535 0.054456 0.000347 0.989408 0.001
|
| 69 |
+
H H35 1 0.86353216 0.05955929 0.12267151 1 0.10163 0.001329 0.123544 0.05443 0.000347 0.989408 0.001
|
| 70 |
+
H H36 1 0.36353806 0.62266675 0.55955814 1 0.101479 0.001326 0.123575 0.054486 0.000346 0.989344 0.001
|
| 71 |
+
H H37 1 0.86352729 0.55955900 0.37733085 1 0.101607 0.001329 0.12357 0.054471 0.000346 0.989422 0.001
|
| 72 |
+
H H38 1 0.36354262 0.37732922 0.44044025 1 0.101516 0.001327 0.12352 0.054434 0.000346 0.989219 0.001
|
| 73 |
+
H H39 1 0.86354102 0.44043916 0.62267124 1 0.101508 0.001328 0.123537 0.054478 0.000347 0.989247 0.001
|
| 74 |
+
H H40 1 0.10991529 0.93130420 0.96581545 1 0.074385 0.000268 0.108273 0.126186 0.000131 1.007803 0.0
|
| 75 |
+
H H41 1 0.60991826 0.03418743 0.93130689 1 0.074462 0.000268 0.108246 0.126169 0.00013 1.007704 0.0
|
| 76 |
+
H H42 1 0.10991896 0.06869520 0.03418723 1 0.074563 0.000268 0.10823 0.12616 0.000131 1.007761 0.0
|
| 77 |
+
H H43 1 0.60991383 0.96581310 0.06869681 1 0.074501 0.000267 0.108249 0.126153 0.00013 1.007813 0.0
|
| 78 |
+
H H44 1 0.10992002 0.56869281 0.46581146 1 0.074624 0.000268 0.108206 0.126091 0.000131 1.007812 0.0
|
| 79 |
+
H H45 1 0.60991949 0.46581029 0.43130677 1 0.074643 0.000268 0.108229 0.126162 0.00013 1.007758 0.0
|
| 80 |
+
H H46 1 0.10991678 0.43130499 0.53418322 1 0.074369 0.000268 0.108253 0.126147 0.00013 1.007781 0.0
|
| 81 |
+
H H47 1 0.60992110 0.53418598 0.56869587 1 0.07444 0.000268 0.108228 0.126116 0.00013 1.007771 0.0
|
| 82 |
+
H H48 1 0.16880884 0.89186172 0.88691096 1 0.063951 -7.6e-05 0.101338 0.117648 -7.8e-05 1.024183 0.0
|
| 83 |
+
H H49 1 0.66881251 0.11309039 0.89186372 1 0.063972 -7.4e-05 0.101368 0.117743 -7.7e-05 1.024121 0.0
|
| 84 |
+
H H50 1 0.16881240 0.10813870 0.11309171 1 0.0639 -7.5e-05 0.101349 0.117693 -7.8e-05 1.024143 0.0
|
| 85 |
+
H H51 1 0.66880996 0.88690955 0.10813891 1 0.063929 -7.3e-05 0.101321 0.117639 -7.7e-05 1.024169 0.0
|
| 86 |
+
H H52 1 0.16881178 0.60813735 0.38690699 1 0.063851 -7.5e-05 0.101371 0.117695 -7.8e-05 1.024132 0.0
|
| 87 |
+
H H53 1 0.66881308 0.38690672 0.39186090 1 0.063908 -7.2e-05 0.101364 0.117718 -7.6e-05 1.024096 0.0
|
| 88 |
+
H H54 1 0.16880861 0.39186093 0.61308929 1 0.063936 -7.5e-05 0.101335 0.117668 -7.8e-05 1.024189 0.0
|
| 89 |
+
H H55 1 0.66881364 0.61308949 0.60813960 1 0.063937 -7.4e-05 0.101337 0.117714 -7.7e-05 1.024111 0.0
|
| 90 |
+
H H56 1 0.19168964 0.98419590 0.90483068 1 0.104711 5.8e-05 0.104679 0.129063 -0.000116 1.020437 0.0
|
| 91 |
+
H H57 1 0.69169173 0.09517344 0.98419946 1 0.105199 5.9e-05 0.10466 0.129001 -0.000115 1.020355 0.0
|
| 92 |
+
H H58 1 0.19169427 0.01580289 0.09517198 1 0.104739 5.8e-05 0.104671 0.129041 -0.000116 1.020443 0.0
|
| 93 |
+
H H59 1 0.69168746 0.90482915 0.01580424 1 0.104714 6e-05 0.10466 0.129051 -0.000115 1.020429 0.0
|
| 94 |
+
H H60 1 0.19169025 0.51580049 0.40482456 1 0.105181 5.9e-05 0.104657 0.129031 -0.000116 1.020247 0.0
|
| 95 |
+
H H61 1 0.69169226 0.40482315 0.48419984 1 0.105191 6.1e-05 0.104663 0.129064 -0.000114 1.020241 0.0
|
| 96 |
+
H H62 1 0.19168941 0.48419724 0.59517119 1 0.104681 5.9e-05 0.104642 0.129034 -0.000116 1.020432 0.0
|
| 97 |
+
H H63 1 0.69169118 0.59517198 0.51580279 1 0.104707 5.9e-05 0.104646 0.129011 -0.000115 1.020447 0.0
|
| 98 |
+
H H64 1 0.38485032 0.87812416 0.88315166 1 0.117363 0.000158 0.107609 0.139992 -2e-06 1.009128 0.0
|
| 99 |
+
H H65 1 0.88485312 0.11684796 0.87812459 1 0.117373 0.00016 0.107606 0.140049 -1e-06 1.009118 0.0
|
| 100 |
+
H H66 1 0.38485384 0.12187658 0.11684992 1 0.11735 0.000158 0.107624 0.14004 -2e-06 1.009102 0.0
|
| 101 |
+
H H67 1 0.88485058 0.88315179 0.12187590 1 0.117357 0.00016 0.107641 0.140072 -1e-06 1.009093 0.0
|
| 102 |
+
H H68 1 0.38485408 0.62187417 0.38314876 1 0.117329 0.000159 0.107614 0.140072 -2e-06 1.009112 0.0
|
| 103 |
+
H H69 1 0.88485370 0.38315055 0.37812443 1 0.117342 0.000162 0.107645 0.140063 -0.0 1.009154 0.0
|
| 104 |
+
H H70 1 0.38485434 0.37812604 0.61684910 1 0.117346 0.000159 0.107627 0.140075 -2e-06 1.009105 0.0
|
| 105 |
+
H H71 1 0.88485510 0.61684866 0.62187499 1 0.117396 0.000159 0.107609 0.140051 -1e-06 1.009103 0.0
|
| 106 |
+
H H72 1 0.46097656 0.89322404 0.96329077 1 0.08771 0.000121 0.111019 0.132379 -4.8e-05 1.000825 0.0
|
| 107 |
+
H H73 1 0.96097777 0.03671297 0.89322403 1 0.087739 0.000121 0.111025 0.132443 -4.8e-05 1.000796 0.0
|
| 108 |
+
H H74 1 0.46097757 0.10677556 0.03671081 1 0.087681 0.000121 0.110997 0.132396 -4.8e-05 1.000786 0.0
|
| 109 |
+
H H75 1 0.96097419 0.96328884 0.10677486 1 0.08777 0.000121 0.111049 0.132376 -4.8e-05 1.000911 0.0
|
| 110 |
+
H H76 1 0.46097694 0.60677157 0.46328467 1 0.087815 0.000121 0.111025 0.132366 -4.8e-05 1.001014 0.0
|
| 111 |
+
H H77 1 0.96097731 0.46328601 0.39322443 1 0.087779 0.000121 0.111048 0.132413 -4.8e-05 1.000825 0.0
|
| 112 |
+
H H78 1 0.46097889 0.39322590 0.53671478 1 0.087761 0.000121 0.11103 0.132393 -4.8e-05 1.000895 0.0
|
| 113 |
+
H H79 1 0.96097976 0.53671313 0.60677392 1 0.087738 0.000121 0.111017 0.132389 -4.8e-05 1.000861 0.0
|
| 114 |
+
H H80 1 0.41178459 0.96744209 0.91168026 1 0.007738 -8e-06 0.099862 0.114027 -5e-05 0.997976 0.0
|
| 115 |
+
H H81 1 0.91179093 0.08832378 0.96744033 1 0.00806 -6e-06 0.099896 0.114143 -4.9e-05 0.997948 0.0
|
| 116 |
+
H H82 1 0.41178918 0.03255916 0.08832079 1 0.007733 -7e-06 0.099865 0.114053 -5e-05 0.998019 0.0
|
| 117 |
+
H H83 1 0.91178579 0.91167806 0.03255855 1 0.007715 -6e-06 0.099854 0.114031 -4.9e-05 0.998009 0.0
|
| 118 |
+
H H84 1 0.41179196 0.53255729 0.41167307 1 0.007964 -8e-06 0.099889 0.11418 -5e-05 0.99786 0.0
|
| 119 |
+
H H85 1 0.91179144 0.41167473 0.46744072 1 0.00809 -5e-06 0.099867 0.114052 -4.8e-05 0.997909 0.0
|
| 120 |
+
H H86 1 0.41178947 0.46744024 0.58832372 1 0.007811 -7e-06 0.099883 0.114096 -5e-05 0.997999 0.0
|
| 121 |
+
H H87 1 0.91179038 0.58832233 0.53255870 1 0.008054 -6e-06 0.099882 0.114109 -4.9e-05 0.997994 0.0
|
| 122 |
+
H H88 1 0.04979987 0.07389528 0.27086339 1 0.1324 -1.9e-05 0.107013 0.180941 -6.3e-05 1.002562 0.0
|
| 123 |
+
H H89 1 0.54980441 0.72913823 0.07389362 1 0.132426 -1.9e-05 0.106973 0.180867 -6.3e-05 1.002718 0.0
|
| 124 |
+
H H90 1 0.04980137 0.92610684 0.72913716 1 0.132403 -1.9e-05 0.107001 0.180944 -6.3e-05 1.002603 0.0
|
| 125 |
+
H H91 1 0.54980147 0.27085970 0.92610689 1 0.132403 -1.9e-05 0.10698 0.180867 -6.3e-05 1.002614 0.0
|
| 126 |
+
H H92 1 0.04979941 0.42610451 0.77086257 1 0.13238 -1.9e-05 0.107006 0.180913 -6.3e-05 1.002657 0.0
|
| 127 |
+
H H93 1 0.54980771 0.77085878 0.57389062 1 0.132488 -1.9e-05 0.106987 0.180847 -6.3e-05 1.00271 0.0
|
| 128 |
+
H H94 1 0.04979588 0.57389814 0.22913797 1 0.132308 -1.9e-05 0.107034 0.180963 -6.3e-05 1.002631 0.0
|
| 129 |
+
H H95 1 0.54980837 0.22913967 0.42610562 1 0.132508 -1.9e-05 0.107 0.1809 -6.3e-05 1.002668 0.0
|
| 130 |
+
H H96 1 0.19829573 0.08242253 0.24535533 1 0.10479 -0.000108 0.104212 0.167477 -0.000148 1.007074 0.0
|
| 131 |
+
H H97 1 0.69830025 0.75464502 0.08241991 1 0.104822 -0.000108 0.104211 0.16746 -0.000149 1.007143 0.0
|
| 132 |
+
H H98 1 0.19829724 0.91757786 0.75464414 1 0.104804 -0.000108 0.104209 0.167476 -0.000148 1.007079 0.0
|
| 133 |
+
H H99 1 0.69829907 0.24535330 0.91757952 1 0.10482 -0.000108 0.104194 0.167423 -0.000148 1.007105 0.0
|
| 134 |
+
H H100 1 0.19829359 0.41757872 0.74535611 1 0.104606 -0.000108 0.10423 0.167473 -0.000148 1.007136 0.0
|
| 135 |
+
H H101 1 0.69830361 0.74535186 0.58241691 1 0.104755 -0.000108 0.104189 0.167394 -0.000148 1.0072 0.0
|
| 136 |
+
H H102 1 0.19829003 0.58242540 0.25464656 1 0.104595 -0.000108 0.104248 0.167509 -0.000148 1.007093 0.0
|
| 137 |
+
H H103 1 0.69830251 0.25464593 0.41758092 1 0.104756 -0.000108 0.104192 0.167413 -0.000148 1.007208 0.0
|
| 138 |
+
H H104 1 0.15950202 0.08170192 0.33737576 1 0.100498 0.001712 0.110454 0.17626 0.000626 0.959068 0.001
|
| 139 |
+
H H105 1 0.65950495 0.66262669 0.08169713 1 0.100598 0.001714 0.11038 0.176096 0.000627 0.959167 0.001
|
| 140 |
+
H H106 1 0.15950270 0.91830117 0.66262584 1 0.100583 0.001713 0.110474 0.17626 0.000626 0.959064 0.001
|
| 141 |
+
H H107 1 0.65950100 0.33737113 0.91830178 1 0.100648 0.001715 0.110418 0.17615 0.000628 0.959192 0.001
|
| 142 |
+
H H108 1 0.15949987 0.41830045 0.83737388 1 0.100572 0.001712 0.110426 0.176201 0.000626 0.95911 0.001
|
| 143 |
+
H H109 1 0.65950555 0.83736916 0.58169735 1 0.100706 0.001717 0.110376 0.176078 0.000628 0.959068 0.001
|
| 144 |
+
H H110 1 0.15949804 0.58170210 0.16262879 1 0.100622 0.001713 0.110432 0.17621 0.000627 0.95911 0.001
|
| 145 |
+
H H111 1 0.65950636 0.16262920 0.41830155 1 0.100614 0.001714 0.110409 0.176143 0.000627 0.959177 0.001
|
| 146 |
+
H H112 1 0.96682303 0.97397225 0.33316651 1 0.163885 0.000122 0.104873 0.17947 7.2e-05 1.030916 0.0
|
| 147 |
+
H H113 1 0.46682399 0.66683678 0.97397418 1 0.163861 0.000122 0.104918 0.17952 7.2e-05 1.03085 0.0
|
| 148 |
+
H H114 1 0.96682582 0.02602688 0.66683450 1 0.163913 0.000122 0.104905 0.179505 7.2e-05 1.030908 0.0
|
| 149 |
+
H H115 1 0.46682447 0.33316335 0.02602634 1 0.163872 0.000122 0.10493 0.179536 7.2e-05 1.030836 0.0
|
| 150 |
+
H H116 1 0.96682266 0.52602605 0.83316611 1 0.163851 0.000122 0.104871 0.17946 7.2e-05 1.030943 0.0
|
| 151 |
+
H H117 1 0.46683064 0.83317002 0.47397081 1 0.164042 0.000123 0.104969 0.179579 7.2e-05 1.030909 0.0
|
| 152 |
+
H H118 1 0.96682278 0.47397095 0.16683171 1 0.163933 0.000122 0.104905 0.17952 7.2e-05 1.030891 0.0
|
| 153 |
+
H H119 1 0.46682632 0.16683491 0.52602864 1 0.16395 0.000122 0.104905 0.179476 7.2e-05 1.030951 0.0
|
| 154 |
+
H H120 1 0.07224852 0.95789275 0.40136735 1 0.095783 0.000403 0.107809 0.165465 0.000136 0.968549 0.0
|
| 155 |
+
H H121 1 0.57224909 0.59863736 0.95789148 1 0.095718 0.000401 0.107856 0.165545 0.000135 0.968507 0.0
|
| 156 |
+
H H122 1 0.07224874 0.04210935 0.59863533 1 0.095869 0.000403 0.107853 0.165527 0.000135 0.968508 0.0
|
| 157 |
+
H H123 1 0.57224600 0.40136268 0.04210903 1 0.095749 0.000401 0.107854 0.165537 0.000135 0.968535 0.0
|
| 158 |
+
H H124 1 0.07224726 0.54210908 0.90136481 1 0.095684 0.000403 0.107846 0.165535 0.000135 0.968476 0.0
|
| 159 |
+
H H125 1 0.57225983 0.90136242 0.45788654 1 0.096578 0.000399 0.107846 0.165482 0.000134 0.968646 0.0
|
| 160 |
+
H H126 1 0.07224999 0.45788930 0.09863626 1 0.095876 0.000402 0.107857 0.165542 0.000135 0.968551 0.0
|
| 161 |
+
H H127 1 0.57224972 0.09863762 0.54211131 1 0.09593 0.000401 0.107862 0.165535 0.000135 0.968563 0.0
|
| 162 |
+
H H128 1 0.03305942 0.88635862 0.34292373 1 0.129971 2e-06 0.106597 0.175847 -6.6e-05 1.001026 0.0
|
| 163 |
+
H H129 1 0.53305644 0.65707906 0.88635804 1 0.130024 2e-06 0.106601 0.175852 -6.6e-05 1.00111 0.0
|
| 164 |
+
H H130 1 0.03305776 0.11364139 0.65707841 1 0.130051 2e-06 0.106586 0.175813 -6.6e-05 1.001093 0.0
|
| 165 |
+
H H131 1 0.53305433 0.34292101 0.11364247 1 0.129973 2e-06 0.106594 0.175843 -6.6e-05 1.00116 0.0
|
| 166 |
+
H H132 1 0.03305630 0.61364109 0.84292069 1 0.129962 2e-06 0.106586 0.17582 -6.6e-05 1.001068 0.0
|
| 167 |
+
H H133 1 0.53306477 0.84292233 0.38635308 1 0.129981 2e-06 0.106602 0.175852 -6.6e-05 1.001103 0.0
|
| 168 |
+
H H134 1 0.03306344 0.38635838 0.15707985 1 0.129976 2e-06 0.106613 0.175871 -6.6e-05 1.000992 0.0
|
| 169 |
+
H H135 1 0.53305791 0.15707934 0.61364370 1 0.129989 2e-06 0.106605 0.175839 -6.6e-05 1.001076 0.0
|
| 170 |
+
C C136 1 0.19073826 0.75602852 0.32052992 1 1.614548 -0.001652 0.224677 0.616578 -0.002917 4.168745 -0.001
|
| 171 |
+
C C137 1 0.69072490 0.67947476 0.75603638 1 1.615127 -0.00167 0.224654 0.616283 -0.002936 4.168755 -0.001
|
| 172 |
+
C C138 1 0.19073033 0.24396708 0.67947114 1 1.614792 -0.001658 0.224675 0.616367 -0.002923 4.168771 -0.001
|
| 173 |
+
C C139 1 0.69072452 0.32053209 0.24395986 1 1.615194 -0.001672 0.224845 0.616653 -0.002937 4.168511 -0.001
|
| 174 |
+
C C140 1 0.19073568 0.74396518 0.82052746 1 1.615216 -0.001657 0.224851 0.616589 -0.002921 4.168479 -0.001
|
| 175 |
+
C C141 1 0.69072393 0.82053176 0.25603993 1 1.614961 -0.001677 0.224845 0.616797 -0.002942 4.168441 -0.001
|
| 176 |
+
C C142 1 0.19073121 0.25602988 0.17946988 1 1.614449 -0.001661 0.224656 0.616401 -0.002925 4.168851 -0.001
|
| 177 |
+
C C143 1 0.69072464 0.17947189 0.74396377 1 1.614958 -0.001666 0.224715 0.616415 -0.002931 4.168751 -0.001
|
| 178 |
+
C C144 1 0.14030211 0.75208393 0.39445913 1 -0.021645 0.002236 0.000765 -0.023874 0.000381 3.912047 0.002
|
| 179 |
+
C C145 1 0.64029734 0.60554330 0.75209066 1 -0.021717 0.002276 0.000691 -0.023814 0.000415 3.911997 0.002
|
| 180 |
+
C C146 1 0.14030013 0.24791278 0.60554247 1 -0.021533 0.00226 0.000737 -0.023803 0.000401 3.911922 0.002
|
| 181 |
+
C C147 1 0.64029338 0.39446093 0.24790611 1 -0.021263 0.002274 0.000723 -0.023818 0.000413 3.912191 0.002
|
| 182 |
+
C C148 1 0.14029866 0.74791143 0.89445826 1 -0.021569 0.00226 0.00072 -0.023847 0.0004 3.911797 0.002
|
| 183 |
+
C C149 1 0.64029619 0.89446060 0.25209051 1 -0.021422 0.00228 0.00078 -0.023797 0.000419 3.912014 0.002
|
| 184 |
+
C C150 1 0.14029337 0.25208368 0.10553855 1 -0.022395 0.002254 0.000766 -0.023736 0.000395 3.91195 0.002
|
| 185 |
+
C C151 1 0.64028943 0.10554150 0.74791106 1 -0.021431 0.002275 0.000709 -0.023802 0.000414 3.912032 0.002
|
| 186 |
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C C152 1 0.02611869 0.73553428 0.41017910 1 0.027645 0.007063 -0.010689 -0.052137 0.00358 3.944276 0.005
|
| 187 |
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C C153 1 0.52611308 0.58982188 0.73554087 1 0.027441 0.007046 -0.010598 -0.05207 0.003576 3.944138 0.005
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| 188 |
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C C154 1 0.02611583 0.26446200 0.58982145 1 0.027463 0.007053 -0.010643 -0.052066 0.003578 3.944254 0.005
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| 189 |
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C C155 1 0.52611078 0.41017927 0.26445858 1 0.027408 0.007045 -0.010652 -0.052173 0.003574 3.94435 0.005
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| 190 |
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C C156 1 0.02611436 0.76446173 0.91017823 1 0.027397 0.007054 -0.010614 -0.051975 0.003578 3.944138 0.005
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| 191 |
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C C157 1 0.52611444 0.91018107 0.23553806 1 0.02746 0.007044 -0.01063 -0.05212 0.003575 3.944311 0.005
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| 192 |
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C C158 1 0.02611081 0.23553402 0.08982178 1 0.027657 0.007056 -0.010649 -0.052105 0.003578 3.944365 0.005
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| 193 |
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C C159 1 0.52610771 0.08982114 0.76446086 1 0.027684 0.007047 -0.010677 -0.052315 0.003576 3.94434 0.005
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| 194 |
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C C160 1 0.98980542 0.73654050 0.48102862 1 -0.0183 -0.001362 -0.078555 -0.115315 -0.001648 3.953336 -0.001
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| 195 |
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C C161 1 0.48980631 0.51897218 0.73654646 1 -0.018169 -0.001326 -0.078562 -0.115332 -0.001609 3.953342 -0.001
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| 196 |
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C C162 1 0.98980512 0.26345808 0.51897292 1 -0.018418 -0.001341 -0.078572 -0.115311 -0.001625 3.953255 -0.001
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| 197 |
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C C163 1 0.48980214 0.48102847 0.26345619 1 -0.018375 -0.001325 -0.078553 -0.115375 -0.001607 3.953227 -0.001
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| 198 |
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C C164 1 0.98980364 0.76345623 0.98102669 1 -0.018284 -0.001343 -0.078612 -0.115466 -0.001628 3.953304 -0.001
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| 199 |
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C C165 1 0.48980410 0.98103027 0.23653888 1 -0.018374 -0.001319 -0.078581 -0.115479 -0.001601 3.953415 -0.001
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| 200 |
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C C166 1 0.98979840 0.23653969 0.01897272 1 -0.018439 -0.001348 -0.078606 -0.11548 -0.001633 3.95345 -0.001
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| 201 |
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C C167 1 0.48979839 0.01897038 0.76345951 1 -0.018402 -0.001327 -0.078548 -0.115259 -0.00161 3.95323 -0.001
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| 202 |
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C C168 1 0.06339933 0.75036468 0.53754681 1 -0.026576 0.003826 -0.001987 -0.025189 0.001515 3.926235 0.003
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| 203 |
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C C169 1 0.56339900 0.46245589 0.75037132 1 -0.026654 0.003811 -0.002013 -0.025164 0.001509 3.926208 0.003
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| 204 |
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C C170 1 0.06339738 0.24963477 0.46245373 1 -0.026732 0.003819 -0.002069 -0.025299 0.001512 3.926185 0.003
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| 205 |
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C C171 1 0.56339896 0.53754469 0.24963185 1 -0.026674 0.003803 -0.002022 -0.025049 0.001506 3.926128 0.003
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| 206 |
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C C172 1 0.06339683 0.74963384 0.03754448 1 -0.02688 0.003822 -0.001956 -0.025031 0.001514 3.926001 0.003
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| 207 |
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C C173 1 0.56339870 0.03754767 0.25035987 1 -0.026737 0.003806 -0.001975 -0.024968 0.001507 3.926107 0.003
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| 208 |
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C C174 1 0.06339479 0.25036454 0.96245606 1 -0.026916 0.003821 -0.001914 -0.024976 0.001513 3.926079 0.003
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| 209 |
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C C175 1 0.56339500 0.96245503 0.74963637 1 -0.026766 0.00381 -0.002008 -0.025154 0.001509 3.926315 0.003
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| 210 |
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C C176 1 0.17831843 0.76475188 0.52229502 1 -0.002975 -0.002528 -0.010674 -0.049307 -0.003137 3.955903 -0.002
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| 211 |
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C C177 1 0.67831809 0.47770701 0.76475652 1 -0.00306 -0.002481 -0.010604 -0.049358 -0.003085 3.95588 -0.002
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| 212 |
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C C178 1 0.17831566 0.23524799 0.47770551 1 -0.002755 -0.0025 -0.010654 -0.049282 -0.003106 3.955807 -0.002
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| 213 |
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C C179 1 0.67831639 0.52229612 0.23524238 1 -0.003337 -0.002485 -0.010569 -0.049336 -0.003088 3.955834 -0.002
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| 214 |
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C C180 1 0.17831596 0.73524973 0.02229323 1 -0.002607 -0.002501 -0.010658 -0.049424 -0.003107 3.955839 -0.002
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| 215 |
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C C181 1 0.67831698 0.02229539 0.26474880 1 -0.00281 -0.002473 -0.010622 -0.049453 -0.003076 3.955978 -0.002
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| 216 |
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C C182 1 0.17831303 0.26474908 0.97770518 1 -0.002603 -0.002509 -0.010621 -0.049358 -0.003116 3.955923 -0.002
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| 217 |
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C C183 1 0.67831070 0.97770561 0.73524585 1 -0.002781 -0.002482 -0.010601 -0.049299 -0.003086 3.955879 -0.002
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| 218 |
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C C184 1 0.21402144 0.76619047 0.45108435 1 0.02949 0.002791 -0.07725 -0.119037 0.001307 3.929033 0.002
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| 219 |
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C C185 1 0.71401931 0.54891836 0.76619409 1 0.029443 0.002778 -0.077192 -0.118894 0.001301 3.928912 0.002
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| 220 |
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C C186 1 0.21402036 0.23380990 0.54891672 1 0.029635 0.002784 -0.077194 -0.118966 0.001304 3.928881 0.002
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| 221 |
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C C187 1 0.71401522 0.45108367 0.23380161 1 0.0292 0.002777 -0.077253 -0.119019 0.0013 3.929064 0.002
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| 222 |
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C C188 1 0.21402313 0.73381070 0.95108294 1 0.029321 0.002784 -0.077211 -0.118958 0.001304 3.928895 0.002
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| 223 |
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C C189 1 0.71402058 0.95108655 0.26619129 1 0.029591 0.002774 -0.077261 -0.118908 0.001299 3.929064 0.002
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| 224 |
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C C190 1 0.21402036 0.26618700 0.04891546 1 0.030339 0.002786 -0.077301 -0.119074 0.001305 3.928997 0.002
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| 225 |
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C C191 1 0.71401395 0.04891602 0.73380548 1 0.029215 0.002778 -0.07717 -0.118894 0.001301 3.928898 0.002
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| 226 |
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C C192 1 0.94008031 0.71487281 0.35520979 1 1.564629 -0.000383 0.219198 0.592362 -0.002062 4.177745 0.001
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| 227 |
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C C193 1 0.44007677 0.64478770 0.71486801 1 1.564613 -0.000249 0.219307 0.592578 -0.001928 4.177454 0.001
|
| 228 |
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C C194 1 0.94007910 0.28512955 0.64478856 1 1.564532 -0.000299 0.219189 0.592243 -0.001979 4.17779 0.001
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| 229 |
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C C195 1 0.44007545 0.35521406 0.28512718 1 1.564505 -0.000268 0.219364 0.592767 -0.001946 4.177225 0.001
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| 230 |
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C C196 1 0.94008018 0.78513192 0.85521053 1 1.564576 -0.0003 0.219166 0.592255 -0.001981 4.177707 0.001
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| 231 |
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C C197 1 0.44007486 0.85521319 0.21486412 1 1.564733 -0.000232 0.219388 0.592663 -0.00191 4.177427 0.001
|
| 232 |
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C C198 1 0.94007667 0.21486724 0.14479102 1 1.564637 -0.000322 0.219156 0.592306 -0.002004 4.177585 0.001
|
| 233 |
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C C199 1 0.44006970 0.14478697 0.78513586 1 1.564737 -0.000253 0.219383 0.592757 -0.001932 4.177295 0.001
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| 234 |
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C C200 1 0.00776154 0.74748056 0.60956069 1 1.569965 -0.000356 0.2236 0.599573 -0.000875 4.14166 0.0
|
| 235 |
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C C201 1 0.50776895 0.39043922 0.74748820 1 1.570063 -0.000324 0.223591 0.599734 -0.000841 4.14169 0.0
|
| 236 |
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C C202 1 0.00775875 0.25252107 0.39044039 1 1.57 -0.000347 0.223597 0.599545 -0.000865 4.141733 0.0
|
| 237 |
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C C203 1 0.50776448 0.60956034 0.25251977 1 1.570029 -0.000277 0.223543 0.599482 -0.000786 4.141566 0.0
|
| 238 |
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C C204 1 0.00776073 0.75251751 0.10955837 1 1.569977 -0.000364 0.223723 0.599832 -0.000886 4.141561 0.0
|
| 239 |
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C C205 1 0.50777018 0.10956439 0.24747944 1 1.569957 -0.000307 0.22345 0.599347 -0.000821 4.14172 0.0
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| 240 |
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C C206 1 0.00776381 0.24748092 0.89044112 1 1.569987 -0.000355 0.223655 0.599801 -0.000875 4.141276 0.0
|
| 241 |
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C C207 1 0.50776155 0.89043996 0.75252001 1 1.56999 -0.000322 0.223516 0.599477 -0.000837 4.141743 0.0
|
| 242 |
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C C208 1 0.26689934 0.77816173 0.57806430 1 1.535453 0.00427 0.208741 0.568393 0.002563 4.20586 0.004
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| 243 |
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C C209 1 0.76690334 0.42193958 0.77816061 1 1.535053 0.004272 0.208715 0.568487 0.002565 4.2059 0.004
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| 244 |
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C C210 1 0.26689831 0.22183806 0.42193623 1 1.535021 0.004271 0.208814 0.568512 0.002564 4.205939 0.004
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| 245 |
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C C211 1 0.76690491 0.57806027 0.22183669 1 1.535086 0.004268 0.208891 0.568732 0.002561 4.205999 0.004
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| 246 |
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C C212 1 0.26690541 0.72184300 0.07805930 1 1.534888 0.004274 0.208698 0.568366 0.002565 4.20606 0.004
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| 247 |
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C C213 1 0.76690549 0.07806060 0.27816036 1 1.534511 0.004272 0.208806 0.568556 0.002564 4.205913 0.004
|
| 248 |
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C C214 1 0.26689820 0.27815945 0.92194016 1 1.535315 0.004271 0.208796 0.568495 0.002564 4.205929 0.004
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| 249 |
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C C215 1 0.76689765 0.92193978 0.72183854 1 1.535516 0.004271 0.208882 0.568657 0.002564 4.205802 0.004
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| 250 |
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C C216 1 0.28028607 0.89189349 0.03670028 1 1.361723 -0.001825 0.171378 0.288024 -0.002281 4.110386 -0.001
|
| 251 |
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C C217 1 0.78028525 0.96330183 0.89190273 1 1.362426 -0.001817 0.171486 0.288217 -0.002272 4.110265 -0.001
|
| 252 |
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C C218 1 0.28028351 0.10810522 0.96329758 1 1.36191 -0.001824 0.171369 0.288053 -0.00228 4.110356 -0.001
|
| 253 |
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C C219 1 0.78027792 0.03669961 0.10810309 1 1.362009 -0.001815 0.171383 0.288136 -0.00227 4.110384 -0.001
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| 254 |
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C C220 1 0.28028891 0.60810057 0.53669831 1 1.36202 -0.001823 0.171377 0.288159 -0.002279 4.110077 -0.001
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| 255 |
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C C221 1 0.78028325 0.53669773 0.39190034 1 1.362011 -0.001812 0.171404 0.288129 -0.002267 4.110221 -0.001
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| 256 |
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C C222 1 0.28028492 0.39189814 0.46330276 1 1.362125 -0.00182 0.171374 0.288 -0.002276 4.110274 -0.001
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| 257 |
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C C223 1 0.78028672 0.46330157 0.60810282 1 1.362011 -0.001819 0.171411 0.288115 -0.002274 4.110209 -0.001
|
| 258 |
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C C224 1 0.18238102 0.93138086 0.92922661 1 0.235287 0.00047 -0.137996 -0.275113 0.000247 3.858808 0.0
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| 259 |
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C C225 1 0.68238308 0.07077604 0.93138413 1 0.234738 0.00047 -0.137921 -0.275008 0.000247 3.858492 0.0
|
| 260 |
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C C226 1 0.18238127 0.06861794 0.07077553 1 0.235207 0.00047 -0.13793 -0.275045 0.000247 3.858599 0.0
|
| 261 |
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C C227 1 0.68238044 0.92922602 0.06861903 1 0.235297 0.00047 -0.137902 -0.274969 0.000247 3.858694 0.0
|
| 262 |
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C C228 1 0.18238405 0.56861554 0.42922316 1 0.234813 0.00047 -0.137926 -0.274965 0.000247 3.8585 0.0
|
| 263 |
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C C229 1 0.68238525 0.42922268 0.43138292 1 0.234757 0.000469 -0.137941 -0.275119 0.000248 3.85849 0.0
|
| 264 |
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C C230 1 0.18238164 0.43138219 0.57077525 1 0.23529 0.00047 -0.137917 -0.275075 0.000247 3.858716 0.0
|
| 265 |
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C C231 1 0.68238252 0.57077566 0.56861811 1 0.235202 0.00047 -0.137882 -0.274978 0.000248 3.858531 0.0
|
| 266 |
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C C232 1 0.39160747 0.91311280 0.92972780 1 0.277918 0.001077 -0.132966 -0.282665 0.000474 3.878894 0.001
|
| 267 |
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C C233 1 0.89160952 0.07027314 0.91311394 1 0.277503 0.001077 -0.13299 -0.282894 0.000474 3.878919 0.001
|
| 268 |
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C C234 1 0.39161024 0.08688740 0.07027272 1 0.277888 0.001077 -0.132926 -0.282713 0.000474 3.878776 0.001
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| 269 |
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C C235 1 0.89160688 0.92972660 0.08688655 1 0.277887 0.001077 -0.133009 -0.282719 0.000475 3.879087 0.001
|
| 270 |
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C C236 1 0.39160706 0.58688340 0.42972489 1 0.277526 0.001077 -0.132993 -0.282922 0.000474 3.879175 0.001
|
| 271 |
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C C237 1 0.89160489 0.42972644 0.41311220 1 0.277541 0.001077 -0.133005 -0.282787 0.000475 3.878955 0.001
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| 272 |
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C C238 1 0.39160725 0.41311414 0.57027350 1 0.277752 0.001077 -0.13297 -0.282873 0.000474 3.879119 0.001
|
| 273 |
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C C239 1 0.89160981 0.57027276 0.58688616 1 0.277488 0.001077 -0.132946 -0.282798 0.000474 3.878921 0.001
|
| 274 |
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C C240 1 0.13814948 0.06087364 0.28434098 1 -0.260215 0.006798 -0.22805 -0.49127 0.003576 3.788964 0.005
|
| 275 |
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C C241 1 0.63815062 0.71566172 0.06087141 1 -0.260647 0.006805 -0.227956 -0.490971 0.003579 3.789175 0.005
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| 276 |
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C C242 1 0.13814925 0.93912840 0.71566115 1 -0.260225 0.0068 -0.228026 -0.491213 0.003577 3.78906 0.005
|
| 277 |
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C C243 1 0.63815020 0.28433772 0.93913016 1 -0.260284 0.006808 -0.227931 -0.490939 0.003581 3.789072 0.005
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| 278 |
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C C244 1 0.13814728 0.43912821 0.78433911 1 -0.260053 0.006799 -0.228016 -0.491125 0.003576 3.789118 0.005
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| 279 |
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C C245 1 0.63815389 0.78433467 0.56086522 1 -0.260626 0.006812 -0.227931 -0.490872 0.003584 3.789133 0.005
|
| 280 |
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C C246 1 0.13814464 0.56087330 0.21566249 1 -0.260084 0.0068 -0.22808 -0.491266 0.003577 3.789184 0.005
|
| 281 |
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C C247 1 0.63815373 0.21566210 0.43912996 1 -0.260671 0.006804 -0.22799 -0.491028 0.003579 3.789285 0.005
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| 282 |
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C C248 1 0.04371948 0.94411322 0.34737704 1 -0.304819 0.004097 -0.231634 -0.498497 0.001976 3.787615 0.003
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| 283 |
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C C249 1 0.54371656 0.65262526 0.94411135 1 -0.304748 0.004098 -0.231712 -0.498612 0.001976 3.787598 0.003
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| 284 |
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C C250 1 0.04371965 0.05588837 0.65262510 1 -0.30494 0.004098 -0.231686 -0.498549 0.001976 3.787712 0.003
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| 285 |
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C C251 1 0.54371616 0.34737427 0.05588969 1 -0.304729 0.004099 -0.231701 -0.498601 0.001976 3.787736 0.003
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| 286 |
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C C252 1 0.04371564 0.55588808 0.84737558 1 -0.304683 0.004097 -0.231645 -0.498494 0.001976 3.787574 0.003
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| 287 |
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C C253 1 0.54372828 0.84737507 0.44410799 1 -0.305801 0.0041 -0.231753 -0.49862 0.001977 3.787804 0.003
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| 288 |
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C C254 1 0.04372094 0.44411192 0.15262497 1 -0.304899 0.004098 -0.231717 -0.498646 0.001976 3.787671 0.003
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| 289 |
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C C255 1 0.54372059 0.15262712 0.55588985 1 -0.304996 0.004098 -0.231739 -0.498576 0.001976 3.787724 0.003
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| 290 |
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S S256 1 0.15715360 0.96607220 0.28682317 1 1.144918 0.003953 0.292348 0.667591 0.001208 3.952382 -0.001
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| 291 |
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S S257 1 0.65715403 0.71317876 0.96606892 1 1.145314 0.003957 0.292352 0.66755 0.00121 3.952286 -0.001
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| 292 |
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S S258 1 0.15715552 0.03392982 0.71317843 1 1.144958 0.003954 0.292368 0.667578 0.001208 3.952279 -0.001
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| 293 |
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S S259 1 0.65715548 0.28682333 0.03393211 1 1.144635 0.003965 0.292337 0.667505 0.001212 3.95226 -0.001
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| 294 |
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S S260 1 0.15715237 0.53392897 0.78682117 1 1.145023 0.003954 0.292291 0.667414 0.001209 3.952522 -0.001
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| 295 |
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S S261 1 0.65716080 0.78682094 0.46606501 1 1.145347 0.003969 0.292467 0.667736 0.001215 3.952428 -0.001
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| 296 |
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S S262 1 0.15715335 0.46607412 0.21317884 1 1.145029 0.003957 0.292325 0.667607 0.00121 3.952494 -0.001
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| 297 |
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S S263 1 0.65715807 0.21317955 0.53393176 1 1.145279 0.003958 0.29241 0.667675 0.001211 3.95235 -0.001
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| 298 |
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N N264 1 0.28471109 0.91277571 0.96886153 1 -1.207674 0.002174 -0.278398 0.037553 0.000743 3.727901 0.002
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| 299 |
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N N265 1 0.78471149 0.03113967 0.91278158 1 -1.208393 0.002203 -0.278502 0.037371 0.000766 3.728124 0.002
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| 300 |
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N N266 1 0.28470961 0.08722406 0.03113900 1 -1.207786 0.002182 -0.278447 0.037433 0.000749 3.727649 0.002
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| 301 |
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N N267 1 0.78471045 0.96886123 0.08722211 1 -1.207719 0.002212 -0.278438 0.037421 0.000773 3.727976 0.002
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| 302 |
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N N268 1 0.28471068 0.58721741 0.46885862 1 -1.207972 0.002182 -0.278484 0.037383 0.000749 3.727897 0.002
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| 303 |
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N N269 1 0.78470676 0.46885841 0.41277932 1 -1.207794 0.002235 -0.278409 0.037561 0.00079 3.727985 0.002
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| 304 |
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N N270 1 0.28471003 0.41277756 0.53114084 1 -1.207762 0.002186 -0.278459 0.037665 0.000753 3.728037 0.002
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| 305 |
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N N271 1 0.78471093 0.53113929 0.58722224 1 -1.207933 0.0022 -0.278478 0.037461 0.000764 3.727794 0.002
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| 306 |
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O O272 1 0.17252651 0.81141774 0.28455096 1 -1.172158 0.042925 -0.297058 -0.574598 0.021898 2.429485 0.039
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| 307 |
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O O273 1 0.67249530 0.71545356 0.81142057 1 -1.17247 0.04286 -0.297056 -0.574539 0.021862 2.429551 0.038
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| 308 |
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O O274 1 0.17251190 0.18858107 0.71545331 1 -1.172177 0.042908 -0.297053 -0.574599 0.021889 2.429462 0.039
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| 309 |
+
O O275 1 0.67250438 0.28454957 0.18857514 1 -1.17245 0.042842 -0.297076 -0.574609 0.02185 2.429347 0.038
|
| 310 |
+
O O276 1 0.17251726 0.68857649 0.78454847 1 -1.172349 0.042917 -0.297106 -0.574663 0.021892 2.429363 0.039
|
| 311 |
+
O O277 1 0.67249952 0.78455672 0.31142678 1 -1.172549 0.04278 -0.297082 -0.574774 0.02182 2.42936 0.038
|
| 312 |
+
O O278 1 0.17250075 0.31141806 0.21544834 1 -1.172099 0.042908 -0.297071 -0.574638 0.021885 2.429565 0.039
|
| 313 |
+
O O279 1 0.67250186 0.21544854 0.68857639 1 -1.172292 0.042861 -0.297076 -0.574592 0.021862 2.429358 0.038
|
| 314 |
+
O O280 1 0.25670030 0.70434313 0.30337186 1 -1.167473 -0.000358 -0.313021 -0.554651 -0.000947 2.312848 0.0
|
| 315 |
+
O O281 1 0.75668600 0.69662896 0.70434809 1 -1.167753 -0.000371 -0.313031 -0.554537 -0.000959 2.312783 0.0
|
| 316 |
+
O O282 1 0.25669309 0.29565241 0.69662601 1 -1.167746 -0.00036 -0.313041 -0.55452 -0.000949 2.312798 0.0
|
| 317 |
+
O O283 1 0.75668991 0.30337836 0.29564761 1 -1.167804 -0.000375 -0.313254 -0.554821 -0.000962 2.312821 0.0
|
| 318 |
+
O O284 1 0.25669504 0.79565050 0.80337313 1 -1.167872 -0.000358 -0.313135 -0.554621 -0.000948 2.312806 0.0
|
| 319 |
+
O O285 1 0.75668082 0.80337056 0.20435004 1 -1.167639 -0.000384 -0.313245 -0.554884 -0.00097 2.312698 0.0
|
| 320 |
+
O O286 1 0.25669750 0.20434717 0.19662580 1 -1.167396 -0.000364 -0.312961 -0.554471 -0.000952 2.312844 0.0
|
| 321 |
+
O O287 1 0.75668659 0.19663036 0.79565046 1 -1.167739 -0.000367 -0.313085 -0.554581 -0.000956 2.312829 0.0
|
| 322 |
+
O O288 1 0.96924640 0.72004297 0.28988624 1 -1.155233 0.002546 -0.303503 -0.521625 0.000745 2.35478 0.002
|
| 323 |
+
O O289 1 0.46924532 0.71011035 0.72003983 1 -1.155146 0.002653 -0.303485 -0.521628 0.000808 2.354869 0.002
|
| 324 |
+
O O290 1 0.96924518 0.27995776 0.71011158 1 -1.155199 0.002612 -0.303435 -0.521524 0.000784 2.354877 0.002
|
| 325 |
+
O O291 1 0.46924331 0.28989191 0.27995962 1 -1.155059 0.002636 -0.303513 -0.521698 0.000798 2.354777 0.002
|
| 326 |
+
O O292 1 0.96924118 0.77996118 0.78988591 1 -1.155397 0.002613 -0.303524 -0.521663 0.000784 2.354715 0.002
|
| 327 |
+
O O293 1 0.46924102 0.78988944 0.22003699 1 -1.155087 0.002668 -0.303555 -0.521714 0.000817 2.354896 0.002
|
| 328 |
+
O O294 1 0.96924274 0.22004009 0.21011350 1 -1.155456 0.002595 -0.303432 -0.52151 0.000774 2.354742 0.002
|
| 329 |
+
O O295 1 0.46923486 0.21011016 0.77996459 1 -1.155187 0.00265 -0.303525 -0.521779 0.000806 2.35484 0.002
|
| 330 |
+
O O296 1 0.84486809 0.69272952 0.37823101 1 -1.169775 0.058825 -0.313729 -0.603094 0.030544 2.48972 0.049
|
| 331 |
+
O O297 1 0.34487560 0.62176398 0.69271072 1 -1.169707 0.058658 -0.313841 -0.60327 0.030461 2.489266 0.049
|
| 332 |
+
O O298 1 0.84487277 0.30728197 0.62176469 1 -1.169579 0.058724 -0.313794 -0.60306 0.030493 2.489418 0.049
|
| 333 |
+
O O299 1 0.34486827 0.37823840 0.30727756 1 -1.169739 0.058671 -0.313804 -0.603298 0.030468 2.489102 0.049
|
| 334 |
+
O O300 1 0.84487471 0.80728542 0.87823122 1 -1.169533 0.058727 -0.313771 -0.603054 0.030495 2.48935 0.049
|
| 335 |
+
O O301 1 0.34487364 0.87823699 0.19270736 1 -1.169781 0.058642 -0.313847 -0.603204 0.030452 2.489321 0.049
|
| 336 |
+
O O302 1 0.84486615 0.19271543 0.12177406 1 -1.169628 0.058766 -0.313766 -0.603103 0.030514 2.489433 0.049
|
| 337 |
+
O O303 1 0.34486428 0.12176272 0.80728943 1 -1.169962 0.058663 -0.313885 -0.603267 0.030465 2.489127 0.049
|
| 338 |
+
O O304 1 0.92718412 0.79287571 0.61812372 1 -1.142091 0.009286 -0.315195 -0.532254 0.004674 2.272771 0.008
|
| 339 |
+
O O305 1 0.42719545 0.38187094 0.79288403 1 -1.142156 0.009326 -0.31521 -0.532327 0.004696 2.272842 0.008
|
| 340 |
+
O O306 1 0.92718313 0.20712665 0.38187730 1 -1.142056 0.009297 -0.315209 -0.532245 0.004681 2.272773 0.008
|
| 341 |
+
O O307 1 0.42718927 0.61812604 0.20712288 1 -1.142026 0.009387 -0.315277 -0.532309 0.00473 2.272645 0.008
|
| 342 |
+
O O308 1 0.92718937 0.70711883 0.11812511 1 -1.142263 0.009273 -0.31523 -0.532425 0.004667 2.272706 0.008
|
| 343 |
+
O O309 1 0.42719836 0.11812798 0.29287900 1 -1.141992 0.009349 -0.315266 -0.532249 0.004709 2.272625 0.008
|
| 344 |
+
O O310 1 0.92718724 0.29287715 0.88187271 1 -1.142142 0.009289 -0.315249 -0.532408 0.004676 2.272579 0.008
|
| 345 |
+
O O311 1 0.42718891 0.88187486 0.70712312 1 -1.142076 0.00933 -0.315234 -0.532272 0.004698 2.27277 0.008
|
| 346 |
+
O O312 1 0.02982433 0.69992411 0.65516797 1 -1.139292 0.052195 -0.297202 -0.54179 0.027338 2.393755 0.043
|
| 347 |
+
O O313 1 0.52983599 0.34483057 0.69993363 1 -1.139097 0.052154 -0.297167 -0.541894 0.027322 2.393912 0.043
|
| 348 |
+
O O314 1 0.02981973 0.30007644 0.34482992 1 -1.139326 0.052188 -0.297174 -0.541768 0.027334 2.393766 0.043
|
| 349 |
+
O O315 1 0.52982546 0.65517430 0.30007168 1 -1.139222 0.05207 -0.297037 -0.541654 0.027279 2.393679 0.043
|
| 350 |
+
O O316 1 0.02982766 0.80007448 0.15516299 1 -1.139097 0.052202 -0.297346 -0.54198 0.027344 2.393973 0.043
|
| 351 |
+
O O317 1 0.52983116 0.15517781 0.19992914 1 -1.139294 0.052127 -0.296962 -0.541567 0.027307 2.39394 0.043
|
| 352 |
+
O O318 1 0.02982915 0.19992553 0.84483436 1 -1.139232 0.052197 -0.297259 -0.541896 0.027339 2.393743 0.043
|
| 353 |
+
O O319 1 0.52982518 0.84482599 0.80007244 1 -1.139278 0.052151 -0.297048 -0.541679 0.027318 2.393804 0.043
|
| 354 |
+
O O320 1 0.23966135 0.76092336 0.64388799 1 -1.17288 0.038648 -0.326644 -0.617534 0.020641 2.507729 0.03
|
| 355 |
+
O O321 1 0.73967392 0.35611732 0.76091572 1 -1.17267 0.038666 -0.326638 -0.617564 0.020654 2.507887 0.03
|
| 356 |
+
O O322 1 0.23966539 0.23907858 0.35611308 1 -1.172832 0.038653 -0.326629 -0.617509 0.020642 2.50777 0.03
|
| 357 |
+
O O323 1 0.73968808 0.64388255 0.23908957 1 -1.172979 0.038699 -0.326736 -0.617594 0.020667 2.507627 0.03
|
| 358 |
+
O O324 1 0.23967077 0.73907662 0.14388299 1 -1.17267 0.038646 -0.326573 -0.617424 0.020638 2.50776 0.03
|
| 359 |
+
O O325 1 0.73967847 0.14388235 0.26091869 1 -1.172683 0.038665 -0.326615 -0.617479 0.020655 2.507756 0.03
|
| 360 |
+
O O326 1 0.23966532 0.26091946 0.85611701 1 -1.172714 0.038652 -0.326671 -0.617604 0.020641 2.507802 0.03
|
| 361 |
+
O O327 1 0.73967333 0.85611699 0.73908234 1 -1.172666 0.038661 -0.326632 -0.617606 0.020652 2.507773 0.03
|
| 362 |
+
O O328 1 0.36080690 0.80370742 0.56201198 1 -1.160911 0.014908 -0.296696 -0.512463 0.007266 2.166501 0.013
|
| 363 |
+
O O329 1 0.86080325 0.43798912 0.80371447 1 -1.160577 0.014924 -0.296647 -0.512454 0.007274 2.16659 0.013
|
| 364 |
+
O O330 1 0.36079998 0.19628908 0.43799440 1 -1.160493 0.014913 -0.296744 -0.512561 0.007269 2.166563 0.013
|
| 365 |
+
O O331 1 0.86079721 0.56200585 0.19627696 1 -1.160127 0.014924 -0.296739 -0.512616 0.007274 2.166823 0.013
|
| 366 |
+
O O332 1 0.36081133 0.69630148 0.06200165 1 -1.160464 0.014912 -0.296667 -0.51243 0.007269 2.166766 0.013
|
| 367 |
+
O O333 1 0.86080034 0.06200460 0.30371688 1 -1.160071 0.014922 -0.296724 -0.512511 0.007273 2.166634 0.013
|
| 368 |
+
O O334 1 0.36079895 0.30371100 0.93799142 1 -1.160874 0.014911 -0.29674 -0.512511 0.007268 2.166655 0.013
|
| 369 |
+
O O335 1 0.86079672 0.93799197 0.69628574 1 -1.160982 0.014921 -0.296823 -0.512615 0.007273 2.166616 0.013
|
| 370 |
+
O O336 1 0.19039453 0.88830311 0.07281562 1 -1.158761 0.047125 -0.294394 -0.482547 0.024002 2.447763 0.042
|
| 371 |
+
O O337 1 0.69039460 0.92718620 0.88831388 1 -1.158771 0.04711 -0.294442 -0.482664 0.023995 2.447591 0.041
|
| 372 |
+
O O338 1 0.19039452 0.11169461 0.92718385 1 -1.158853 0.04712 -0.294406 -0.482555 0.023999 2.44785 0.041
|
| 373 |
+
O O339 1 0.69038718 0.07281213 0.11169301 1 -1.158876 0.04711 -0.294388 -0.482554 0.023995 2.447711 0.041
|
| 374 |
+
O O340 1 0.19039821 0.61168997 0.57281364 1 -1.158681 0.047114 -0.29438 -0.482566 0.023997 2.44748 0.041
|
| 375 |
+
O O341 1 0.69038741 0.57281185 0.38831630 1 -1.158872 0.04712 -0.294425 -0.482672 0.023998 2.447608 0.041
|
| 376 |
+
O O342 1 0.19039594 0.38830616 0.42718583 1 -1.158807 0.04711 -0.294379 -0.482573 0.023995 2.447672 0.041
|
| 377 |
+
O O343 1 0.69039437 0.42718914 0.61169539 1 -1.158757 0.047119 -0.294391 -0.482607 0.023999 2.447662 0.041
|
| 378 |
+
O O344 1 0.11705272 0.94064259 0.21257491 1 -1.189088 0.078535 -0.346175 -0.561271 0.039548 2.213314 0.064
|
| 379 |
+
O O345 1 0.61705048 0.78742929 0.94064131 1 -1.189232 0.078597 -0.346157 -0.561234 0.039577 2.213312 0.064
|
| 380 |
+
O O346 1 0.11704691 0.05936001 0.78742829 1 -1.189181 0.078562 -0.346202 -0.561275 0.039565 2.21329 0.064
|
| 381 |
+
O O347 1 0.61705294 0.21257443 0.05936719 1 -1.188865 0.078619 -0.346173 -0.5612 0.039587 2.213324 0.064
|
| 382 |
+
O O348 1 0.11704632 0.55935754 0.71257345 1 -1.189175 0.078543 -0.346162 -0.561187 0.039555 2.213448 0.064
|
| 383 |
+
O O349 1 0.61706252 0.71257203 0.44063577 1 -1.189239 0.078639 -0.346226 -0.561321 0.039597 2.213467 0.064
|
| 384 |
+
O O350 1 0.11705161 0.44064399 0.28742762 1 -1.18915 0.07856 -0.346163 -0.561255 0.039565 2.213331 0.064
|
| 385 |
+
O O351 1 0.61705961 0.28743009 0.55935674 1 -1.189256 0.078588 -0.346177 -0.561298 0.03957 2.213366 0.064
|
qmof_database/relaxed_structures/qmof-a2745e9.cif
ADDED
|
@@ -0,0 +1,122 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Mn3H22(C6N7)4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 10.02476913
|
| 5 |
+
_cell_length_b 10.02511954
|
| 6 |
+
_cell_length_c 11.19538998
|
| 7 |
+
_cell_angle_alpha 100.33745571
|
| 8 |
+
_cell_angle_beta 109.06920792
|
| 9 |
+
_cell_angle_gamma 115.76953798
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Mn3H22(C6N7)4
|
| 12 |
+
_chemical_formula_sum 'Mn3 H22 C24 N28'
|
| 13 |
+
_cell_volume 886.69632572
|
| 14 |
+
_cell_formula_units_Z 1
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_charge
|
| 28 |
+
_atom_site_hle17_bader_spin_density
|
| 29 |
+
_atom_site_hle17_ddec_charge
|
| 30 |
+
_atom_site_hle17_ddec_spin_density
|
| 31 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 32 |
+
_atom_site_hle17_magmom
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_ddec_charge
|
| 38 |
+
_atom_site_hse06_ddec_spin_density
|
| 39 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 40 |
+
_atom_site_hse06_magmom
|
| 41 |
+
_atom_site_pbe_cm5_charge
|
| 42 |
+
_atom_site_pbe_ddec_charge
|
| 43 |
+
_atom_site_pbe_ddec_spin_density
|
| 44 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 45 |
+
_atom_site_pbe_magmom
|
| 46 |
+
Mn Mn0 1 0.90998413 0.21410369 0.47465916 1 1.521289 -4.597308 0.95509 -4.712662 2.232383 -4.573 0.805057 -4.590352 2.779336 -4.384 0.852321 -4.677244 2.718853 -4.494 0.662968 0.767707 -4.491861 2.825314 -4.263
|
| 47 |
+
Mn Mn1 1 0.73938902 0.43529013 0.52526748 1 1.520927 -4.597419 0.953074 -4.713123 2.234369 -4.573 0.802918 -4.591723 2.781336 -4.384 0.850134 -4.678538 2.721092 -4.494 0.66274 0.765611 -4.493339 2.827121 -4.263
|
| 48 |
+
Mn Mn2 1 0.36079785 0.86083063 0.50009080 1 1.504789 -4.635513 0.879975 -4.750698 2.186516 -4.6 0.69435 -4.654254 2.725375 -4.431 0.748463 -4.719893 2.667272 -4.521 0.644056 0.654913 -4.579096 2.766821 -4.333
|
| 49 |
+
H H3 1 0.55818755 0.72619693 0.50447958 1 0.518334 -0.000152 0.325364 0.00013 0.919542 0.0 0.304626 -0.00052 0.991082 0.0 0.311857 -0.00024 0.985743 0.0 0.307246 0.299097 -0.000686 0.995676 0.0
|
| 50 |
+
H H4 1 0.22169166 0.05370987 0.49560037 1 0.488177 -0.000169 0.324769 0.000127 0.919624 0.0 0.303865 -0.000522 0.991142 0.0 0.311123 -0.000242 0.985799 0.0 0.307075 0.298372 -0.000687 0.995633 0.0
|
| 51 |
+
H H5 1 0.73039390 0.73278802 0.61913426 1 0.535164 -2e-05 0.316559 0.000543 0.960189 0.0 0.295685 -5.4e-05 1.030811 -0.001 0.303232 0.000255 1.025883 0.0 0.29739 0.290344 -0.000588 1.034462 -0.001
|
| 52 |
+
H H6 1 0.11358694 0.11110586 0.38081895 1 0.518835 -2.7e-05 0.318429 0.000543 0.957329 0.0 0.29742 -5.2e-05 1.028149 -0.001 0.304964 0.000257 1.023206 0.0 0.29805 0.292089 -0.000584 1.031809 -0.001
|
| 53 |
+
H H7 1 0.28557381 0.35443338 0.70049801 1 0.080063 -0.000792 0.078806 -0.000364 0.979307 0.0 0.078125 -0.001016 1.058236 0.0 0.081047 -0.000732 1.055491 0.0 0.111006 0.075864 -0.001278 1.060651 -0.001
|
| 54 |
+
H H8 1 0.65371287 0.58476878 0.29927980 1 0.098026 -0.000794 0.079189 -0.000366 0.979383 0.0 0.078776 -0.001017 1.058025 0.0 0.08165 -0.000732 1.055341 0.0 0.111528 0.076528 -0.001279 1.060451 -0.001
|
| 55 |
+
H H9 1 0.43203603 0.29781246 0.89300800 1 0.090126 -0.000477 0.112258 -0.000345 0.942218 0.0 0.119674 -0.000724 1.003999 0.0 0.122806 -0.00055 1.002726 0.0 0.11172 0.117637 -0.000973 1.004774 0.0
|
| 56 |
+
H H10 1 0.40454248 0.53886076 0.10690440 1 0.069765 -0.000484 0.113747 -0.000343 0.940688 0.0 0.121236 -0.000724 1.002475 0.0 0.124308 -0.00055 1.001268 0.0 0.111868 0.119218 -0.000974 1.003238 0.0
|
| 57 |
+
H H11 1 0.26529766 0.05805652 0.93703993 1 0.058567 -5.8e-05 0.096341 -8.2e-05 0.955993 0.0 0.104912 -0.000343 1.019744 0.0 0.107571 -0.000274 1.018081 0.0 0.105589 0.102642 -0.000441 1.021613 0.0
|
| 58 |
+
H H12 1 0.12075657 0.32815590 0.06298647 1 0.059795 -6.3e-05 0.096575 -8.2e-05 0.956384 0.0 0.105323 -0.000341 1.019931 0.0 0.107923 -0.000272 1.018324 0.0 0.105448 0.103027 -0.000439 1.021827 0.0
|
| 59 |
+
H H13 1 0.95670016 0.88225172 0.78388802 1 0.031078 -0.000264 0.103826 0.00029 0.981983 0.0 0.111905 9.9e-05 1.046689 0.0 0.114876 0.000257 1.04629 0.0 0.107494 0.110064 -0.000144 1.046594 0.0
|
| 60 |
+
H H14 1 0.09818052 0.17259931 0.21604192 1 0.046469 -0.000257 0.10295 0.000293 0.981221 0.0 0.110904 0.000101 1.046306 0.0 0.113895 0.000258 1.045863 0.0 0.106657 0.109059 -0.000142 1.046218 0.0
|
| 61 |
+
H H15 1 0.57433009 0.94677543 0.23852113 1 0.075736 -5.1e-05 0.093428 0.00029 0.950036 0.001 0.100201 -0.00124 1.019867 0.0 0.103099 -0.000792 1.015748 0.0 0.129323 0.098241 -0.001615 1.022722 0.0
|
| 62 |
+
H H16 1 0.70853009 0.33593404 0.76143764 1 0.075655 -7.2e-05 0.092282 0.00029 0.952128 0.001 0.099179 -0.001243 1.0222 0.0 0.102081 -0.000793 1.018018 0.0 0.128555 0.097235 -0.001619 1.025064 0.0
|
| 63 |
+
H H17 1 0.32690930 0.84386527 0.02229248 1 0.01879 -0.000394 0.111913 -0.000231 0.935282 0.0 0.121082 -0.000725 0.995449 0.0 0.124526 -0.000565 0.994274 0.0 0.111936 0.118575 -0.000873 0.996297 0.0
|
| 64 |
+
H H18 1 0.82164330 0.30480201 0.97784408 1 0.07152 -0.000373 0.111655 -0.000228 0.937032 0.0 0.120789 -0.000725 0.996993 0.0 0.124242 -0.000564 0.995798 0.0 0.111493 0.118278 -0.000873 0.99782 0.0
|
| 65 |
+
H H19 1 0.01753162 0.72490816 0.89381478 1 0.064743 0.00011 0.099283 0.000639 0.964532 0.0 0.108438 0.000617 1.024016 0.0 0.111486 0.000689 1.02227 0.0 0.107128 0.105915 0.000511 1.025649 0.0
|
| 66 |
+
H H20 1 0.83112088 0.12395574 0.10635855 1 0.080826 0.000104 0.100296 0.000636 0.964345 0.0 0.109918 0.000619 1.023361 0.0 0.113011 0.000691 1.021556 0.0 0.107724 0.107338 0.000513 1.025082 0.0
|
| 67 |
+
H H21 1 0.84951480 0.67151443 0.02418781 1 0.031283 -0.000461 0.10898 -0.000369 0.971905 0.0 0.112147 -0.000942 1.041882 0.0 0.115722 -0.000736 1.040243 0.0 0.105991 0.109621 -0.00104 1.043 0.0
|
| 68 |
+
H H22 1 0.64756267 0.82554635 0.97595028 1 0.089514 -0.000417 0.108414 -0.000364 0.972693 0.0 0.111583 -0.000941 1.042806 0.0 0.115143 -0.000736 1.04117 0.0 0.105603 0.109058 -0.00104 1.043928 0.0
|
| 69 |
+
H H23 1 0.99379059 0.73361840 0.27203467 1 0.066677 -0.000609 0.078949 -0.00016 0.949062 0.0 0.083559 -0.000589 1.016859 0.0 0.086302 -0.000402 1.014683 0.0 0.118213 0.081364 -0.000766 1.018493 -0.001
|
| 70 |
+
H H24 1 0.46179509 0.72198032 0.72811537 1 0.071501 -0.000616 0.077868 -0.000164 0.949817 0.0 0.082419 -0.000592 1.01787 0.0 0.085128 -0.000404 1.015707 0.0 0.117447 0.08027 -0.000769 1.019451 -0.001
|
| 71 |
+
C C25 1 0.21691827 0.25078233 0.72194982 1 0.547944 -0.002441 0.139838 -0.001702 3.681988 -0.002 0.108307 -0.004311 3.94072 -0.003 0.114713 -0.00366 3.957266 -0.003 0.054552 0.103457 -0.00513 3.931047 -0.004
|
| 72 |
+
C C26 1 0.52861918 0.49468815 0.27785966 1 0.543209 -0.002404 0.139992 -0.001679 3.681124 -0.002 0.108213 -0.004307 3.940246 -0.003 0.114634 -0.003653 3.956714 -0.003 0.052997 0.103344 -0.005131 3.9306 -0.004
|
| 73 |
+
C C27 1 0.29812469 0.21840427 0.82944298 1 0.037379 -0.001757 -0.094445 -0.001222 3.691909 -0.001 -0.110364 -0.003028 3.945225 -0.002 -0.115527 -0.001073 3.965789 -0.001 -0.07281 -0.107777 -0.006568 3.932259 -0.005
|
| 74 |
+
C C28 1 0.38871922 0.46846696 0.17043660 1 0.00547 -0.001798 -0.098496 -0.001259 3.691787 -0.001 -0.114704 -0.003044 3.945399 -0.002 -0.11985 -0.001096 3.966051 -0.001 -0.073777 -0.11211 -0.006575 3.932378 -0.005
|
| 75 |
+
C C29 1 0.20447341 0.08457003 0.85271044 1 0.034898 -0.001417 0.003166 -0.000948 3.703621 -0.001 -0.012989 -0.002949 3.95049 -0.002 -0.010749 -0.002543 3.969082 -0.002 -0.061821 -0.014616 -0.003931 3.938794 -0.003
|
| 76 |
+
C C30 1 0.23163551 0.35158754 0.14723088 1 0.049829 -0.00138 0.004019 -0.000914 3.703153 -0.001 -0.012103 -0.002939 3.949779 -0.002 -0.00981 -0.002532 3.968393 -0.002 -0.060421 -0.013704 -0.00392 3.938037 -0.003
|
| 77 |
+
C C31 1 0.03317280 0.98752718 0.76790315 1 0.045025 -0.001502 -0.126055 -0.000867 3.688916 -0.001 -0.147881 -0.002316 3.932797 -0.002 -0.152714 -0.000747 3.953407 -0.001 -0.08088 -0.144829 -0.00439 3.919054 -0.003
|
| 78 |
+
C C32 1 0.21943953 0.26502318 0.23198692 1 0.032585 -0.001539 -0.122204 -0.000901 3.684748 -0.001 -0.143567 -0.002319 3.928871 -0.002 -0.14843 -0.00074 3.949409 -0.001 -0.078679 -0.14052 -0.004398 3.915125 -0.003
|
| 79 |
+
C C33 1 0.96133614 0.02706556 0.66130588 1 0.459867 -0.001739 0.136451 -0.000651 3.736141 -0.001 0.141657 -0.003975 3.973971 -0.003 0.144462 -0.002749 3.992845 -0.002 0.124972 0.138831 -0.00574 3.962271 -0.004
|
| 80 |
+
C C34 1 0.36560625 0.29975524 0.33853936 1 0.496061 -0.001696 0.133819 -0.000618 3.737674 -0.001 0.137062 -0.003969 3.976265 -0.003 0.140014 -0.002755 3.994991 -0.002 0.122661 0.134233 -0.005734 3.964551 -0.004
|
| 81 |
+
C C35 1 0.78059972 0.93255628 0.56732985 1 1.156822 -0.008537 0.424525 -0.006589 3.791119 -0.006 0.380139 -0.014426 4.069656 -0.012 0.404613 -0.00944 4.077076 -0.008 0.258372 0.362542 -0.020756 4.065774 -0.016
|
| 82 |
+
C C36 1 0.36515493 0.21309681 0.43259782 1 1.141701 -0.00856 0.418101 -0.006609 3.796841 -0.006 0.376894 -0.014433 4.071671 -0.012 0.401193 -0.009449 4.079218 -0.008 0.255371 0.359354 -0.020759 4.06776 -0.016
|
| 83 |
+
C C37 1 0.49577770 0.91018453 0.28918105 1 0.66006 -0.02745 0.05276 -0.022519 3.622579 -0.019 0.000846 -0.032947 3.894613 -0.025 0.015267 -0.024297 3.898934 -0.019 0.069027 -0.011874 -0.043182 3.89489 -0.031
|
| 84 |
+
C C38 1 0.62125675 0.20672598 0.71083888 1 0.646918 -0.027472 0.054487 -0.022545 3.623927 -0.019 0.002496 -0.032941 3.896426 -0.025 0.016729 -0.024294 3.901053 -0.019 0.069677 -0.010227 -0.043155 3.896756 -0.031
|
| 85 |
+
C C39 1 0.31954564 0.84676504 0.21293861 1 0.492564 0.001468 0.204142 0.002861 3.78725 0.002 0.207527 -0.003598 4.028376 -0.002 0.21219 -0.001429 4.047342 -0.001 0.119057 0.204698 -0.005801 4.015783 -0.003
|
| 86 |
+
C C40 1 0.63407455 0.10679355 0.78714632 1 0.504702 0.001525 0.204409 0.002929 3.787487 0.002 0.206982 -0.003602 4.029994 -0.002 0.211756 -0.001424 4.048795 -0.001 0.117511 0.204081 -0.005809 4.017466 -0.003
|
| 87 |
+
C C41 1 0.24826576 0.81743070 0.07345865 1 0.043787 -0.006756 -0.127033 -0.005259 3.689702 -0.004 -0.149775 -0.006306 3.940132 -0.004 -0.15494 -0.004388 3.958527 -0.003 -0.07195 -0.14742 -0.009772 3.927927 -0.007
|
| 88 |
+
C C42 1 0.74409058 0.17500948 0.92666349 1 0.02369 -0.006857 -0.125985 -0.005329 3.688983 -0.004 -0.148361 -0.006299 3.939543 -0.004 -0.153538 -0.004404 3.957909 -0.003 -0.070694 -0.145958 -0.00976 3.927297 -0.007
|
| 89 |
+
C C43 1 0.07775786 0.75289046 0.00309516 1 0.01786 -0.000664 0.003817 -0.000266 3.713587 0.0 -0.015724 -0.004942 3.967198 -0.003 -0.011411 -0.003308 3.982851 -0.002 -0.068098 -0.018314 -0.006679 3.956972 -0.004
|
| 90 |
+
C C44 1 0.74988583 0.07487910 0.99705673 1 0.001423 -0.000566 0.00142 -0.000185 3.713083 0.0 -0.018402 -0.004956 3.966461 -0.003 -0.014123 -0.00331 3.982145 -0.002 -0.067964 -0.020964 -0.006698 3.956207 -0.004
|
| 91 |
+
C C45 1 0.98318630 0.72119217 0.07407167 1 0.076734 -0.007619 -0.114974 -0.00598 3.69816 -0.005 -0.130799 -0.009131 3.953394 -0.006 -0.135119 -0.0054 3.97077 -0.004 -0.084883 -0.128484 -0.012196 3.942344 -0.009
|
| 92 |
+
C C46 1 0.64734482 0.90933867 0.92607644 1 0.042984 -0.007741 -0.113635 -0.006053 3.699171 -0.005 -0.129638 -0.009125 3.95447 -0.006 -0.133955 -0.005391 3.9719 -0.004 -0.085061 -0.127303 -0.012165 3.943402 -0.009
|
| 93 |
+
C C47 1 0.06360868 0.75510323 0.21332015 1 0.515184 -0.002852 0.145005 -0.001705 3.693375 -0.001 0.11367 -0.006525 3.948091 -0.005 0.121448 -0.004896 3.963217 -0.004 0.054603 0.107985 -0.007354 3.938379 -0.005
|
| 94 |
+
C C48 1 0.54202134 0.85050542 0.78682212 1 0.510223 -0.002802 0.145659 -0.001657 3.693604 -0.001 0.114486 -0.006548 3.948428 -0.005 0.122284 -0.004924 3.963561 -0.004 0.054821 0.108762 -0.007385 3.938683 -0.005
|
| 95 |
+
N N49 1 0.05272410 0.15701173 0.63891779 1 -1.245582 -0.03949 -0.334592 -0.029528 3.241188 -0.019 -0.273625 -0.034619 3.505809 -0.021 -0.289769 -0.030425 3.521341 -0.017 -0.312157 -0.261487 -0.038752 3.495987 -0.025
|
| 96 |
+
N N50 1 0.51791773 0.41352673 0.36088975 1 -1.247768 -0.039471 -0.332405 -0.029502 3.236562 -0.019 -0.27071 -0.034568 3.500705 -0.021 -0.286842 -0.030374 3.516206 -0.017 -0.309968 -0.258617 -0.038696 3.490904 -0.025
|
| 97 |
+
N N51 1 0.72538880 0.99892674 0.48702332 1 -0.813616 -0.029481 -0.360971 -0.0205 3.19364 -0.009 -0.307453 -0.01366 3.493716 0.001 -0.335465 -0.01659 3.511473 -0.002 -0.241975 -0.287373 -0.013655 3.481266 0.002
|
| 98 |
+
N N52 1 0.51188318 0.23830667 0.51295282 1 -0.807418 -0.029394 -0.355066 -0.020433 3.195953 -0.009 -0.30219 -0.013627 3.494331 0.001 -0.330238 -0.016554 3.512479 -0.002 -0.239486 -0.282134 -0.013638 3.481784 0.002
|
| 99 |
+
N N53 1 0.55658171 0.92149103 0.41501331 1 -0.833426 -0.023612 -0.149587 -0.012994 3.249127 -0.006 -0.092685 -0.025733 3.532729 -0.016 -0.102345 -0.018265 3.548197 -0.009 -0.199195 -0.08538 -0.034582 3.522773 -0.023
|
| 100 |
+
N N54 1 0.50656103 0.14162227 0.58505370 1 -0.845762 -0.022815 -0.152362 -0.012981 3.2532 -0.006 -0.095393 -0.025749 3.537704 -0.016 -0.105018 -0.018297 3.553093 -0.009 -0.199514 -0.088103 -0.034592 3.527781 -0.023
|
| 101 |
+
N N55 1 0.22745485 0.81637295 0.28191228 1 -1.246821 -0.044914 -0.347576 -0.031866 3.242039 -0.02 -0.278705 -0.036645 3.504616 -0.02 -0.296359 -0.031042 3.519921 -0.015 -0.321096 -0.265801 -0.042695 3.494024 -0.026
|
| 102 |
+
N N56 1 0.53471654 0.94573370 0.71820182 1 -1.292846 -0.045003 -0.347817 -0.031904 3.242969 -0.02 -0.278855 -0.036626 3.505892 -0.02 -0.296435 -0.031022 3.520994 -0.015 -0.320576 -0.265934 -0.042676 3.495369 -0.026
|
| 103 |
+
N N57 1 0.68373131 0.78963258 0.56621423 1 -1.361018 -0.008577 -0.625626 -0.006243 3.187897 -0.006 -0.588723 -0.014473 3.42822 -0.013 -0.611154 -0.009661 3.427903 -0.009 -0.552574 -0.574438 -0.018737 3.430361 -0.016
|
| 104 |
+
N N58 1 0.22335892 0.11737237 0.43375179 1 -1.31005 -0.008509 -0.624893 -0.006213 3.187999 -0.006 -0.588713 -0.014434 3.428486 -0.013 -0.611117 -0.009629 3.428164 -0.009 -0.552254 -0.574474 -0.01869 3.430606 -0.016
|
| 105 |
+
N N59 1 0.74180154 0.27509551 0.36045162 1 -0.417497 -0.020187 -0.59677 -0.012984 2.849733 0.012 -0.565219 -0.032674 3.1947 0.003 -0.594727 -0.015717 3.197776 0.016 -0.312067 -0.542197 -0.047976 3.191851 -0.009
|
| 106 |
+
N N60 1 0.91466566 0.38136897 0.63949295 1 -0.416632 -0.020227 -0.598996 -0.013049 2.853189 0.012 -0.56721 -0.032712 3.197505 0.003 -0.596721 -0.015753 3.200575 0.016 -0.31331 -0.544344 -0.048037 3.195055 -0.009
|
| 107 |
+
N N61 1 0.65430546 0.23378987 0.24033619 1 -0.370861 -0.007677 0.397148 0.0022 4.204865 -0.001 0.432943 -0.01503 4.48416 -0.017 0.448625 -0.007143 4.518738 -0.01 0.091977 0.421999 -0.020669 4.458567 -0.021
|
| 108 |
+
N N62 1 0.99348841 0.41403119 0.75961337 1 -0.399454 -0.007757 0.398309 0.002221 4.207095 -0.001 0.434196 -0.014993 4.486094 -0.017 0.449913 -0.007112 4.52061 -0.01 0.093255 0.423204 -0.020631 4.460491 -0.021
|
| 109 |
+
N N63 1 0.56762707 0.19438497 0.12508159 1 -0.018322 -0.116341 -0.389312 -0.090412 2.382404 -0.089 -0.388824 -0.091076 2.602703 -0.082 -0.401043 -0.087979 2.618201 -0.081 -0.185798 -0.377328 -0.097751 2.590251 -0.087
|
| 110 |
+
N N64 1 0.06933887 0.44265382 0.87488310 1 0.008654 -0.116246 -0.38912 -0.090385 2.382109 -0.089 -0.388637 -0.091054 2.602365 -0.082 -0.400866 -0.087966 2.617823 -0.081 -0.185765 -0.377105 -0.097717 2.589925 -0.087
|
| 111 |
+
N N65 1 0.89655325 0.06197919 0.30402814 1 -0.356108 -0.005535 -0.596947 -0.001032 2.739189 0.011 -0.569917 -0.012357 3.041619 0.006 -0.594025 -0.002042 3.047015 0.013 -0.304098 -0.552394 -0.022718 3.038114 -0.003
|
| 112 |
+
N N66 1 0.75792970 0.59250174 0.69589907 1 -0.361755 -0.00554 -0.593039 -0.000992 2.738795 0.011 -0.565753 -0.012326 3.041379 0.006 -0.589763 -0.002026 3.046621 0.013 -0.301435 -0.548273 -0.022667 3.037927 -0.003
|
| 113 |
+
N N67 1 0.81287604 0.91784144 0.25158847 1 -0.439333 -0.007218 0.385829 -0.001122 4.23334 -0.003 0.421278 -0.010731 4.517347 -0.012 0.436615 -0.006609 4.549747 -0.008 0.07838 0.41121 -0.013297 4.493428 -0.014
|
| 114 |
+
N N68 1 0.66626292 0.56133865 0.74836848 1 -0.416191 -0.007129 0.384037 -0.001121 4.234604 -0.003 0.41864 -0.01075 4.520221 -0.012 0.433976 -0.006616 4.552583 -0.008 0.077314 0.408584 -0.013319 4.496313 -0.014
|
| 115 |
+
N N69 1 0.73116541 0.77826628 0.19870241 1 -0.021077 -0.068547 -0.404413 -0.05306 2.404379 -0.052 -0.400408 -0.051363 2.63258 -0.046 -0.412184 -0.0502 2.644586 -0.046 -0.193685 -0.391356 -0.057618 2.622895 -0.051
|
| 116 |
+
N N70 1 0.57960317 0.53259706 0.80129040 1 -0.03774 -0.068598 -0.405878 -0.053062 2.407189 -0.052 -0.401372 -0.051333 2.635649 -0.046 -0.413156 -0.050176 2.64764 -0.046 -0.195408 -0.392255 -0.057592 2.625873 -0.051
|
| 117 |
+
N N71 1 0.30616806 0.62337395 0.45828603 1 -0.283612 -0.044074 -0.52209 -0.033244 2.712659 -0.016 -0.500331 -0.047059 3.015399 -0.021 -0.524224 -0.037261 3.022742 -0.014 -0.27124 -0.48071 -0.057737 3.008503 -0.03
|
| 118 |
+
N N72 1 0.16512301 0.84790686 0.54192323 1 -0.266858 -0.044299 -0.524537 -0.033376 2.709186 -0.016 -0.502654 -0.047194 3.012116 -0.021 -0.526524 -0.037374 3.019324 -0.014 -0.273281 -0.483037 -0.057873 3.005259 -0.03
|
| 119 |
+
N N73 1 0.22263751 0.51279331 0.48027142 1 -0.359688 -0.024167 0.414239 -0.013697 4.221995 -0.017 0.453496 -0.027407 4.488606 -0.031 0.47032 -0.02176 4.521606 -0.026 0.106161 0.441606 -0.032468 4.464096 -0.036
|
| 120 |
+
N N74 1 0.03248408 0.74235232 0.51976980 1 -0.375249 -0.024234 0.416421 -0.013689 4.219206 -0.017 0.455383 -0.027385 4.486068 -0.031 0.472268 -0.021739 4.518967 -0.026 0.107396 0.443458 -0.032443 4.461624 -0.036
|
| 121 |
+
N N75 1 0.14446154 0.40210751 0.50268528 1 -0.16777 -0.080896 -0.436521 -0.062807 2.68646 -0.045 -0.418322 -0.069157 2.978612 -0.043 -0.434911 -0.060464 2.983806 -0.036 -0.220484 -0.404293 -0.07986 2.974711 -0.052
|
| 122 |
+
N N76 1 0.89931297 0.64172243 0.49718609 1 -0.170764 -0.080929 -0.436269 -0.062749 2.688065 -0.045 -0.418298 -0.069122 2.980679 -0.043 -0.434883 -0.060443 2.985847 -0.036 -0.21995 -0.404279 -0.07983 2.976791 -0.052
|
qmof_database/relaxed_structures/qmof-a36f9a4.cif
ADDED
|
@@ -0,0 +1,93 @@
|
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|
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|
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|
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|
|
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|
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|
|
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|
|
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|
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|
|
|
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|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Cu2H7C9Br2N3
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.70504115
|
| 5 |
+
_cell_length_b 8.31782983
|
| 6 |
+
_cell_length_c 8.54315607
|
| 7 |
+
_cell_angle_alpha 73.26450970
|
| 8 |
+
_cell_angle_beta 73.15611110
|
| 9 |
+
_cell_angle_gamma 74.24461306
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Cu2H7C9Br2N3
|
| 12 |
+
_chemical_formula_sum 'Cu4 H14 C18 Br4 N6'
|
| 13 |
+
_cell_volume 554.90268327
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
Cu Cu0 1 0.64108435 0.21868625 0.71510957 1 0 0.399843 0 2.01313 0 0 0.295319 0 2.508246 0 0 0.289221 0 2.468597 0 0 0.397499 0.30271 0 2.531168 0
|
| 49 |
+
Cu Cu1 1 0.35889824 0.78131671 0.28487246 1 0 0.399744 0 2.013153 0 0 0.2952 0 2.508283 0 0 0.2891 0 2.468622 0 0 0.397458 0.302609 0 2.53121 0
|
| 50 |
+
Cu Cu2 1 0.38329283 0.58262569 0.91382617 1 0 0.375389 0 1.985221 0 0 0.274918 0 2.479044 0 0 0.289585 0 2.421675 0 0 0.31361 0.26891 0 2.514984 0
|
| 51 |
+
Cu Cu3 1 0.61669163 0.41738476 0.08617253 1 0 0.37534 0 1.985423 0 0 0.274925 0 2.479265 0 0 0.289606 0 2.421892 0 0 0.313597 0.268947 0 2.515147 0
|
| 52 |
+
H H4 1 0.46488657 0.90483305 0.90739876 1 0 0.064436 0 0.947438 0 0 0.064736 0 1.027651 0 0 0.070578 0 1.019341 0 0 0.113118 0.060116 0 1.034094 0
|
| 53 |
+
H H5 1 0.53511743 0.09517551 0.09259393 1 0 0.064378 0 0.947553 0 0 0.064659 0 1.027786 0 0 0.070505 0 1.019467 0 0 0.113114 0.060039 0 1.034227 0
|
| 54 |
+
H H6 1 0.76252584 0.79013713 0.35990392 1 0 0.122969 0 0.964803 0 0 0.132115 0 1.024975 0 0 0.136751 0 1.023354 0 0 0.102545 0.12867 0 1.02654 0
|
| 55 |
+
H H7 1 0.23748585 0.20985276 0.64009894 1 0 0.122907 0 0.964889 0 0 0.132057 0 1.02506 0 0 0.136692 0 1.02344 0 0 0.102511 0.128613 0 1.026623 0
|
| 56 |
+
H H8 1 0.59021084 0.59189177 0.56912542 1 0 0.077871 0 0.950691 0 0 0.077105 0 1.036811 0 0 0.084129 0 1.025631 0 0 0.106241 0.071644 0 1.045197 0
|
| 57 |
+
H H9 1 0.40979722 0.40809817 0.43087958 1 0 0.077906 0 0.950815 0 0 0.07715 0 1.036908 0 0 0.084175 0 1.025728 0 0 0.106277 0.071689 0 1.045299 0
|
| 58 |
+
H H10 1 0.86988204 0.44966258 0.44903909 1 0 0.071437 0 0.947444 0 0 0.080641 0 1.013804 0 0 0.083106 0 1.01146 0 0 0.105868 0.078721 0 1.015692 0
|
| 59 |
+
H H11 1 0.13010707 0.55034117 0.55096215 1 0 0.071439 0 0.947524 0 0 0.080669 0 1.013841 0 0 0.083134 0 1.011499 0 0 0.105873 0.078741 0 1.015748 0
|
| 60 |
+
H H12 1 0.07491662 0.41932922 0.18101489 1 0 0.106667 0 0.982662 0 0 0.11329 0 1.049633 0 0 0.11691 0 1.048612 0 0 0.088222 0.110443 0 1.050924 0
|
| 61 |
+
H H13 1 0.92506517 0.58067446 0.81899302 1 0 0.106683 0 0.982674 0 0 0.113313 0 1.049614 0 0 0.116932 0 1.048597 0 0 0.088286 0.110468 0 1.050902 0
|
| 62 |
+
H H14 1 0.10977599 0.15975268 0.06855766 1 0 0.09661 0 0.953605 0 0 0.103284 0 1.021188 0 0 0.107042 0 1.017945 0 0 0.09314 0.100441 0 1.023671 0
|
| 63 |
+
H H15 1 0.89022670 0.84026339 0.93143611 1 0 0.096538 0 0.953661 0 0 0.103232 0 1.021231 0 0 0.10699 0 1.017988 0 0 0.093149 0.100391 0 1.023709 0
|
| 64 |
+
H H16 1 0.94388642 0.94004970 0.23280469 1 0 0.108142 0 0.979084 0 0 0.118769 0 1.039536 0 0 0.122262 0 1.03799 0 0 0.094423 0.116209 0 1.040841 0
|
| 65 |
+
H H17 1 0.05613824 0.05994846 0.76719527 1 0 0.108227 0 0.979174 0 0 0.118849 0 1.039609 0 0 0.122342 0 1.038063 0 0 0.094509 0.116286 0 1.04092 0
|
| 66 |
+
C C18 1 0.53556801 0.87811814 0.78608523 1 0 0.304133 0 3.674399 0 0 0.254121 0 3.935831 0 0 0.268908 0 3.944091 0 0 0.171526 0.244103 0 3.931561 0
|
| 67 |
+
C C19 1 0.46443881 0.12188769 0.21390846 1 0 0.304124 0 3.674612 0 0 0.25418 0 3.936085 0 0 0.268982 0 3.944327 0 0 0.171465 0.244162 0 3.931819 0
|
| 68 |
+
C C20 1 0.71407492 0.95780954 0.53127081 1 0 0.219296 0 3.717568 0 0 0.209671 0 3.956397 0 0 0.225355 0 3.970034 0 0 0.120429 0.19898 0 3.947699 0
|
| 69 |
+
C C21 1 0.28592409 0.04219275 0.46872574 1 0 0.219145 0 3.717674 0 0 0.209564 0 3.956631 0 0 0.225268 0 3.970244 0 0 0.120299 0.198874 0 3.947938 0
|
| 70 |
+
C C22 1 0.70091870 0.81570034 0.48338920 1 0 -0.185093 0 3.683697 0 0 -0.200502 0 3.930716 0 0 -0.21262 0 3.946924 0 0 -0.083033 -0.193459 0 3.92124 0
|
| 71 |
+
C C23 1 0.29908895 0.18429224 0.51661417 1 0 -0.185027 0 3.683806 0 0 -0.200405 0 3.930794 0 0 -0.212524 0 3.946995 0 0 -0.082972 -0.19336 0 3.921314 0
|
| 72 |
+
C C24 1 0.60442983 0.70613704 0.59732080 1 0 0.173079 0 3.66053 0 0 0.132421 0 3.925248 0 0 0.149762 0 3.930508 0 0 0.048419 0.120665 0 3.922888 0
|
| 73 |
+
C C25 1 0.39557432 0.29386194 0.40268330 1 0 0.172949 0 3.660526 0 0 0.132339 0 3.925282 0 0 0.149684 0 3.930543 0 0 0.048358 0.120581 0 3.922924 0
|
| 74 |
+
C C26 1 0.88785855 0.33924519 0.39643277 1 0 0.127564 0 3.711479 0 0 0.096413 0 3.967223 0 0 0.103016 0 3.98143 0 0 0.035269 0.092106 0 3.958294 0
|
| 75 |
+
C C27 1 0.11213851 0.66074455 0.60358343 1 0 0.127516 0 3.711443 0 0 0.096344 0 3.96719 0 0 0.102939 0 3.981395 0 0 0.035161 0.092043 0 3.958251 0
|
| 76 |
+
C C28 1 0.00279001 0.32108249 0.24713994 1 0 -0.098706 0 3.698775 0 0 -0.112724 0 3.948322 0 0 -0.116394 0 3.965359 0 0 -0.08816 -0.111323 0 3.938242 0
|
| 77 |
+
C C29 1 0.99720865 0.67891245 0.75287237 1 0 -0.098708 0 3.698896 0 0 -0.112719 0 3.948449 0 0 -0.116387 0 3.965484 0 0 -0.088141 -0.111318 0 3.938364 0
|
| 78 |
+
C C30 1 0.02125416 0.17747477 0.18509285 1 0 0.000318 0 3.718347 0 0 -0.021906 0 3.979313 0 0 -0.015914 0 3.990461 0 0 -0.078363 -0.026048 0 3.972709 0
|
| 79 |
+
C C31 1 0.97874237 0.82253525 0.81490270 1 0 0.000407 0 3.71831 0 0 -0.021852 0 3.979302 0 0 -0.015856 0 3.990446 0 0 -0.0784 -0.025988 0 3.972683 0
|
| 80 |
+
C C32 1 0.92646903 0.05605486 0.27610121 1 0 -0.122126 0 3.689753 0 0 -0.144879 0 3.942152 0 0 -0.147944 0 3.957926 0 0 -0.083193 -0.143463 0 3.932453 0
|
| 81 |
+
C C33 1 0.07354090 0.94394501 0.72390349 1 0 -0.122289 0 3.689709 0 0 -0.144924 0 3.942186 0 0 -0.147988 0 3.957972 0 0 -0.083258 -0.143503 0 3.932481 0
|
| 82 |
+
C C34 1 0.81393450 0.08234602 0.42534799 1 0 0.151206 0 3.753491 0 0 0.1508 0 3.992748 0 0 0.153089 0 4.011756 0 0 0.102009 0.149167 0 3.980514 0
|
| 83 |
+
C C35 1 0.18607048 0.91765572 0.57465177 1 0 0.151414 0 3.753271 0 0 0.150677 0 3.992989 0 0 0.152933 0 4.012036 0 0 0.101948 0.149044 0 3.980755 0
|
| 84 |
+
Br Br36 1 0.79981409 0.30609019 0.85788679 1 0 -0.497913 0 1.442861 0 0 -0.421156 0 1.851126 0 0 -0.444531 0 1.815607 0 0 -0.246084 -0.4041 0 1.873344 0
|
| 85 |
+
Br Br37 1 0.20016622 0.69390091 0.14212304 1 0 -0.49786 0 1.443006 0 0 -0.421095 0 1.851317 0 0 -0.444465 0 1.815781 0 0 -0.246052 -0.404035 0 1.873552 0
|
| 86 |
+
Br Br38 1 0.36024912 0.33918644 0.83657463 1 0 -0.490752 0 1.460258 0 0 -0.409922 0 1.875315 0 0 -0.434711 0 1.839634 0 0 -0.236852 -0.39193 0 1.897656 0
|
| 87 |
+
Br Br39 1 0.63974440 0.66080614 0.16342196 1 0 -0.490704 0 1.460304 0 0 -0.409879 0 1.875381 0 0 -0.434674 0 1.839701 0 0 -0.236838 -0.391894 0 1.897725 0
|
| 88 |
+
N N40 1 0.52068718 0.73708751 0.74993022 1 0 -0.330515 0 3.372521 0 0 -0.249639 0 3.664345 0 0 -0.265714 0 3.66817 0 0 -0.368888 -0.240722 0 3.66271 0
|
| 89 |
+
N N41 1 0.47932004 0.26290763 0.25007272 1 0 -0.330373 0 3.37251 0 0 -0.249656 0 3.664427 0 0 -0.265751 0 3.668287 0 0 -0.36885 -0.240739 0 3.662794 0
|
| 90 |
+
N N42 1 0.63044354 0.98692423 0.68594929 1 0 -0.35441 0 3.291201 0 0 -0.287043 0 3.581143 0 0 -0.298643 0 3.58482 0 0 -0.35018 -0.280259 0 3.578751 0
|
| 91 |
+
N N43 1 0.36956414 0.01307649 0.31404528 1 0 -0.354272 0 3.291163 0 0 -0.286886 0 3.58105 0 0 -0.298485 0 3.58472 0 0 -0.350008 -0.280106 0 3.578672 0
|
| 92 |
+
N N44 1 0.79228271 0.22534114 0.48343640 1 0 -0.319459 0 3.328269 0 0 -0.255838 0 3.620997 0 0 -0.263264 0 3.62828 0 0 -0.357574 -0.251615 0 3.615938 0
|
| 93 |
+
N N45 1 0.20770316 0.77466798 0.51656220 1 0 -0.319472 0 3.327798 0 0 -0.255735 0 3.620587 0 0 -0.263134 0 3.627854 0 0 -0.357477 -0.251513 0 3.615541 0
|
qmof_database/relaxed_structures/qmof-a3e1988.cif
ADDED
|
@@ -0,0 +1,117 @@
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|
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|
|
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|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CuH14(C8O3)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 5.73143432
|
| 5 |
+
_cell_length_b 9.19417676
|
| 6 |
+
_cell_length_c 15.29186294
|
| 7 |
+
_cell_angle_alpha 104.68790233
|
| 8 |
+
_cell_angle_beta 100.84297146
|
| 9 |
+
_cell_angle_gamma 89.98902220
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CuH14(C8O3)2
|
| 12 |
+
_chemical_formula_sum 'Cu2 H28 C32 O12'
|
| 13 |
+
_cell_volume 764.60992609
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_ddec_charge
|
| 28 |
+
_atom_site_hle17_ddec_spin_density
|
| 29 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 30 |
+
_atom_site_hle17_magmom
|
| 31 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 32 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 34 |
+
_atom_site_hse06_10hf_magmom
|
| 35 |
+
_atom_site_hse06_ddec_charge
|
| 36 |
+
_atom_site_hse06_ddec_spin_density
|
| 37 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 38 |
+
_atom_site_hse06_magmom
|
| 39 |
+
_atom_site_pbe_cm5_charge
|
| 40 |
+
_atom_site_pbe_ddec_charge
|
| 41 |
+
_atom_site_pbe_ddec_spin_density
|
| 42 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 43 |
+
_atom_site_pbe_magmom
|
| 44 |
+
Cu Cu0 1 0.63112881 0.17658486 0.48333377 1 0.98204 -0.717345 1.71902 -0.527 0.991766 -0.81958 2.100511 -0.666 1.076814 -0.896503 2.042454 -0.757 0.722671 0.925663 -0.741359 2.155794 -0.586
|
| 45 |
+
Cu Cu1 1 0.14706333 0.82291695 0.51665072 1 0.981524 0.716591 1.718142 0.526 0.99214 0.819473 2.098886 0.666 1.076864 0.896521 2.041381 0.757 0.722795 0.925992 0.741148 2.154255 0.586
|
| 46 |
+
H H2 1 0.24468881 0.20112251 0.24620733 1 0.101399 8.6e-05 0.94755 0.0 0.112517 4.8e-05 1.007075 0.0 0.115215 3.6e-05 1.006475 0.0 0.103857 0.110348 6.3e-05 1.008028 0.0
|
| 47 |
+
H H3 1 0.99741900 0.79902892 0.75354914 1 0.100517 -9.2e-05 0.948411 0.0 0.111176 -5e-05 1.008708 0.0 0.113905 -3.7e-05 1.00803 0.0 0.103655 0.109031 -6.5e-05 1.009662 0.0
|
| 48 |
+
H H4 1 0.75122795 0.56461608 0.27184419 1 0.099577 8e-05 0.964342 0.0 0.108942 0.000104 1.028157 0.0 0.112307 6.7e-05 1.026405 0.0 0.099236 0.106373 0.000167 1.029717 0.0
|
| 49 |
+
H H5 1 0.47840874 0.43551497 0.72854933 1 0.099669 -8.1e-05 0.963309 0.0 0.109159 -0.000103 1.027042 0.0 0.112543 -6.6e-05 1.025245 0.0 0.09929 0.106585 -0.000165 1.02859 0.0
|
| 50 |
+
H H6 1 0.45903030 0.93946720 0.79706097 1 0.093298 -5e-05 0.969044 0.0 0.101951 -4e-06 1.030777 0.0 0.104148 -4e-06 1.030873 0.0 0.098029 0.100208 -3e-06 1.031207 0.0
|
| 51 |
+
H H7 1 0.66101680 0.06036447 0.20219305 1 0.093335 4.5e-05 0.969278 0.0 0.101716 2e-06 1.031242 0.0 0.103908 4e-06 1.031343 0.0 0.097937 0.099982 0.0 1.031658 0.0
|
| 52 |
+
H H8 1 0.39083393 0.30906871 0.00332310 1 0.08309 -3.3e-05 0.967651 0.0 0.094654 -2.7e-05 1.029784 0.0 0.09718 -1.6e-05 1.029335 0.0 0.097722 0.092822 -4.3e-05 1.030187 0.0
|
| 53 |
+
H H9 1 0.38714557 0.69198678 0.99681042 1 0.08341 0.0 0.968283 0.0 0.094794 1.5e-05 1.030425 0.0 0.097349 1e-05 1.029912 0.0 0.097681 0.092963 2.4e-05 1.030823 0.0
|
| 54 |
+
H H10 1 0.59298063 0.99867419 0.66500431 1 0.111035 9.3e-05 0.942651 0.0 0.118542 -6.9e-05 1.007098 0.0 0.121342 -6.3e-05 1.005235 0.0 0.105302 0.116812 -6.9e-05 1.008077 0.0
|
| 55 |
+
H H11 1 0.92591592 0.00086926 0.33459775 1 0.110905 -9.6e-05 0.943826 0.0 0.118321 7e-05 1.008337 0.0 0.121194 6.4e-05 1.006426 0.0 0.105045 0.116566 7e-05 1.009333 0.0
|
| 56 |
+
H H12 1 0.07080511 0.35373826 0.85095360 1 0.086431 0.000173 0.97518 0.0 0.094486 4e-06 1.042528 0.0 0.096402 2e-06 1.043446 0.0 0.09497 0.092955 1e-05 1.042312 0.0
|
| 57 |
+
H H13 1 0.21897515 0.64587335 0.14930112 1 0.086485 -0.000171 0.975594 0.0 0.094636 -5e-06 1.042895 0.0 0.096607 -2e-06 1.04377 0.0 0.094965 0.093068 -1.2e-05 1.042715 0.0
|
| 58 |
+
H H14 1 0.68294877 0.51434528 0.10197776 1 0.082188 -1.5e-05 0.969408 0.0 0.093326 2e-06 1.030147 0.0 0.09568 0.0 1.030226 0.0 0.095523 0.09148 5e-06 1.030472 0.0
|
| 59 |
+
H H15 1 0.57996993 0.48627232 0.89846214 1 0.082834 1.3e-05 0.968185 0.0 0.093677 -2e-06 1.02922 0.0 0.096095 -0.0 1.02921 0.0 0.095758 0.091844 -4e-06 1.029535 0.0
|
| 60 |
+
H H16 1 0.62921150 0.08804236 0.95749465 1 0.079849 0.000219 0.969732 0.0 0.09056 -2.2e-05 1.033114 0.0 0.092982 -1e-05 1.032556 0.0 0.095934 0.088797 -3.5e-05 1.033584 0.0
|
| 61 |
+
H H17 1 0.67247233 0.91206543 0.04186682 1 0.079213 -0.000253 0.970164 0.0 0.090051 1e-05 1.033485 0.0 0.092498 4e-06 1.032878 0.0 0.095449 0.088247 1.8e-05 1.033993 0.0
|
| 62 |
+
H H18 1 0.17355834 0.15268950 0.07696688 1 0.085809 1.6e-05 0.956064 0.0 0.098124 9e-06 1.013068 0.0 0.100818 6e-06 1.012661 0.0 0.099719 0.096093 1.2e-05 1.013659 0.0
|
| 63 |
+
H H19 1 0.09612862 0.84821478 0.92284315 1 0.085418 -2.3e-05 0.955574 0.0 0.097744 -1.4e-05 1.012643 0.0 0.100376 -9e-06 1.012316 0.0 0.099414 0.095763 -1.9e-05 1.01316 0.0
|
| 64 |
+
H H20 1 0.93280785 0.29568614 0.98420864 1 0.082127 -2.5e-05 0.971519 0.0 0.092311 1.4e-05 1.03362 0.0 0.094542 7e-06 1.033505 0.0 0.096579 0.090763 1.7e-05 1.033725 0.0
|
| 65 |
+
H H21 1 0.94912483 0.70422544 0.01569392 1 0.081825 1.1e-05 0.972017 0.0 0.09199 -1.7e-05 1.034107 0.0 0.094218 -9e-06 1.033985 0.0 0.096155 0.090428 -2.1e-05 1.034223 0.0
|
| 66 |
+
H H22 1 0.60670765 0.53551660 0.40677983 1 0.074614 0.00015 0.914677 0.0 0.083452 8e-05 0.97654 0.0 0.08612 5.4e-05 0.974109 0.0 0.113369 0.081356 8.6e-05 0.978597 0.0
|
| 67 |
+
H H23 1 0.19860971 0.46441543 0.59337747 1 0.074975 -0.000153 0.914985 0.0 0.083506 -8.2e-05 0.976077 0.0 0.086142 -5.5e-05 0.97368 0.0 0.113703 0.081438 -8.8e-05 0.97813 0.0
|
| 68 |
+
H H24 1 0.07404941 0.29623151 0.69257397 1 0.073063 -0.000209 0.924453 0.0 0.082993 -0.000152 0.9832 0.0 0.084275 -0.00014 0.982282 0.0 0.11818 0.081903 -0.000116 0.984424 0.0
|
| 69 |
+
H H25 1 0.38028992 0.70352914 0.30758399 1 0.073671 0.000215 0.922709 0.0 0.083563 0.000155 0.981151 0.0 0.084841 0.000143 0.980233 0.0 0.118389 0.082463 0.000117 0.982359 0.0
|
| 70 |
+
H H26 1 0.90161185 0.36965026 0.40075109 1 0.390569 7.9e-05 0.903462 0.0 0.366591 2.1e-05 0.971735 0.0 0.379113 2.1e-05 0.956446 0.0 0.296737 0.35763 2e-05 0.981804 0.0
|
| 71 |
+
H H27 1 0.49971958 0.63006936 0.59937613 1 0.391231 -8e-05 0.902639 0.0 0.366879 -2.2e-05 0.971564 0.0 0.379483 -2.2e-05 0.956067 0.0 0.296899 0.357858 -2.1e-05 0.981689 0.0
|
| 72 |
+
H H28 1 0.76292923 0.39687941 0.62444366 1 0.387783 0.000671 0.918421 0.002 0.354914 0.000231 1.002808 0.001 0.367449 0.00024 0.985196 0.001 0.297326 0.345983 -1e-05 1.012618 0.001
|
| 73 |
+
H H29 1 0.13824915 0.60295125 0.37577017 1 0.388538 -0.000681 0.918147 -0.002 0.355584 -0.00024 1.002254 -0.001 0.368126 -0.000246 0.98463 -0.001 0.297354 0.346681 -1e-06 1.01257 -0.001
|
| 74 |
+
C C30 1 0.55633681 0.41483007 0.37478068 1 0.06686 -0.0012 3.680836 -0.002 0.040532 -0.000598 3.93406 -0.001 0.042913 -0.000351 3.939925 -0.001 -0.001454 0.038735 -0.000753 3.929589 -0.001
|
| 75 |
+
C C31 1 0.18044124 0.58512817 0.62532786 1 0.063576 0.001181 3.686843 0.002 0.039826 0.000589 3.935404 0.001 0.042237 0.000346 3.941339 0.001 -0.002159 0.037937 0.000739 3.930952 0.001
|
| 76 |
+
C C32 1 0.33803016 0.38115389 0.41190652 1 0.654879 0.004575 3.789801 0.007 0.602302 0.000389 4.101894 0.002 0.638267 0.000549 4.094095 0.002 0.226658 0.577401 0.000377 4.106425 0.003
|
| 77 |
+
C C33 1 0.92482562 0.61886718 0.58816953 1 0.653198 -0.004581 3.795617 -0.007 0.601292 -0.00041 4.105497 -0.002 0.637188 -0.000562 4.097787 -0.002 0.226308 0.576429 -0.000404 4.109948 -0.003
|
| 78 |
+
C C34 1 0.50236821 0.38685830 0.27069820 1 0.036854 1.9e-05 3.742254 0.0 0.050354 0.000119 3.983787 0.0 0.048353 0.000141 4.008185 0.0 -0.019179 0.051535 3.2e-05 3.967318 0.0
|
| 79 |
+
C C35 1 0.23063148 0.61326327 0.72939151 1 0.03786 0.000269 3.741959 0.0 0.050197 -6.3e-05 3.983767 0.0 0.048202 -0.000119 4.008146 0.0 -0.018865 0.051399 6.4e-05 3.967317 0.0
|
| 80 |
+
C C36 1 0.98443788 0.07911976 0.60047254 1 0.623644 -0.000838 3.817216 -0.002 0.583177 -0.001403 4.123728 -0.003 0.621207 -0.00148 4.11787 -0.003 0.211557 0.557043 -0.001203 4.125845 -0.003
|
| 81 |
+
C C37 1 0.38314476 0.92071047 0.39976564 1 0.62123 0.000848 3.820061 0.003 0.58111 0.001377 4.125585 0.003 0.619145 0.001468 4.119791 0.003 0.210598 0.554969 0.001183 4.127699 0.003
|
| 82 |
+
C C38 1 0.91656491 0.21751439 0.66852348 1 0.080304 0.007271 3.63212 0.009 0.0581 0.00305 3.871079 0.005 0.061952 0.001934 3.877015 0.003 0.007477 0.054719 0.003872 3.867695 0.006
|
| 83 |
+
C C39 1 0.24693742 0.78233744 0.33162175 1 0.080992 -0.00738 3.627426 -0.009 0.059207 -0.003099 3.864502 -0.005 0.063111 -0.001958 3.870328 -0.003 0.007566 0.055845 -0.003927 3.861101 -0.006
|
| 84 |
+
C C40 1 0.34073607 0.27064092 0.21507563 1 -0.097479 -0.000899 3.728776 -0.001 -0.117568 -0.000211 3.972501 0.0 -0.118673 -0.000123 3.992538 0.0 -0.087202 -0.116685 -0.000344 3.959174 0.0
|
| 85 |
+
C C41 1 0.12479176 0.72969935 0.78484397 1 -0.095545 0.000991 3.726199 0.001 -0.115496 0.000213 3.97053 0.0 -0.116614 0.000121 3.990534 0.0 -0.087061 -0.114641 0.000362 3.957208 0.0
|
| 86 |
+
C C42 1 0.62448120 0.47410040 0.22911097 1 -0.113877 -0.00058 3.736942 -0.001 -0.133599 -0.000162 3.983889 0.0 -0.135526 -0.000103 4.004434 0.0 -0.093887 -0.132087 -0.000262 3.970244 0.0
|
| 87 |
+
C C43 1 0.39432747 0.52612744 0.77114242 1 -0.113856 0.000539 3.737535 0.0 -0.133585 0.000159 3.984642 0.0 -0.135534 0.000103 4.005225 0.0 -0.093856 -0.13205 0.000251 3.970956 0.0
|
| 88 |
+
C C44 1 0.84174925 0.17942336 0.74977167 1 0.047113 -0.00263 3.744529 -0.002 0.062475 -9.1e-05 3.979712 0.0 0.061386 0.000432 4.003604 0.0 -0.017658 0.063344 -0.000758 3.963676 -0.001
|
| 89 |
+
C C45 1 0.09059421 0.82021351 0.25022991 1 0.047632 0.003086 3.743941 0.003 0.063886 0.00015 3.977489 0.0 0.062744 -0.000409 4.001501 0.0 -0.01666 0.06479 0.000862 3.961372 0.001
|
| 90 |
+
C C46 1 0.59414356 0.02952630 0.80939046 1 -0.058844 0.003955 3.757117 0.004 -0.068627 0.000681 4.003812 0.001 -0.070231 0.000724 4.02569 0.001 -0.089313 -0.067568 0.000693 3.989247 0.001
|
| 91 |
+
C C47 1 0.78363285 0.97013397 0.19008538 1 -0.0586 -0.00396 3.755012 -0.004 -0.068153 -0.000693 4.002041 -0.001 -0.069779 -0.000734 4.023998 -0.001 -0.089392 -0.067071 -0.000705 3.987421 -0.001
|
| 92 |
+
C C48 1 0.42269506 0.33063501 0.07817642 1 -0.08556 -0.000996 3.79298 -0.001 -0.098328 -0.00023 4.0353 0.0 -0.099971 -0.000137 4.056739 0.0 -0.095577 -0.097043 -0.000398 4.02048 0.0
|
| 93 |
+
C C49 1 0.34373036 0.67011489 0.92193268 1 -0.086986 0.00125 3.794635 0.001 -0.099768 0.000265 4.037226 0.0 -0.101434 0.00015 4.058687 0.0 -0.096216 -0.098457 0.000462 4.022393 0.0
|
| 94 |
+
C C50 1 0.66994767 0.06281234 0.73494869 1 -0.085465 -0.006137 3.688629 -0.006 -0.110624 -0.001886 3.940651 -0.002 -0.112146 -0.001406 3.960452 -0.001 -0.086484 -0.109392 -0.002531 3.926851 -0.002
|
| 95 |
+
C C51 1 0.93330875 0.93674784 0.26472022 1 -0.085372 0.006239 3.68874 0.006 -0.111064 0.001944 3.940702 0.002 -0.112665 0.001435 3.96052 0.002 -0.086272 -0.109816 0.002591 3.926935 0.002
|
| 96 |
+
C C52 1 0.93702505 0.26284445 0.83962352 1 -0.111618 -0.006057 3.746964 -0.006 -0.130472 -0.002082 3.990265 -0.002 -0.133521 -0.001516 4.013296 -0.002 -0.092787 -0.128288 -0.002749 3.974797 -0.003
|
| 97 |
+
C C53 1 0.09646088 0.73677196 0.16044250 1 -0.111958 0.005867 3.749642 0.005 -0.131542 0.002048 3.992949 0.002 -0.134632 0.001495 4.01598 0.002 -0.093196 -0.129308 0.002711 3.977467 0.003
|
| 98 |
+
C C54 1 0.58579698 0.44556866 0.13317224 1 -0.074989 0.000257 3.794958 0.0 -0.083767 6.5e-05 4.037506 0.0 -0.08595 7.1e-05 4.059247 0.0 -0.095499 -0.082156 9.2e-05 4.022845 0.0
|
| 99 |
+
C C55 1 0.45160975 0.55493399 0.86708710 1 -0.075286 -0.000193 3.794337 0.0 -0.083914 -5.2e-05 4.036946 0.0 -0.086149 -6.8e-05 4.058688 0.0 -0.095474 -0.082305 -7.6e-05 4.022273 0.0
|
| 100 |
+
C C56 1 0.68957262 0.11300511 0.89912471 1 -0.081559 -0.010247 3.792859 -0.009 -0.099391 -0.002344 4.043827 -0.002 -0.102562 -0.001559 4.067465 -0.002 -0.095665 -0.096896 -0.003356 4.027448 -0.003
|
| 101 |
+
C C57 1 0.79037230 0.88686477 0.10042141 1 -0.081693 0.010508 3.790867 0.01 -0.099796 0.002406 4.041949 0.002 -0.102978 0.001588 4.065583 0.002 -0.095343 -0.097266 0.003434 4.025587 0.003
|
| 102 |
+
C C58 1 0.30082196 0.24295222 0.11935133 1 -0.07814 0.000501 3.792019 0.001 -0.086544 6.9e-05 4.033826 0.0 -0.088858 6.6e-05 4.05485 0.0 -0.092868 -0.084885 0.0001 4.019577 0.0
|
| 103 |
+
C C59 1 0.18076994 0.75774367 0.88057598 1 -0.076633 -0.000533 3.791531 -0.001 -0.084947 -6.8e-05 4.033064 0.0 -0.087219 -6.7e-05 4.054164 0.0 -0.091588 -0.083297 -9.5e-05 4.01874 0.0
|
| 104 |
+
C C60 1 0.86019497 0.22982523 0.91424492 1 -0.086488 0.003789 3.808186 0.004 -0.096865 0.000759 4.056737 0.001 -0.09971 0.000773 4.080275 0.001 -0.098808 -0.094771 0.000764 4.040385 0.001
|
| 105 |
+
C C61 1 0.94583687 0.76993431 0.08560954 1 -0.085392 -0.003545 3.807156 -0.004 -0.095618 -0.000742 4.055743 -0.001 -0.098453 -0.000771 4.079293 -0.001 -0.098164 -0.09352 -0.00073 4.03938 -0.001
|
| 106 |
+
O O62 1 0.74408322 0.32562510 0.40432104 1 -0.594073 0.000973 2.167745 0.0 -0.556301 0.000282 2.421663 0.0 -0.573896 0.000503 2.401479 0.0 -0.407984 -0.54175 0.000122 2.434389 -0.001
|
| 107 |
+
O O63 1 0.33859947 0.67414069 0.59576777 1 -0.592957 -0.000954 2.169297 0.0 -0.555836 -0.000289 2.42272 0.0 -0.57342 -0.00051 2.40225 0.0 -0.407875 -0.541165 -0.000124 2.43553 0.001
|
| 108 |
+
O O64 1 0.34770572 0.29176818 0.46343380 1 -0.557765 -0.072471 2.047817 -0.096 -0.531382 -0.044757 2.323011 -0.065 -0.568517 -0.034488 2.312229 -0.053 -0.312906 -0.5049 -0.05097 2.330334 -0.071
|
| 109 |
+
O O65 1 0.88296748 0.70828912 0.53664714 1 -0.557476 0.072431 2.047784 0.096 -0.531783 0.044731 2.322605 0.065 -0.568828 0.034441 2.311887 0.053 -0.3129 -0.505283 0.050976 2.329913 0.071
|
| 110 |
+
O O66 1 0.14810967 0.44590117 0.38935978 1 -0.608949 -0.007664 2.076361 -0.01 -0.546867 -0.00437 2.301978 -0.006 -0.575476 -0.002658 2.292665 -0.004 -0.295218 -0.526666 -0.006835 2.307572 -0.009
|
| 111 |
+
O O67 1 0.75753878 0.55409208 0.61066828 1 -0.60745 0.007614 2.078993 0.01 -0.545902 0.004333 2.304226 0.006 -0.57454 0.00263 2.294989 0.004 -0.294769 -0.525575 0.006801 2.309562 0.009
|
| 112 |
+
O O68 1 0.89575928 0.05760313 0.51459368 1 -0.592163 -0.075636 2.118948 -0.101 -0.579852 -0.047876 2.417056 -0.069 -0.619946 -0.037218 2.402925 -0.056 -0.320594 -0.550626 -0.053384 2.426349 -0.075
|
| 113 |
+
O O69 1 0.38069170 0.94205547 0.48561723 1 -0.590465 0.07577 2.120393 0.101 -0.578449 0.048105 2.417737 0.07 -0.618457 0.037396 2.403739 0.056 -0.319524 -0.549307 0.053629 2.427025 0.075
|
| 114 |
+
O O70 1 0.12605574 0.98967916 0.63033048 1 -0.531361 0.0608 2.025456 0.082 -0.511195 0.042262 2.289134 0.063 -0.554005 0.033365 2.286533 0.052 -0.287839 -0.479593 0.045871 2.289683 0.065
|
| 115 |
+
O O71 1 0.49487307 0.01008538 0.36989753 1 -0.53119 -0.061291 2.02742 -0.082 -0.510704 -0.042368 2.290609 -0.063 -0.553609 -0.033458 2.287942 -0.052 -0.287776 -0.479101 -0.046005 2.291187 -0.066
|
| 116 |
+
O O72 1 0.72500658 0.28545901 0.61910053 1 -0.56517 -0.050243 2.192728 -0.068 -0.531447 -0.037219 2.463002 -0.055 -0.560152 -0.028938 2.44484 -0.045 -0.390596 -0.509569 -0.040958 2.473422 -0.057
|
| 117 |
+
O O73 1 0.10487976 0.71428680 0.38097025 1 -0.566207 0.050167 2.192316 0.068 -0.533138 0.037169 2.462365 0.055 -0.561792 0.028907 2.444131 0.045 -0.391197 -0.511207 0.040848 2.473157 0.057
|
qmof_database/relaxed_structures/qmof-af3d545.cif
ADDED
|
@@ -0,0 +1,201 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH12C7N8
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.77056957
|
| 5 |
+
_cell_length_b 9.77028205
|
| 6 |
+
_cell_length_c 20.55439096
|
| 7 |
+
_cell_angle_alpha 89.90581047
|
| 8 |
+
_cell_angle_beta 90.09591858
|
| 9 |
+
_cell_angle_gamma 119.60435260
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH12C7N8
|
| 12 |
+
_chemical_formula_sum 'Zn6 H72 C42 N48'
|
| 13 |
+
_cell_volume 1706.00030762
|
| 14 |
+
_cell_formula_units_Z 6
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Zn Zn0 1 0.00975399 0.51990804 0.41347467 1 1.192258 0 0.741632 0.675713 0 2.529416 0
|
| 35 |
+
Zn Zn1 1 0.47355155 0.48550789 0.74618465 1 1.190071 0 0.741093 0.675847 0 2.530469 0
|
| 36 |
+
Zn Zn2 1 0.51407936 0.98850999 0.07876517 1 1.189175 0 0.742389 0.67441 0 2.538949 0
|
| 37 |
+
Zn Zn3 1 0.51982717 0.00978922 0.58647017 1 1.192139 0 0.741912 0.675612 0 2.530543 0
|
| 38 |
+
Zn Zn4 1 0.48543528 0.47353582 0.25379933 1 1.189902 0 0.741365 0.675875 0 2.531228 0
|
| 39 |
+
Zn Zn5 1 0.98849351 0.51408178 0.92122179 1 1.188937 0 0.742409 0.674168 0 2.53971 0
|
| 40 |
+
H H6 1 0.01851364 0.68501342 0.54232409 1 0.488636 0 0.288772 0.280725 0 1.031067 0
|
| 41 |
+
H H7 1 0.30810205 0.32648020 0.87319570 1 0.488067 0 0.290304 0.284671 0 1.023678 0
|
| 42 |
+
H H8 1 0.66577462 0.97941957 0.21008946 1 0.493036 0 0.288434 0.280521 0 1.034427 0
|
| 43 |
+
H H9 1 0.68478143 0.01861574 0.45750176 1 0.488698 0 0.288951 0.280854 0 1.031412 0
|
| 44 |
+
H H10 1 0.32644345 0.30810751 0.12681075 1 0.4889 0 0.290282 0.284737 0 1.023624 0
|
| 45 |
+
H H11 1 0.97944384 0.66572938 0.78990440 1 0.49274 0 0.288406 0.280482 0 1.034746 0
|
| 46 |
+
H H12 1 0.15706144 0.85818345 0.57683358 1 0.474847 0 0.298213 0.300195 0 0.978885 0
|
| 47 |
+
H H13 1 0.13792925 0.29667967 0.90974179 1 0.476225 0 0.303323 0.308596 0 0.963009 0
|
| 48 |
+
H H14 1 0.69307870 0.83676195 0.24699279 1 0.458342 0 0.29517 0.29362 0 0.990194 0
|
| 49 |
+
H H15 1 0.85788309 0.15725407 0.42296965 1 0.465319 0 0.298119 0.300183 0 0.979382 0
|
| 50 |
+
H H16 1 0.29679384 0.13801314 0.09022383 1 0.476468 0 0.303266 0.30852 0 0.963143 0
|
| 51 |
+
H H17 1 0.83681078 0.69300614 0.75295452 1 0.458366 0 0.295077 0.293521 0 0.990431 0
|
| 52 |
+
H H18 1 0.98958176 0.06969803 0.24695211 1 0.447992 0 0.31621 0.320853 0 0.924058 0
|
| 53 |
+
H H19 1 0.89378237 0.87944617 0.56666549 1 0.439851 0 0.3104 0.311214 0 0.942451 0
|
| 54 |
+
H H20 1 0.14607680 0.01133648 0.88552159 1 0.4507 0 0.304975 0.30627 0 0.956552 0
|
| 55 |
+
H H21 1 0.06980582 0.98953510 0.75308279 1 0.448237 0 0.316255 0.320963 0 0.923493 0
|
| 56 |
+
H H22 1 0.88079301 0.89533378 0.43265100 1 0.437249 0 0.310738 0.311934 0 0.941711 0
|
| 57 |
+
H H23 1 0.01142797 0.14598590 0.11439246 1 0.450802 0 0.304947 0.306241 0 0.956508 0
|
| 58 |
+
H H24 1 0.17852693 0.15973300 0.21812129 1 0.475584 0 0.29611 0.293002 0 1.013923 0
|
| 59 |
+
H H25 1 0.81838288 0.99776058 0.54393195 1 0.475175 0 0.291775 0.287525 0 1.025505 0
|
| 60 |
+
H H26 1 0.00922572 0.82071607 0.87358723 1 0.455905 0 0.2902 0.282612 0 1.026367 0
|
| 61 |
+
H H27 1 0.15986400 0.17850133 0.78189136 1 0.477301 0 0.295967 0.292575 0 1.013873 0
|
| 62 |
+
H H28 1 0.99814613 0.81903332 0.45576966 1 0.473782 0 0.291714 0.287031 0 1.025939 0
|
| 63 |
+
H H29 1 0.82077961 0.00930808 0.12640410 1 0.456382 0 0.290154 0.282547 0 1.026547 0
|
| 64 |
+
H H30 1 0.46354978 0.70416605 0.34618010 1 0.078022 0 0.110079 0.125932 0 1.012695 0
|
| 65 |
+
H H31 1 0.28995668 0.76555346 0.68146135 1 0.085783 0 0.108798 0.124133 0 1.017323 0
|
| 66 |
+
H H32 1 0.24456678 0.53423170 0.01344724 1 0.093357 0 0.110794 0.127152 0 1.008494 0
|
| 67 |
+
H H33 1 0.70431626 0.46329063 0.65387952 1 0.077067 0 0.109958 0.125767 0 1.012298 0
|
| 68 |
+
H H34 1 0.76446421 0.28955068 0.31884466 1 0.08407 0 0.108613 0.12396 0 1.017406 0
|
| 69 |
+
H H35 1 0.53455369 0.24513488 0.98665650 1 0.093057 0 0.110809 0.127485 0 1.008121 0
|
| 70 |
+
H H36 1 0.47797391 0.58554175 0.40530207 1 0.106399 0 0.11716 0.148295 0 0.954174 0
|
| 71 |
+
H H37 1 0.41319338 0.89144768 0.74098962 1 0.088619 0 0.11912 0.151295 0 0.942554 0
|
| 72 |
+
H H38 1 0.11123963 0.52314755 0.07125604 1 0.103612 0 0.116872 0.146939 0 0.96033 0
|
| 73 |
+
H H39 1 0.58575764 0.47812164 0.59484181 1 0.107994 0 0.116949 0.14811 0 0.954777 0
|
| 74 |
+
H H40 1 0.89108191 0.41232898 0.25938336 1 0.094878 0 0.119477 0.151669 0 0.943603 0
|
| 75 |
+
H H41 1 0.52300826 0.11147733 0.92889623 1 0.107153 0 0.11668 0.146879 0 0.960465 0
|
| 76 |
+
H H42 1 0.13097810 0.91533768 0.29175299 1 0.009183 0 0.080955 0.06791 0 1.003345 0
|
| 77 |
+
H H43 1 0.09037374 0.22109640 0.61901395 1 0.012595 0 0.079151 0.069157 0 1.00609 0
|
| 78 |
+
H H44 1 0.78848239 0.87401502 0.95454428 1 0.061857 0 0.080643 0.073165 0 1.000005 0
|
| 79 |
+
H H45 1 0.91524791 0.13076692 0.70822440 1 0.008351 0 0.080697 0.067717 0 1.003107 0
|
| 80 |
+
H H46 1 0.22131055 0.09057661 0.38092304 1 0.012494 0 0.079071 0.06896 0 1.0067 0
|
| 81 |
+
H H47 1 0.87424549 0.78844668 0.04563515 1 0.055268 0 0.080778 0.073581 0 0.999936 0
|
| 82 |
+
H H48 1 0.31424747 0.07204330 0.26676553 1 0.001458 0 0.079323 0.060844 0 1.050034 0
|
| 83 |
+
H H49 1 0.93432426 0.25066185 0.59605900 1 -0.005736 0 0.079493 0.066464 0 1.042158 0
|
| 84 |
+
H H50 1 0.76411032 0.69043899 0.93230185 1 -0.001888 0 0.077981 0.064864 0 1.039259 0
|
| 85 |
+
H H51 1 0.07203183 0.31401529 0.73321051 1 0.002515 0 0.079232 0.060869 0 1.049897 0
|
| 86 |
+
H H52 1 0.25078581 0.93450116 0.40394462 1 -0.005075 0 0.07947 0.066444 0 1.042193 0
|
| 87 |
+
H H53 1 0.69071301 0.76415306 0.06792957 1 -0.00177 0 0.078179 0.065142 0 1.038979 0
|
| 88 |
+
H H54 1 0.69789567 0.95914365 0.33830628 1 -0.052798 0 -0.005467 -0.013215 0 1.010885 0
|
| 89 |
+
H H55 1 0.04430606 0.75190478 0.66998749 1 0.044753 0 -0.003116 -0.00748 0 1.017617 0
|
| 90 |
+
H H56 1 0.24420348 0.28732804 0.00446418 1 -0.024562 0 -0.007663 -0.011917 0 1.016857 0
|
| 91 |
+
H H57 1 0.95898782 0.69802374 0.66155617 1 -0.054537 0 -0.005331 -0.01283 0 1.010765 0
|
| 92 |
+
H H58 1 0.75181085 0.04445323 0.32987312 1 0.043074 0 -0.002836 -0.006981 0 1.017867 0
|
| 93 |
+
H H59 1 0.28718886 0.24370796 0.99546821 1 0.014172 0 -0.00736 -0.01114 0 1.017025 0
|
| 94 |
+
H H60 1 0.43974672 0.90325125 0.29429182 1 -0.01104 0 0.077215 0.10132 0 1.042619 0
|
| 95 |
+
H H61 1 0.10152337 0.54138855 0.62657574 1 0.000346 0 0.076433 0.099261 0 1.046766 0
|
| 96 |
+
H H62 1 0.47057771 0.56449446 0.95854416 1 0.012688 0 0.076184 0.099146 0 1.042748 0
|
| 97 |
+
H H63 1 0.90326153 0.43961274 0.70577675 1 -0.010064 0 0.077343 0.101577 0 1.042346 0
|
| 98 |
+
H H64 1 0.54156198 0.10172141 0.37343224 1 -0.003422 0 0.07647 0.099355 0 1.046899 0
|
| 99 |
+
H H65 1 0.56466333 0.47055784 0.04177859 1 0.015242 0 0.076434 0.099317 0 1.042229 0
|
| 100 |
+
H H66 1 0.29643507 0.82374623 0.23194570 1 0.031803 0 0.081741 0.116029 0 1.008003 0
|
| 101 |
+
H H67 1 0.18394248 0.48187769 0.56351703 1 0.01513 0 0.079737 0.112993 0 1.012815 0
|
| 102 |
+
H H68 1 0.53213857 0.70694077 0.89582744 1 0.024254 0 0.078001 0.109831 0 1.012848 0
|
| 103 |
+
H H69 1 0.82386523 0.29627168 0.76811402 1 0.031219 0 0.081641 0.11604 0 1.008256 0
|
| 104 |
+
H H70 1 0.48200288 0.18412355 0.43647456 1 0.014947 0 0.07985 0.113135 0 1.012784 0
|
| 105 |
+
H H71 1 0.70725084 0.53223084 0.10444328 1 0.022357 0 0.078396 0.110391 0 1.01303 0
|
| 106 |
+
H H72 1 0.24767348 0.74547705 0.31172970 1 0.00927 0 0.074907 0.095984 0 1.054126 0
|
| 107 |
+
H H73 1 0.25949114 0.50544532 0.64360655 1 0.001803 0 0.07439 0.094728 0 1.059281 0
|
| 108 |
+
H H74 1 0.50109522 0.75624798 0.97525757 1 -0.028232 0 0.074065 0.094283 0 1.056207 0
|
| 109 |
+
H H75 1 0.74544042 0.24754967 0.68835918 1 0.009294 0 0.074925 0.096046 0 1.054001 0
|
| 110 |
+
H H76 1 0.50552249 0.25960954 0.35638722 1 0.001185 0 0.074377 0.094669 0 1.059154 0
|
| 111 |
+
H H77 1 0.75637566 0.50101139 0.02500501 1 -0.022496 0 0.074035 0.094348 0 1.055683 0
|
| 112 |
+
C C78 1 0.23866141 0.77698319 0.50448139 1 1.470467 0 0.318684 0.50872 0 4.122714 0
|
| 113 |
+
C C79 1 0.21861059 0.46084012 0.83791811 1 1.52717 0 0.317788 0.507876 0 4.138099 0
|
| 114 |
+
C C80 1 0.53631921 0.75846492 0.17281219 1 1.491615 0 0.317966 0.51068 0 4.126446 0
|
| 115 |
+
C C81 1 0.77685600 0.23870961 0.49542560 1 1.471905 0 0.318837 0.509168 0 4.121896 0
|
| 116 |
+
C C82 1 0.46081955 0.21860943 0.16208965 1 1.527987 0 0.317682 0.50769 0 4.13818 0
|
| 117 |
+
C C83 1 0.75847460 0.53631892 0.82716159 1 1.486467 0 0.317942 0.510703 0 4.126077 0
|
| 118 |
+
C C84 1 0.35811744 0.70381185 0.43668425 1 0.994656 0 0.21434 0.34971 0 3.996429 0
|
| 119 |
+
C C85 1 0.29053284 0.65307973 0.77018657 1 0.997948 0 0.213363 0.348993 0 3.99807 0
|
| 120 |
+
C C86 1 0.34703895 0.64086310 0.10380957 1 0.994088 0 0.214417 0.351446 0 3.992532 0
|
| 121 |
+
C C87 1 0.70378150 0.35812113 0.56328978 1 0.996342 0 0.214344 0.349573 0 3.996258 0
|
| 122 |
+
C C88 1 0.65288549 0.29035470 0.22988975 1 1.000636 0 0.213677 0.349136 0 3.997827 0
|
| 123 |
+
C C89 1 0.64087799 0.34715383 0.89620428 1 1.003451 0 0.214312 0.351216 0 3.993522 0
|
| 124 |
+
C C90 1 0.39478895 0.61925179 0.38463955 1 0.002374 0 -0.138737 -0.334257 0 3.97343 0
|
| 125 |
+
C C91 1 0.37530475 0.77553355 0.71883589 1 0.012181 0 -0.136478 -0.331345 0 3.972979 0
|
| 126 |
+
C C92 1 0.22789510 0.60495356 0.05105102 1 -0.00064 0 -0.139688 -0.336541 0 3.977668 0
|
| 127 |
+
C C93 1 0.61934407 0.39475076 0.61540085 1 -0.001044 0 -0.138576 -0.33399 0 3.972801 0
|
| 128 |
+
C C94 1 0.77509257 0.37491562 0.28134991 1 0.006879 0 -0.136937 -0.331544 0 3.973814 0
|
| 129 |
+
C C95 1 0.60500025 0.22816300 0.94901663 1 -0.001784 0 -0.13954 -0.336672 0 3.977702 0
|
| 130 |
+
C C96 1 0.26146110 0.47762214 0.35368105 1 0.973941 0 0.211126 0.341828 0 4.011705 0
|
| 131 |
+
C C97 1 0.51437328 0.78057436 0.68629499 1 0.971928 0 0.210708 0.339828 0 4.010227 0
|
| 132 |
+
C C98 1 0.22068083 0.73823827 0.01868642 1 1.015448 0 0.211477 0.343377 0 4.010713 0
|
| 133 |
+
C C99 1 0.47765668 0.26144633 0.64632863 1 0.976954 0 0.211133 0.341869 0 4.011971 0
|
| 134 |
+
C C100 1 0.78043916 0.51432516 0.31370065 1 0.972095 0 0.210544 0.339413 0 4.010682 0
|
| 135 |
+
C C101 1 0.73826953 0.22078901 0.98133015 1 1.012771 0 0.211267 0.342836 0 4.010968 0
|
| 136 |
+
C C102 1 0.13274623 0.27588974 0.29158236 1 1.461099 0 0.315134 0.525101 0 4.118138 0
|
| 137 |
+
C C103 1 0.71713643 0.85496874 0.62441649 1 1.468906 0 0.313128 0.520275 0 4.134596 0
|
| 138 |
+
C C104 1 0.15089496 0.86697640 0.95391855 1 1.499302 0 0.315667 0.522914 0 4.114904 0
|
| 139 |
+
C C105 1 0.27594946 0.13268981 0.70842544 1 1.464297 0 0.315056 0.52555 0 4.117284 0
|
| 140 |
+
C C106 1 0.85525535 0.71754451 0.37533448 1 1.484365 0 0.312896 0.520891 0 4.133666 0
|
| 141 |
+
C C107 1 0.86700115 0.15089369 0.04605177 1 1.502686 0 0.31564 0.523001 0 4.114518 0
|
| 142 |
+
C C108 1 0.25862569 0.97185554 0.30047194 1 0.003768 0 -0.175921 -0.095727 0 3.946771 0
|
| 143 |
+
C C109 1 0.03443100 0.29243302 0.62964404 1 0.028711 0 -0.177255 -0.094827 0 3.947708 0
|
| 144 |
+
C C110 1 0.71810186 0.74725138 0.96481821 1 -0.035706 0 -0.176673 -0.094287 0 3.941237 0
|
| 145 |
+
C C111 1 0.97179521 0.25843090 0.69952818 1 0.003684 0 -0.175266 -0.095015 0 3.946783 0
|
| 146 |
+
C C112 1 0.29260942 0.03457735 0.37034756 1 0.02864 0 -0.177022 -0.094454 0 3.947884 0
|
| 147 |
+
C C113 1 0.74744471 0.71806055 0.03541718 1 -0.002229 0 -0.176982 -0.095548 0 3.942312 0
|
| 148 |
+
C C114 1 0.31391180 0.85488336 0.28380726 1 -0.05363 0 -0.254342 -0.344255 0 3.933744 0
|
| 149 |
+
C C115 1 0.15092270 0.46474648 0.61518566 1 -0.043508 0 -0.256288 -0.345747 0 3.942051 0
|
| 150 |
+
C C116 1 0.54613650 0.69035891 0.94783089 1 -0.045731 0 -0.255025 -0.343181 0 3.945203 0
|
| 151 |
+
C C117 1 0.85490183 0.31376842 0.71625081 1 -0.053983 0 -0.254504 -0.344957 0 3.935033 0
|
| 152 |
+
C C118 1 0.46488572 0.15107421 0.38481239 1 -0.039257 0 -0.256411 -0.346043 0 3.94184 0
|
| 153 |
+
C C119 1 0.69055646 0.54612091 0.05244614 1 -0.053606 0 -0.255861 -0.344064 0 3.945744 0
|
| 154 |
+
N N120 1 0.39297053 0.86221176 0.51627061 1 -0.814368 0 -0.288785 -0.311572 0 3.526183 0
|
| 155 |
+
N N121 1 0.13293078 0.53021398 0.84990954 1 -0.856937 0 -0.289943 -0.314683 0 3.522089 0
|
| 156 |
+
N N122 1 0.46635094 0.60401538 0.18477223 1 -0.844063 0 -0.293039 -0.317355 0 3.538506 0
|
| 157 |
+
N N123 1 0.86209341 0.39303691 0.48366729 1 -0.813728 0 -0.28864 -0.311608 0 3.525654 0
|
| 158 |
+
N N124 1 0.53023201 0.13296792 0.15008399 1 -0.857284 0 -0.289786 -0.314453 0 3.521566 0
|
| 159 |
+
N N125 1 0.60402506 0.46638057 0.81521549 1 -0.843951 0 -0.293008 -0.317364 0 3.538284 0
|
| 160 |
+
N N126 1 0.47057515 0.81631778 0.47239568 1 -0.763075 0 -0.254931 -0.296927 0 3.18917 0
|
| 161 |
+
N N127 1 0.17808021 0.65341229 0.80605792 1 -0.738305 0 -0.252862 -0.290888 0 3.196747 0
|
| 162 |
+
N N128 1 0.34491189 0.52760780 0.14020259 1 -0.761015 0 -0.254158 -0.293768 0 3.185809 0
|
| 163 |
+
N N129 1 0.81625351 0.47061442 0.52757995 1 -0.763836 0 -0.254882 -0.296737 0 3.188973 0
|
| 164 |
+
N N130 1 0.65331962 0.17800509 0.19398207 1 -0.741396 0 -0.252984 -0.291102 0 3.196833 0
|
| 165 |
+
N N131 1 0.52760945 0.34500537 0.85981042 1 -0.762584 0 -0.254014 -0.293619 0 3.186001 0
|
| 166 |
+
N N132 1 0.21142677 0.67667915 0.45433127 1 -1.259285 0 -0.380328 -0.475746 0 3.482169 0
|
| 167 |
+
N N133 1 0.31858360 0.53345602 0.78758994 1 -1.271803 0 -0.382338 -0.482051 0 3.487296 0
|
| 168 |
+
N N134 1 0.46598438 0.78694694 0.12168939 1 -1.254851 0 -0.379748 -0.477094 0 3.476259 0
|
| 169 |
+
N N135 1 0.67663426 0.21143984 0.54561132 1 -1.262236 0 -0.380281 -0.475947 0 3.482117 0
|
| 170 |
+
N N136 1 0.53331389 0.31845346 0.21246577 1 -1.271231 0 -0.382362 -0.481886 0 3.487047 0
|
| 171 |
+
N N137 1 0.78695705 0.46603103 0.87830013 1 -1.263361 0 -0.379843 -0.477029 0 3.476495 0
|
| 172 |
+
N N138 1 0.12117220 0.79069744 0.53563504 1 -1.27024 0 -0.586912 -0.664812 0 3.296101 0
|
| 173 |
+
N N139 1 0.20411901 0.32896838 0.86829337 1 -1.29338 0 -0.585439 -0.663667 0 3.298037 0
|
| 174 |
+
N N140 1 0.66532294 0.87389150 0.20502084 1 -1.264726 0 -0.589338 -0.66471 0 3.306182 0
|
| 175 |
+
N N141 1 0.79048870 0.12125780 0.46419379 1 -1.260785 0 -0.587435 -0.665679 0 3.297368 0
|
| 176 |
+
N N142 1 0.32898154 0.20413811 0.13169046 1 -1.294579 0 -0.585362 -0.663756 0 3.298273 0
|
| 177 |
+
N N143 1 0.87391076 0.66528136 0.79493917 1 -1.259724 0 -0.588968 -0.664366 0 3.306635 0
|
| 178 |
+
N N144 1 0.28296598 0.39598784 0.30456428 1 -1.22146 0 -0.367924 -0.464652 0 3.383274 0
|
| 179 |
+
N N145 1 0.59814024 0.88719667 0.63859655 1 -1.219507 0 -0.371761 -0.467523 0 3.388308 0
|
| 180 |
+
N N146 1 0.11530242 0.71609615 0.97038924 1 -1.233591 0 -0.372511 -0.467938 0 3.398556 0
|
| 181 |
+
N N147 1 0.39602912 0.28293427 0.69545081 1 -1.221255 0 -0.367762 -0.464964 0 3.382865 0
|
| 182 |
+
N N148 1 0.88728183 0.59833419 0.36129683 1 -1.220754 0 -0.371572 -0.467781 0 3.387778 0
|
| 183 |
+
N N149 1 0.71612691 0.11537923 0.02961474 1 -1.232885 0 -0.372484 -0.467836 0 3.398055 0
|
| 184 |
+
N N150 1 0.10967681 0.41062219 0.36943309 1 -0.837291 0 -0.287585 -0.27307 0 3.603391 0
|
| 185 |
+
N N151 1 0.57818038 0.69076445 0.69949212 1 -0.832947 0 -0.285461 -0.265519 0 3.60171 0
|
| 186 |
+
N N152 1 0.31216032 0.89120834 0.03050325 1 -0.875087 0 -0.288305 -0.274043 0 3.618879 0
|
| 187 |
+
N N153 1 0.41063972 0.10966804 0.63056234 1 -0.83766 0 -0.287735 -0.272836 0 3.603786 0
|
| 188 |
+
N N154 1 0.69072607 0.57818729 0.30043524 1 -0.831418 0 -0.285372 -0.26558 0 3.602383 0
|
| 189 |
+
N N155 1 0.89123193 0.31219579 0.96949468 1 -0.875035 0 -0.287995 -0.273578 0 3.618843 0
|
| 190 |
+
N N156 1 0.02549699 0.27907089 0.33080481 1 -0.735076 0 -0.272826 -0.369539 0 3.175477 0
|
| 191 |
+
N N157 1 0.71022780 0.73856326 0.66096647 1 -0.753101 0 -0.276793 -0.381177 0 3.182133 0
|
| 192 |
+
N N158 1 0.26706604 0.97551239 0.99023192 1 -0.77061 0 -0.270705 -0.362229 0 3.174566 0
|
| 193 |
+
N N159 1 0.27910283 0.02545698 0.66918713 1 -0.736924 0 -0.272705 -0.369626 0 3.174963 0
|
| 194 |
+
N N160 1 0.73878180 0.71053694 0.33880454 1 -0.757937 0 -0.276759 -0.381159 0 3.182099 0
|
| 195 |
+
N N161 1 0.97553887 0.26702234 0.00972837 1 -0.770686 0 -0.270855 -0.362438 0 3.174414 0
|
| 196 |
+
N N162 1 0.09302671 0.17119795 0.24155109 1 -1.257655 0 -0.589578 -0.660457 0 3.31183 0
|
| 197 |
+
N N163 1 0.83347098 0.93450173 0.57998773 1 -1.253234 0 -0.588481 -0.652563 0 3.323958 0
|
| 198 |
+
N N164 1 0.07689075 0.90497452 0.90664374 1 -1.235234 0 -0.590404 -0.651943 0 3.309091 0
|
| 199 |
+
N N165 1 0.17130900 0.09297377 0.75847660 1 -1.260617 0 -0.589469 -0.660396 0 3.311366 0
|
| 200 |
+
N N166 1 0.93515652 0.83416971 0.41960804 1 -1.260931 0 -0.588098 -0.652412 0 3.325077 0
|
| 201 |
+
N N167 1 0.90499144 0.07686202 0.09331758 1 -1.238741 0 -0.590303 -0.651899 0 3.309392 0
|
qmof_database/relaxed_structures/qmof-b03edbf.cif
ADDED
|
@@ -0,0 +1,141 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH20C17N4O5
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.00059060
|
| 5 |
+
_cell_length_b 9.28038542
|
| 6 |
+
_cell_length_c 10.95759916
|
| 7 |
+
_cell_angle_alpha 96.16240757
|
| 8 |
+
_cell_angle_beta 90.00022653
|
| 9 |
+
_cell_angle_gamma 89.99988172
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH20C17N4O5
|
| 12 |
+
_chemical_formula_sum 'Cd2 H40 C34 N8 O10'
|
| 13 |
+
_cell_volume 909.98792339
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
Cd Cd0 1 0.67690729 0.46319110 0.44992838 1 0 1.112162 0 1.732622 0 0 0.913079 0 2.192287 0 0 0.971396 0 2.139381 0 0 0.777458 0.871566 0 2.228271 0
|
| 49 |
+
Cd Cd1 1 0.32309229 0.96319023 0.94992965 1 0 1.112113 0 1.732695 0 0 0.913017 0 2.192368 0 0 0.971332 0 2.139466 0 0 0.777432 0.871513 0 2.228369 0
|
| 50 |
+
H H2 1 0.08702151 0.59045439 0.49034778 1 0 0.30672 0 0.945635 0 0 0.286068 0 1.012698 0 0 0.295503 0 1.004533 0 0 0.295869 0.280235 0 1.017778 0
|
| 51 |
+
H H3 1 0.91297682 0.09045334 0.99034584 1 0 0.306722 0 0.94561 0 0 0.286075 0 1.012654 0 0 0.295511 0 1.004491 0 0 0.29588 0.280247 0 1.017719 0
|
| 52 |
+
H H4 1 0.08837928 0.33861909 0.41245970 1 0 0.307777 0 0.944244 0 0 0.287167 0 1.011662 0 0 0.296267 0 1.003905 0 0 0.298244 0.281468 0 1.016593 0
|
| 53 |
+
H H5 1 0.91162149 0.83862159 0.91246043 1 0 0.307779 0 0.944231 0 0 0.287166 0 1.011657 0 0 0.296266 0 1.0039 0 0 0.298252 0.281467 0 1.016585 0
|
| 54 |
+
H H6 1 0.53709532 0.94443108 0.19055316 1 0 0.086583 0 0.927931 0 0 0.096579 0 0.987819 0 0 0.098967 0 0.985857 0 0 0.119795 0.094789 0 0.989171 0
|
| 55 |
+
H H7 1 0.46290526 0.44442644 0.69055219 1 0 0.086603 0 0.927862 0 0 0.096605 0 0.987747 0 0 0.098991 0 0.985787 0 0 0.11979 0.094812 0 0.989096 0
|
| 56 |
+
H H8 1 0.52679771 0.84357930 0.39506528 1 0 0.122676 0 0.95959 0 0 0.13063 0 1.022426 0 0 0.13429 0 1.021175 0 0 0.109735 0.128086 0 1.023065 0
|
| 57 |
+
H H9 1 0.47320296 0.34357898 0.89506563 1 0 0.122666 0 0.959585 0 0 0.130607 0 1.02242 0 0 0.134266 0 1.021172 0 0 0.10975 0.128066 0 1.023066 0
|
| 58 |
+
H H10 1 0.06515238 0.74532528 0.32272627 1 0 0.105801 0 0.965727 0 0 0.115658 0 1.028261 0 0 0.118471 0 1.028181 0 0 0.106259 0.11351 0 1.02859 0
|
| 59 |
+
H H11 1 0.93484704 0.24532963 0.82272760 1 0 0.105832 0 0.965715 0 0 0.115691 0 1.028241 0 0 0.118505 0 1.02816 0 0 0.106248 0.113539 0 1.028571 0
|
| 60 |
+
H H12 1 0.09554090 0.84560755 0.12021005 1 0 0.076514 0 0.960354 0 0 0.083792 0 1.028088 0 0 0.086333 0 1.025946 0 0 0.112889 0.08172 0 1.029993 0
|
| 61 |
+
H H13 1 0.90446067 0.34560761 0.62021001 1 0 0.076527 0 0.960305 0 0 0.083798 0 1.028049 0 0 0.08634 0 1.025908 0 0 0.112886 0.081736 0 1.029933 0
|
| 62 |
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H H14 1 0.38968164 0.71394527 0.53786709 1 0 0.102423 0 0.929271 0 0 0.11518 0 0.991515 0 0 0.117416 0 0.989129 0 0 0.116836 0.114144 0 0.99192 0
|
| 63 |
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H H15 1 0.61031981 0.21394625 0.03786562 1 0 0.102424 0 0.929249 0 0 0.115185 0 0.991491 0 0 0.117421 0 0.9891 0 0 0.116826 0.114152 0 0.991901 0
|
| 64 |
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H H16 1 0.21575523 0.80295464 0.56077294 1 0 0.077942 0 0.927482 0 0 0.095438 0 0.98741 0 0 0.095345 0 0.988847 0 0 0.110065 0.095177 0 0.986506 0
|
| 65 |
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H H17 1 0.78424503 0.30295427 0.06077556 1 0 0.077986 0 0.9274 0 0 0.095415 0 0.987403 0 0 0.09532 0 0.988841 0 0 0.110081 0.095156 0 0.986497 0
|
| 66 |
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H H18 1 0.21762862 0.12845394 0.33953486 1 0 0.076328 0 0.927033 0 0 0.093944 0 0.986022 0 0 0.094126 0 0.986885 0 0 0.109732 0.093352 0 0.985688 0
|
| 67 |
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H H19 1 0.78237113 0.62845664 0.83953428 1 0 0.076393 0 0.926994 0 0 0.093997 0 0.98597 0 0 0.094179 0 0.986833 0 0 0.109755 0.093406 0 0.985632 0
|
| 68 |
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H H20 1 0.39104388 0.21765457 0.36489179 1 0 0.102597 0 0.931172 0 0 0.114809 0 0.994212 0 0 0.117111 0 0.991712 0 0 0.117039 0.113542 0 0.994858 0
|
| 69 |
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H H21 1 0.60895470 0.71765429 0.86488856 1 0 0.10263 0 0.931204 0 0 0.114837 0 0.994235 0 0 0.117137 0 0.991738 0 0 0.117046 0.11357 0 0.994882 0
|
| 70 |
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H H22 1 0.09182910 0.06453503 0.77363645 1 0 0.077637 0 0.958582 0 0 0.085853 0 1.025602 0 0 0.088427 0 1.023254 0 0 0.113898 0.0838 0 1.027577 0
|
| 71 |
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H H23 1 0.90817269 0.56453473 0.27363637 1 0 0.0776 0 0.958574 0 0 0.085819 0 1.025598 0 0 0.088392 0 1.023248 0 0 0.113893 0.083774 0 1.027564 0
|
| 72 |
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H H24 1 0.06159272 0.16449916 0.57081060 1 0 0.104991 0 0.96466 0 0 0.116149 0 1.025548 0 0 0.118934 0 1.025294 0 0 0.106684 0.113943 0 1.026131 0
|
| 73 |
+
H H25 1 0.93840789 0.66450098 0.07081079 1 0 0.105014 0 0.964662 0 0 0.116178 0 1.025549 0 0 0.118968 0 1.025282 0 0 0.10669 0.113974 0 1.026132 0
|
| 74 |
+
H H26 1 0.53140292 0.10017918 0.51261808 1 0 0.124525 0 0.965009 0 0 0.132382 0 1.026931 0 0 0.136108 0 1.025756 0 0 0.109483 0.129724 0 1.027698 0
|
| 75 |
+
H H27 1 0.46859864 0.60018176 0.01261683 1 0 0.124528 0 0.965015 0 0 0.132385 0 1.026933 0 0 0.136113 0 1.025751 0 0 0.109486 0.129728 0 1.027702 0
|
| 76 |
+
H H28 1 0.54149180 0.99913335 0.71741606 1 0 0.081902 0 0.936632 0 0 0.091136 0 0.998873 0 0 0.093554 0 0.996684 0 0 0.117498 0.089307 0 1.00046 0
|
| 77 |
+
H H29 1 0.45850991 0.49913566 0.21741512 1 0 0.081935 0 0.936601 0 0 0.09116 0 0.998864 0 0 0.093577 0 0.996676 0 0 0.117494 0.089332 0 1.00045 0
|
| 78 |
+
H H30 1 0.94944803 0.91413779 0.53919694 1 0 0.118448 0 0.968967 0 0 0.137249 0 1.033944 0 0 0.138825 0 1.034769 0 0 0.090467 0.136181 0 1.033232 0
|
| 79 |
+
H H31 1 0.05055078 0.41413859 0.03919273 1 0 0.118434 0 0.968958 0 0 0.137219 0 1.033963 0 0 0.138795 0 1.034789 0 0 0.090459 0.136155 0 1.033243 0
|
| 80 |
+
H H32 1 0.94959399 0.84112448 0.68200590 1 0 0.137285 0 0.95233 0 0 0.153297 0 1.017512 0 0 0.156091 0 1.016449 0 0 0.095392 0.151216 0 1.018448 0
|
| 81 |
+
H H33 1 0.05040566 0.34112421 0.18200433 1 0 0.137279 0 0.952382 0 0 0.153284 0 1.017559 0 0 0.156078 0 1.016496 0 0 0.095388 0.151202 0 1.018497 0
|
| 82 |
+
H H34 1 0.79504837 0.94736270 0.64098406 1 0 0.12833 0 0.946132 0 0 0.146886 0 1.005692 0 0 0.149183 0 1.005072 0 0 0.090648 0.145229 0 1.006105 0
|
| 83 |
+
H H35 1 0.20494864 0.44736108 0.14098196 1 0 0.128342 0 0.946205 0 0 0.146891 0 1.005761 0 0 0.149188 0 1.005142 0 0 0.090646 0.145237 0 1.006174 0
|
| 84 |
+
H H36 1 0.86472815 0.04443311 0.20491794 1 0 0.139983 0 0.955955 0 0 0.154662 0 1.022598 0 0 0.157592 0 1.021561 0 0 0.096842 0.152478 0 1.023501 0
|
| 85 |
+
H H37 1 0.13527002 0.54443254 0.70491863 1 0 0.139983 0 0.95589 0 0 0.154652 0 1.022551 0 0 0.157582 0 1.021515 0 0 0.09682 0.152469 0 1.023453 0
|
| 86 |
+
H H38 1 0.79629197 0.95722159 0.33004532 1 0 0.130357 0 0.942063 0 0 0.151639 0 0.996611 0 0 0.153933 0 0.996136 0 0 0.094078 0.150155 0 0.996641 0
|
| 87 |
+
H H39 1 0.20370704 0.45722062 0.83004474 1 0 0.130354 0 0.942102 0 0 0.15165 0 0.996629 0 0 0.153944 0 0.996154 0 0 0.094082 0.150164 0 0.996662 0
|
| 88 |
+
H H40 1 0.98064975 0.03199658 0.33446387 1 0 0.114563 0 0.98095 0 0 0.129732 0 1.049507 0 0 0.131819 0 1.049565 0 0 0.084983 0.128379 0 1.049269 0
|
| 89 |
+
H H41 1 0.01935129 0.53199728 0.83446338 1 0 0.114534 0 0.980969 0 0 0.129703 0 1.049532 0 0 0.131791 0 1.049588 0 0 0.08496 0.128348 0 1.04929 0
|
| 90 |
+
C C42 1 0.43509104 0.89824645 0.22340048 1 0 0.143103 0 3.696361 0 0 0.110568 0 3.953733 0 0 0.118768 0 3.971309 0 0 0.053366 0.105196 0 3.941208 0
|
| 91 |
+
C C43 1 0.56490870 0.39824487 0.72339737 1 0 0.14306 0 3.696351 0 0 0.110493 0 3.953734 0 0 0.118691 0 3.971312 0 0 0.053343 0.105127 0 3.941201 0
|
| 92 |
+
C C44 1 0.42840181 0.84400895 0.33703591 1 0 -0.166776 0 3.691979 0 0 -0.185149 0 3.942479 0 0 -0.193371 0 3.96385 0 0 -0.080422 -0.1799 0 3.927281 0
|
| 93 |
+
C C45 1 0.57159637 0.34401062 0.83703401 1 0 -0.166691 0 3.69199 0 0 -0.185007 0 3.942443 0 0 -0.193229 0 3.963817 0 0 -0.080369 -0.17977 0 3.927258 0
|
| 94 |
+
C C46 1 0.29459185 0.78700731 0.37537150 1 0 0.129192 0 3.702708 0 0 0.143493 0 3.942263 0 0 0.147555 0 3.965 0 0 0.012977 0.141187 0 3.926382 0
|
| 95 |
+
C C47 1 0.70540441 0.28700551 0.87536882 1 0 0.129177 0 3.70292 0 0 0.143468 0 3.942442 0 0 0.14753 0 3.96518 0 0 0.012929 0.141164 0 3.926565 0
|
| 96 |
+
C C48 1 0.17213525 0.78780520 0.29659542 1 0 -0.181202 0 3.733599 0 0 -0.197047 0 3.979655 0 0 -0.205592 0 4.00225 0 0 -0.090047 -0.191277 0 3.963849 0
|
| 97 |
+
C C49 1 0.82786507 0.28780647 0.79659706 1 0 -0.181356 0 3.733638 0 0 -0.197205 0 3.979698 0 0 -0.205751 0 4.002293 0 0 -0.090098 -0.191433 0 3.963891 0
|
| 98 |
+
C C50 1 0.18785167 0.84284777 0.18441963 1 0 0.115829 0 3.748634 0 0 0.086069 0 3.99986 0 0 0.092934 0 4.019419 0 0 0.038806 0.08164 0 3.986055 0
|
| 99 |
+
C C51 1 0.81214688 0.34284906 0.68441848 1 0 0.115979 0 3.748647 0 0 0.086222 0 3.999864 0 0 0.093089 0 4.019419 0 0 0.03894 0.08179 0 3.986064 0
|
| 100 |
+
C C52 1 0.27950875 0.72622136 0.49762365 1 0 0.00524 0 3.678223 0 0 -0.058131 0 3.93288 0 0 -0.053332 0 3.941378 0 0 -0.056087 -0.060746 0 3.925683 0
|
| 101 |
+
C C53 1 0.72049266 0.22622496 0.99762240 1 0 0.005316 0 3.678089 0 0 -0.058016 0 3.932729 0 0 -0.05321 0 3.941223 0 0 -0.056042 -0.060642 0 3.925546 0
|
| 102 |
+
C C54 1 0.27988334 0.46502468 0.45177575 1 0 0.723876 0 3.923065 0 0 0.650804 0 4.229367 0 0 0.686021 0 4.223979 0 0 0.328534 0.627611 0 4.2321 0
|
| 103 |
+
C C55 1 0.72012624 0.96502426 0.95177926 1 0 0.723672 0 3.923385 0 0 0.650605 0 4.229669 0 0 0.685826 0 4.224279 0 0 0.328408 0.627412 0 4.232403 0
|
| 104 |
+
C C56 1 0.28079789 0.20369645 0.40443072 1 0 0.007841 0 3.675191 0 0 -0.055554 0 3.930196 0 0 -0.0506 0 3.938221 0 0 -0.055192 -0.058065 0 3.923279 0
|
| 105 |
+
C C57 1 0.71920091 0.70369708 0.90442975 1 0 0.007712 0 3.675217 0 0 -0.055664 0 3.930187 0 0 -0.050707 0 3.938207 0 0 -0.055201 -0.058174 0 3.923269 0
|
| 106 |
+
C C58 1 0.18586833 0.07474954 0.71247098 1 0 0.115115 0 3.751657 0 0 0.083987 0 4.004896 0 0 0.09094 0 4.024357 0 0 0.038879 0.079549 0 3.990939 0
|
| 107 |
+
C C59 1 0.81413314 0.57475264 0.21247088 1 0 0.115282 0 3.751543 0 0 0.084149 0 4.004772 0 0 0.091104 0 4.024232 0 0 0.038955 0.079703 0 3.990808 0
|
| 108 |
+
C C60 1 0.17032236 0.12954794 0.60021741 1 0 -0.181701 0 3.73304 0 0 -0.19852 0 3.979231 0 0 -0.207021 0 4.001818 0 0 -0.090889 -0.192777 0 3.963411 0
|
| 109 |
+
C C61 1 0.82967957 0.62954776 0.10021617 1 0 -0.181704 0 3.733171 0 0 -0.198542 0 3.979343 0 0 -0.207042 0 4.001931 0 0 -0.090834 -0.192799 0 3.963527 0
|
| 110 |
+
C C62 1 0.29530952 0.14020014 0.52559770 1 0 0.128613 0 3.700183 0 0 0.143885 0 3.938367 0 0 0.147919 0 3.961031 0 0 0.013303 0.141599 0 3.922317 0
|
| 111 |
+
C C63 1 0.70469092 0.64020234 0.02559900 1 0 0.128571 0 3.700285 0 0 0.143855 0 3.938434 0 0 0.147887 0 3.961101 0 0 0.013235 0.141564 0 3.922391 0
|
| 112 |
+
C C64 1 0.43136296 0.09232014 0.56767032 1 0 -0.16581 0 3.690534 0 0 -0.183742 0 3.939409 0 0 -0.191972 0 3.960579 0 0 -0.081258 -0.178388 0 3.924337 0
|
| 113 |
+
C C65 1 0.56863778 0.59231930 0.06766909 1 0 -0.165749 0 3.690412 0 0 -0.183676 0 3.939262 0 0 -0.191905 0 3.960433 0 0 -0.081222 -0.178326 0 3.924203 0
|
| 114 |
+
C C66 1 0.43774399 0.03785984 0.68118610 1 0 0.143761 0 3.701929 0 0 0.111461 0 3.958064 0 0 0.119732 0 3.975624 0 0 0.052422 0.106099 0 3.945465 0
|
| 115 |
+
C C67 1 0.56225630 0.53786009 0.18118403 1 0 0.143657 0 3.701886 0 0 0.111359 0 3.957999 0 0 0.119628 0 3.975561 0 0 0.052385 0.105988 0 3.945407 0
|
| 116 |
+
C C68 1 0.80645429 0.73010256 0.54590507 1 0 0.726496 0 3.876374 0 0 0.690294 0 4.163466 0 0 0.723163 0 4.157905 0 0 0.18942 0.667769 0 4.166913 0
|
| 117 |
+
C C69 1 0.19354605 0.23010314 0.04590403 1 0 0.726601 0 3.876296 0 0 0.690327 0 4.163477 0 0 0.723194 0 4.157918 0 0 0.189422 0.667799 0 4.166931 0
|
| 118 |
+
C C70 1 0.80382125 0.19145435 0.35990717 1 0 0.72756 0 3.874317 0 0 0.690872 0 4.161145 0 0 0.723748 0 4.155558 0 0 0.1908 0.668314 0 4.164684 0
|
| 119 |
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C C71 1 0.19617624 0.69145260 0.85990887 1 0 0.727556 0 3.874287 0 0 0.6909 0 4.161069 0 0 0.723773 0 4.155485 0 0 0.190852 0.668352 0 4.164591 0
|
| 120 |
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C C72 1 0.87822847 0.86719685 0.60603967 1 0 -0.448023 0 3.668415 0 0 -0.521044 0 3.899823 0 0 -0.528094 0 3.90271 0 0 -0.251224 -0.515883 0 3.89766 0
|
| 121 |
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C C73 1 0.12177076 0.36719646 0.10603740 1 0 -0.448051 0 3.66857 0 0 -0.521027 0 3.899966 0 0 -0.528075 0 3.902854 0 0 -0.251203 -0.515866 0 3.8978 0
|
| 122 |
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C C74 1 0.86567721 0.04694603 0.30555756 1 0 -0.449617 0 3.667221 0 0 -0.519743 0 3.896768 0 0 -0.527041 0 3.899193 0 0 -0.251526 -0.51449 0 3.894735 0
|
| 123 |
+
C C75 1 0.13432366 0.54694438 0.80555906 1 0 -0.449567 0 3.667228 0 0 -0.519708 0 3.896765 0 0 -0.527002 0 3.899188 0 0 -0.251487 -0.51445 0 3.894724 0
|
| 124 |
+
N N76 1 0.31736191 0.89647023 0.14775178 1 0 -0.338583 0 3.278391 0 0 -0.261281 0 3.543986 0 0 -0.282093 0 3.563761 0 0 -0.333643 -0.246824 0 3.530342 0
|
| 125 |
+
N N77 1 0.68264079 0.39646955 0.64775004 1 0 -0.338666 0 3.278607 0 0 -0.261353 0 3.544191 0 0 -0.282163 0 3.563966 0 0 -0.3337 -0.246899 0 3.530542 0
|
| 126 |
+
N N78 1 0.20183286 0.58824346 0.48662744 1 0 -0.499458 0 3.293351 0 0 -0.437606 0 3.547853 0 0 -0.45912 0 3.551682 0 0 -0.439177 -0.424533 0 3.545067 0
|
| 127 |
+
N N79 1 0.79816435 0.08824694 0.98662644 1 0 -0.499511 0 3.293425 0 0 -0.437656 0 3.547908 0 0 -0.459178 0 3.551739 0 0 -0.43922 -0.424585 0 3.54512 0
|
| 128 |
+
N N80 1 0.20264957 0.34137188 0.41837837 1 0 -0.494692 0 3.291096 0 0 -0.434181 0 3.547543 0 0 -0.455877 0 3.55229 0 0 -0.438606 -0.421058 0 3.54423 0
|
| 129 |
+
N N81 1 0.79734900 0.84137238 0.91837582 1 0 -0.49462 0 3.291161 0 0 -0.43412 0 3.547594 0 0 -0.455815 0 3.552339 0 0 -0.438595 -0.420992 0 3.544274 0
|
| 130 |
+
N N82 1 0.31762983 0.03063121 0.75307051 1 0 -0.337305 0 3.281709 0 0 -0.259595 0 3.547676 0 0 -0.280386 0 3.567049 0 0 -0.33387 -0.245076 0 3.53412 0
|
| 131 |
+
N N83 1 0.68237194 0.53063344 0.25306900 1 0 -0.337395 0 3.281697 0 0 -0.259681 0 3.547669 0 0 -0.280472 0 3.567042 0 0 -0.333949 -0.245155 0 3.534106 0
|
| 132 |
+
O O84 1 0.41973527 0.46579703 0.45091106 1 0 -0.666914 0 2.041405 0 0 -0.599443 0 2.310947 0 0 -0.624332 0 2.296617 0 0 -0.334952 -0.582556 0 2.320009 0
|
| 133 |
+
O O85 1 0.58026541 0.96579574 0.95091222 1 0 -0.66687 0 2.041361 0 0 -0.599371 0 2.310857 0 0 -0.62427 0 2.296539 0 0 -0.334901 -0.582485 0 2.319928 0
|
| 134 |
+
O O86 1 0.66618793 0.72176161 0.53770284 1 0 -0.648443 0 1.904858 0 0 -0.592281 0 2.133762 0 0 -0.61911 0 2.124793 0 0 -0.335632 -0.573986 0 2.138788 0
|
| 135 |
+
O O87 1 0.33381239 0.22176088 0.03770215 1 0 -0.648497 0 1.904859 0 0 -0.592308 0 2.133798 0 0 -0.619136 0 2.124829 0 0 -0.335622 -0.574008 0 2.138831 0
|
| 136 |
+
O O88 1 0.89210868 0.62497303 0.50477650 1 0 -0.686487 0 1.956717 0 0 -0.623136 0 2.191857 0 0 -0.651303 0 2.181985 0 0 -0.343775 -0.603222 0 2.19773 0
|
| 137 |
+
O O89 1 0.10789169 0.12497483 0.00477346 1 0 -0.686511 0 1.956702 0 0 -0.623125 0 2.191861 0 0 -0.651292 0 2.18199 0 0 -0.343773 -0.603202 0 2.197728 0
|
| 138 |
+
O O90 1 0.66391489 0.20581981 0.37031980 1 0 -0.65168 0 1.923528 0 0 -0.593217 0 2.154964 0 0 -0.620809 0 2.146197 0 0 -0.335116 -0.574432 0 2.159991 0
|
| 139 |
+
O O91 1 0.33608374 0.70581675 0.87032184 1 0 -0.651712 0 1.923428 0 0 -0.593275 0 2.154892 0 0 -0.620853 0 2.146094 0 0 -0.335172 -0.574493 0 2.15992 0
|
| 140 |
+
O O92 1 0.89405307 0.29594918 0.39132281 1 0 -0.685432 0 1.952476 0 0 -0.623043 0 2.187052 0 0 -0.650375 0 2.176934 0 0 -0.34097 -0.603713 0 2.193461 0
|
| 141 |
+
O O93 1 0.10594658 0.79594866 0.89132341 1 0 -0.685412 0 1.952545 0 0 -0.623028 0 2.187098 0 0 -0.650369 0 2.176997 0 0 -0.340961 -0.603706 0 2.193519 0
|
qmof_database/relaxed_structures/qmof-b13bcc9.cif
ADDED
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_H3AuC3N2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.24561152
|
| 5 |
+
_cell_length_b 10.94020630
|
| 6 |
+
_cell_length_c 14.24044746
|
| 7 |
+
_cell_angle_alpha 89.99996132
|
| 8 |
+
_cell_angle_beta 90.00021641
|
| 9 |
+
_cell_angle_gamma 107.14168060
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural H3AuC3N2
|
| 12 |
+
_chemical_formula_sum 'H36 Au12 C36 N24'
|
| 13 |
+
_cell_volume 1227.54818938
|
| 14 |
+
_cell_formula_units_Z 12
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
H H0 1 0.00505371 0.42866738 0.26521839 1 0 0.091347 0 0.969115 0 0 0.102565 0 1.037915 0 0 0.104185 0 1.036156 0 0 0.111417 0.101294 0 1.039438 0
|
| 49 |
+
H H1 1 0.99494949 0.07133252 0.76521157 1 0 0.091441 0 0.969007 0 0 0.102604 0 1.037862 0 0 0.104223 0 1.036103 0 0 0.111432 0.101332 0 1.039385 0
|
| 50 |
+
H H2 1 0.99495028 0.57133366 0.73478754 1 0 0.091432 0 0.969002 0 0 0.102589 0 1.037873 0 0 0.104208 0 1.036115 0 0 0.111428 0.101318 0 1.039396 0
|
| 51 |
+
H H3 1 0.00505133 0.92866660 0.23478733 1 0 0.091419 0 0.969037 0 0 0.102575 0 1.037917 0 0 0.1042 0 1.036143 0 0 0.111414 0.101304 0 1.039441 0
|
| 52 |
+
H H4 1 0.13450400 0.63094894 0.14498349 1 0 0.124145 0 0.988042 0 0 0.132555 0 1.048621 0 0 0.134348 0 1.050681 0 0 0.102571 0.131224 0 1.047393 0
|
| 53 |
+
H H5 1 0.86549700 0.86905126 0.64497764 1 0 0.124118 0 0.988074 0 0 0.13253 0 1.048659 0 0 0.13432 0 1.050722 0 0 0.102557 0.131214 0 1.047413 0
|
| 54 |
+
H H6 1 0.86549877 0.36905210 0.85502103 1 0 0.124136 0 0.988026 0 0 0.132547 0 1.048607 0 0 0.134339 0 1.050669 0 0 0.102559 0.131232 0 1.047359 0
|
| 55 |
+
H H7 1 0.13450381 0.13094786 0.35502126 1 0 0.124112 0 0.988069 0 0 0.132524 0 1.048651 0 0 0.134316 0 1.050714 0 0 0.102554 0.13121 0 1.047405 0
|
| 56 |
+
H H8 1 0.88497164 0.75412057 0.14195417 1 0 0.082263 0 0.989548 0 0 0.091427 0 1.064677 0 0 0.093787 0 1.060971 0 0 0.102019 0.089501 0 1.067727 0
|
| 57 |
+
H H9 1 0.11502860 0.74587772 0.64195237 1 0 0.082276 0 0.989561 0 0 0.09149 0 1.064632 0 0 0.093853 0 1.060922 0 0 0.102034 0.089565 0 1.067682 0
|
| 58 |
+
H H10 1 0.11502759 0.24587759 0.85804684 1 0 0.082271 0 0.989577 0 0 0.091471 0 1.064663 0 0 0.093833 0 1.060955 0 0 0.102032 0.089546 0 1.067711 0
|
| 59 |
+
H H11 1 0.88497502 0.25412237 0.35804723 1 0 0.082285 0 0.989583 0 0 0.091477 0 1.06468 0 0 0.09384 0 1.06097 0 0 0.102034 0.089553 0 1.067729 0
|
| 60 |
+
H H12 1 0.38872691 0.89211633 0.28040500 1 0 0.076689 0 1.008096 0 0 0.078295 0 1.097461 0 0 0.082049 0 1.091371 0 0 0.090404 0.075769 0 1.101528 0
|
| 61 |
+
H H13 1 0.61127210 0.60788586 0.78040576 1 0 0.076702 0 1.008139 0 0 0.078324 0 1.097489 0 0 0.08208 0 1.091395 0 0 0.090409 0.075798 0 1.101554 0
|
| 62 |
+
H H14 1 0.61127100 0.10788469 0.71959320 1 0 0.076681 0 1.008157 0 0 0.078315 0 1.097498 0 0 0.082069 0 1.091405 0 0 0.090407 0.075789 0 1.101562 0
|
| 63 |
+
H H15 1 0.38872908 0.39211422 0.21959314 1 0 0.076701 0 1.008139 0 0 0.078326 0 1.097484 0 0 0.082077 0 1.091397 0 0 0.090411 0.0758 0 1.101548 0
|
| 64 |
+
H H16 1 0.12362055 0.88807315 0.39854637 1 0 0.116809 0 0.983976 0 0 0.13166 0 1.035945 0 0 0.133573 0 1.03729 0 0 0.104672 0.130594 0 1.034496 0
|
| 65 |
+
H H17 1 0.87638011 0.61192816 0.89854770 1 0 0.116753 0 0.984048 0 0 0.131607 0 1.036024 0 0 0.133518 0 1.037371 0 0 0.104659 0.13054 0 1.034572 0
|
| 66 |
+
H H18 1 0.87637820 0.11192692 0.60145253 1 0 0.116797 0 0.983959 0 0 0.131649 0 1.035935 0 0 0.133561 0 1.037279 0 0 0.104663 0.130582 0 1.034484 0
|
| 67 |
+
H H19 1 0.12362145 0.38807287 0.10145190 1 0 0.11683 0 0.984012 0 0 0.131683 0 1.035976 0 0 0.133597 0 1.037318 0 0 0.104688 0.130615 0 1.034527 0
|
| 68 |
+
H H20 1 0.04862666 0.64922692 0.48323962 1 0 0.081489 0 0.982186 0 0 0.089401 0 1.061209 0 0 0.092321 0 1.056802 0 0 0.098769 0.087123 0 1.064542 0
|
| 69 |
+
H H21 1 0.95137653 0.85077636 0.98323958 1 0 0.081471 0 0.982164 0 0 0.089378 0 1.061207 0 0 0.092298 0 1.056799 0 0 0.098734 0.087099 0 1.064539 0
|
| 70 |
+
H H22 1 0.95137320 0.35077602 0.51676069 1 0 0.081472 0 0.9822 0 0 0.089396 0 1.061197 0 0 0.092315 0 1.056791 0 0 0.098752 0.087116 0 1.06453 0
|
| 71 |
+
H H23 1 0.04862503 0.14922467 0.01676002 1 0 0.081472 0 0.982193 0 0 0.089384 0 1.061226 0 0 0.092304 0 1.056818 0 0 0.098735 0.087104 0 1.064558 0
|
| 72 |
+
H H24 1 0.12686950 0.21367004 0.57419693 1 0 0.097552 0 0.980692 0 0 0.112373 0 1.038879 0 0 0.113614 0 1.038165 0 0 0.113636 0.111261 0 1.039606 0
|
| 73 |
+
H H25 1 0.87312622 0.28633259 0.07419658 1 0 0.097585 0 0.980714 0 0 0.112405 0 1.038901 0 0 0.113642 0 1.038184 0 0 0.113653 0.111296 0 1.039623 0
|
| 74 |
+
H H26 1 0.87312646 0.78632907 0.42580338 1 0 0.097575 0 0.980707 0 0 0.112408 0 1.038884 0 0 0.113646 0 1.038167 0 0 0.113637 0.111301 0 1.039609 0
|
| 75 |
+
H H27 1 0.12686963 0.71366938 0.92580373 1 0 0.097583 0 0.980732 0 0 0.112407 0 1.038916 0 0 0.113647 0 1.0382 0 0 0.113643 0.111295 0 1.03964 0
|
| 76 |
+
H H28 1 0.25542390 0.00914911 0.56364127 1 0 0.11529 0 0.997802 0 0 0.126237 0 1.057123 0 0 0.127862 0 1.059433 0 0 0.100275 0.125114 0 1.05578 0
|
| 77 |
+
H H29 1 0.74457259 0.49085256 0.06364054 1 0 0.115293 0 0.997812 0 0 0.126251 0 1.057115 0 0 0.127876 0 1.059424 0 0 0.100268 0.125128 0 1.055772 0
|
| 78 |
+
H H30 1 0.74457206 0.99084999 0.43635903 1 0 0.115255 0 0.997855 0 0 0.126233 0 1.057147 0 0 0.127857 0 1.059457 0 0 0.100257 0.12511 0 1.055804 0
|
| 79 |
+
H H31 1 0.25542691 0.50914943 0.93635766 1 0 0.115299 0 0.997831 0 0 0.126268 0 1.057123 0 0 0.127893 0 1.059431 0 0 0.100271 0.125144 0 1.05578 0
|
| 80 |
+
H H32 1 0.52651023 0.09301213 0.44055482 1 0 0.098472 0 0.960871 0 0 0.11164 0 1.022649 0 0 0.11318 0 1.021426 0 0 0.114183 0.110669 0 1.023042 0
|
| 81 |
+
H H33 1 0.47348454 0.40698499 0.94055232 1 0 0.098482 0 0.960856 0 0 0.111651 0 1.022628 0 0 0.113189 0 1.021408 0 0 0.114193 0.110681 0 1.023015 0
|
| 82 |
+
H H34 1 0.47348694 0.90698698 0.55944689 1 0 0.098475 0 0.960839 0 0 0.111651 0 1.022609 0 0 0.113209 0 1.021365 0 0 0.114182 0.11068 0 1.022999 0
|
| 83 |
+
H H35 1 0.52651786 0.59301509 0.05944307 1 0 0.098477 0 0.960911 0 0 0.111672 0 1.022642 0 0 0.113223 0 1.021405 0 0 0.114202 0.110702 0 1.023029 0
|
| 84 |
+
Au Au36 1 0.62653156 0.38416636 0.35788260 1 0 0.15066 0 2.285277 0 0 0.052921 0 2.811842 0 0 0.072242 0 2.773312 0 0 0.384151 0.039496 0 2.840887 0
|
| 85 |
+
Au Au37 1 0.37346947 0.11583264 0.85788072 1 0 0.1507 0 2.285282 0 0 0.052941 0 2.811879 0 0 0.072266 0 2.773345 0 0 0.384179 0.039524 0 2.840923 0
|
| 86 |
+
Au Au38 1 0.37346926 0.61583276 0.64211911 1 0 0.15072 0 2.285266 0 0 0.052952 0 2.811836 0 0 0.072264 0 2.773302 0 0 0.384184 0.039547 0 2.840888 0
|
| 87 |
+
Au Au39 1 0.62653135 0.88416648 0.14211818 1 0 0.150683 0 2.285255 0 0 0.052923 0 2.811824 0 0 0.072245 0 2.773292 0 0 0.384167 0.03951 0 2.840873 0
|
| 88 |
+
Au Au40 1 0.55734223 0.65801027 0.28243328 1 0 0.175913 0 2.172423 0 0 0.067805 0 2.673557 0 0 0.085993 0 2.641975 0 0 0.384755 0.05514 0 2.697522 0
|
| 89 |
+
Au Au41 1 0.44265886 0.84199098 0.78243284 1 0 0.175878 0 2.172441 0 0 0.067744 0 2.673564 0 0 0.085942 0 2.641992 0 0 0.384742 0.055079 0 2.697525 0
|
| 90 |
+
Au Au42 1 0.44265970 0.34199172 0.71756633 1 0 0.175837 0 2.172445 0 0 0.067725 0 2.673607 0 0 0.085932 0 2.642017 0 0 0.384748 0.055058 0 2.697568 0
|
| 91 |
+
Au Au43 1 0.55734037 0.15800719 0.21756676 1 0 0.175882 0 2.172445 0 0 0.067786 0 2.673565 0 0 0.085991 0 2.641977 0 0 0.38476 0.055121 0 2.697529 0
|
| 92 |
+
Au Au44 1 0.28844558 0.46593632 0.44162255 1 0 0.163841 0 2.138461 0 0 0.052045 0 2.633462 0 0 0.072363 0 2.599906 0 0 0.377479 0.037244 0 2.656366 0
|
| 93 |
+
Au Au45 1 0.71155591 0.03406559 0.94162357 1 0 0.163902 0 2.138472 0 0 0.052119 0 2.633481 0 0 0.072436 0 2.599924 0 0 0.377514 0.037322 0 2.656385 0
|
| 94 |
+
Au Au46 1 0.71155196 0.53406375 0.55837705 1 0 0.163882 0 2.13848 0 0 0.052105 0 2.633488 0 0 0.072426 0 2.599924 0 0 0.377513 0.037309 0 2.656393 0
|
| 95 |
+
Au Au47 1 0.28844686 0.96593544 0.05837604 1 0 0.163896 0 2.138514 0 0 0.052111 0 2.633509 0 0 0.072421 0 2.599962 0 0 0.377512 0.037312 0 2.656414 0
|
| 96 |
+
C C48 1 0.95110899 0.50326425 0.24331419 1 0 0.032257 0 3.717564 0 0 -0.009875 0 3.975985 0 0 -0.001783 0 3.993434 0 0 0.00304 -0.014905 0 3.963974 0
|
| 97 |
+
C C49 1 0.04889315 0.99673411 0.74331071 1 0 0.032197 0 3.717568 0 0 -0.009882 0 3.976003 0 0 -0.001789 0 3.993452 0 0 0.003039 -0.014912 0 3.963991 0
|
| 98 |
+
C C50 1 0.04889304 0.49673488 0.75668893 1 0 0.032184 0 3.717524 0 0 -0.009896 0 3.975955 0 0 -0.001803 0 3.993402 0 0 0.00302 -0.014929 0 3.963945 0
|
| 99 |
+
C C51 1 0.95110925 0.00326597 0.25668890 1 0 0.032168 0 3.717574 0 0 -0.009919 0 3.976006 0 0 -0.001826 0 3.993459 0 0 0.003042 -0.01495 0 3.963999 0
|
| 100 |
+
C C52 1 0.01489163 0.60609306 0.18231435 1 0 -0.195249 0 3.769893 0 0 -0.204313 0 4.019328 0 0 -0.213103 0 4.041232 0 0 -0.1223 -0.19856 0 4.004393 0
|
| 101 |
+
C C53 1 0.98510851 0.89390430 0.68231086 1 0 -0.195233 0 3.769986 0 0 -0.204282 0 4.019395 0 0 -0.213072 0 4.041302 0 0 -0.122309 -0.198545 0 4.004446 0
|
| 102 |
+
C C54 1 0.98511003 0.39390510 0.81768736 1 0 -0.195205 0 3.769908 0 0 -0.204254 0 4.019314 0 0 -0.213043 0 4.041218 0 0 -0.122256 -0.198517 0 4.00436 0
|
| 103 |
+
C C55 1 0.01489352 0.10609483 0.31768734 1 0 -0.195187 0 3.769899 0 0 -0.204245 0 4.019322 0 0 -0.213034 0 4.041228 0 0 -0.122289 -0.198508 0 4.004375 0
|
| 104 |
+
C C56 1 0.89142870 0.67026205 0.18072405 1 0 0.008328 0 3.747019 0 0 -0.02926 0 4.00293 0 0 -0.021764 0 4.019823 0 0 -0.003339 -0.033712 0 3.991242 0
|
| 105 |
+
C C57 1 0.10857264 0.82973531 0.68072149 1 0 0.008263 0 3.747003 0 0 -0.029363 0 4.002913 0 0 -0.021869 0 4.019804 0 0 -0.003335 -0.033816 0 3.991227 0
|
| 106 |
+
C C58 1 0.10857296 0.32973612 0.81927696 1 0 0.008188 0 3.747094 0 0 -0.029415 0 4.003029 0 0 -0.021921 0 4.019923 0 0 -0.003381 -0.033868 0 3.991338 0
|
| 107 |
+
C C59 1 0.89143013 0.17026573 0.31927882 1 0 0.008283 0 3.746898 0 0 -0.029323 0 4.002822 0 0 -0.021827 0 4.019709 0 0 -0.003324 -0.033776 0 3.99114 0
|
| 108 |
+
C C60 1 0.31844145 0.81737406 0.32782059 1 0 0.033346 0 3.73048 0 0 -0.004051 0 3.987736 0 0 0.003075 0 4.004829 0 0 0.000321 -0.009187 0 3.975824 0
|
| 109 |
+
C C61 1 0.68155752 0.68262721 0.82782146 1 0 0.033314 0 3.730597 0 0 -0.004133 0 3.98784 0 0 0.003002 0 4.004945 0 0 0.000306 -0.009267 0 3.975922 0
|
| 110 |
+
C C62 1 0.68155646 0.18262697 0.67217901 1 0 0.033312 0 3.730652 0 0 -0.004123 0 3.987893 0 0 0.003008 0 4.005006 0 0 0.000303 -0.009257 0 3.97597 0
|
| 111 |
+
C C63 1 0.31844367 0.31737287 0.17217814 1 0 0.033298 0 3.730535 0 0 -0.004126 0 3.98777 0 0 0.002999 0 4.004899 0 0 0.000298 -0.009259 0 3.97585 0
|
| 112 |
+
C C64 1 0.18301197 0.81314609 0.38775887 1 0 -0.216468 0 3.801227 0 0 -0.223774 0 4.043898 0 0 -0.233719 0 4.068203 0 0 -0.127041 -0.217025 0 4.025961 0
|
| 113 |
+
C C65 1 0.81698741 0.68685522 0.88775933 1 0 -0.216474 0 3.801287 0 0 -0.223775 0 4.043955 0 0 -0.233721 0 4.068266 0 0 -0.127074 -0.217025 0 4.026012 0
|
| 114 |
+
C C66 1 0.81698399 0.18685302 0.61224073 1 0 -0.21652 0 3.801242 0 0 -0.223825 0 4.043919 0 0 -0.233773 0 4.06823 0 0 -0.127063 -0.217075 0 4.025975 0
|
| 115 |
+
C C67 1 0.18301452 0.31314677 0.11223957 1 0 -0.216544 0 3.801181 0 0 -0.223847 0 4.043867 0 0 -0.233794 0 4.068171 0 0 -0.12707 -0.217098 0 4.025926 0
|
| 116 |
+
C C68 1 0.14541407 0.69400126 0.43183191 1 0 0.01629 0 3.749225 0 0 -0.02431 0 4.010177 0 0 -0.017504 0 4.028681 0 0 -0.004192 -0.027609 0 3.996641 0
|
| 117 |
+
C C69 1 0.85458803 0.80600008 0.93183169 1 0 0.016377 0 3.749113 0 0 -0.024233 0 4.010068 0 0 -0.017422 0 4.028556 0 0 -0.004142 -0.027534 0 3.996531 0
|
| 118 |
+
C C70 1 0.85458469 0.30599881 0.56816839 1 0 0.016347 0 3.749204 0 0 -0.024251 0 4.010158 0 0 -0.017441 0 4.028651 0 0 -0.00417 -0.027552 0 3.99662 0
|
| 119 |
+
C C71 1 0.14541474 0.19400095 0.06816721 1 0 0.01637 0 3.74924 0 0 -0.024243 0 4.010191 0 0 -0.017431 0 4.028683 0 0 -0.004163 -0.027543 0 3.996652 0
|
| 120 |
+
C C72 1 0.23253748 0.20252437 0.53368427 1 0 0.014449 0 3.752072 0 0 -0.025633 0 4.010576 0 0 -0.016797 0 4.025765 0 0 -0.004929 -0.030788 0 3.999825 0
|
| 121 |
+
C C73 1 0.76745480 0.29747631 0.03368580 1 0 0.014298 0 3.75223 0 0 -0.025792 0 4.01077 0 0 -0.016952 0 4.025955 0 0 -0.004977 -0.030949 0 4.000023 0
|
| 122 |
+
C C74 1 0.76746165 0.79747665 0.46631744 1 0 0.014339 0 3.751998 0 0 -0.02576 0 4.010532 0 0 -0.016916 0 4.025713 0 0 -0.004933 -0.030916 0 3.999788 0
|
| 123 |
+
C C75 1 0.23253630 0.70252278 0.96631662 1 0 0.014433 0 3.752103 0 0 -0.025655 0 4.01061 0 0 -0.016816 0 4.025794 0 0 -0.004898 -0.030808 0 3.999855 0
|
| 124 |
+
C C76 1 0.30021745 0.09995281 0.52750128 1 0 -0.208013 0 3.794206 0 0 -0.220266 0 4.050845 0 0 -0.229782 0 4.072423 0 0 -0.126607 -0.214313 0 4.035538 0
|
| 125 |
+
C C77 1 0.69977879 0.40004883 0.02750050 1 0 -0.207903 0 3.794153 0 0 -0.220157 0 4.050769 0 0 -0.229669 0 4.072344 0 0 -0.126543 -0.214205 0 4.035461 0
|
| 126 |
+
C C78 1 0.69978046 0.90004821 0.47250113 1 0 -0.207887 0 3.794119 0 0 -0.220159 0 4.050732 0 0 -0.229674 0 4.072314 0 0 -0.126541 -0.214204 0 4.035423 0
|
| 127 |
+
C C79 1 0.30021912 0.59995219 0.97249911 1 0 -0.208055 0 3.794274 0 0 -0.220326 0 4.050908 0 0 -0.229841 0 4.072486 0 0 -0.12662 -0.214372 0 4.035595 0
|
| 128 |
+
C C80 1 0.43738873 0.14093259 0.46594998 1 0 0.028885 0 3.721596 0 0 -0.012384 0 3.980887 0 0 -0.003894 0 3.997554 0 0 0.002499 -0.017498 0 3.96808 0
|
| 129 |
+
C C81 1 0.56260733 0.35906741 0.96594910 1 0 0.028854 0 3.721624 0 0 -0.012427 0 3.980927 0 0 -0.003936 0 3.997595 0 0 0.002478 -0.017531 0 3.96812 0
|
| 130 |
+
C C82 1 0.56260760 0.85906747 0.53405032 1 0 0.028883 0 3.721579 0 0 -0.012427 0 3.980867 0 0 -0.00396 0 3.997521 0 0 0.002482 -0.017518 0 3.968071 0
|
| 131 |
+
C C83 1 0.43739264 0.64093266 0.03404840 1 0 0.028913 0 3.72162 0 0 -0.012379 0 3.980903 0 0 -0.003899 0 3.997563 0 0 0.002493 -0.01748 0 3.968102 0
|
| 132 |
+
N N84 1 0.79876665 0.50635599 0.27633124 1 0 -0.147933 0 3.450606 0 0 -0.06692 0 3.726255 0 0 -0.083182 0 3.750521 0 0 -0.282448 -0.05565 0 3.709676 0
|
| 133 |
+
N N85 1 0.20123608 0.99364334 0.77632880 1 0 -0.147911 0 3.450646 0 0 -0.066894 0 3.726278 0 0 -0.083156 0 3.750545 0 0 -0.282459 -0.055625 0 3.709697 0
|
| 134 |
+
N N86 1 0.20123538 0.49364313 0.72367047 1 0 -0.147923 0 3.450563 0 0 -0.066893 0 3.726221 0 0 -0.083153 0 3.750483 0 0 -0.282453 -0.055624 0 3.709638 0
|
| 135 |
+
N N87 1 0.79876595 0.00635578 0.22367081 1 0 -0.147924 0 3.450556 0 0 -0.066888 0 3.726184 0 0 -0.083153 0 3.750455 0 0 -0.282471 -0.055618 0 3.709604 0
|
| 136 |
+
N N88 1 0.76168648 0.60933639 0.23790261 1 0 -0.154089 0 3.446244 0 0 -0.072062 0 3.719324 0 0 -0.08772 0 3.743406 0 0 -0.284091 -0.061474 0 3.703367 0
|
| 137 |
+
N N89 1 0.23831562 0.89066197 0.73790100 1 0 -0.154083 0 3.44625 0 0 -0.072067 0 3.719352 0 0 -0.087727 0 3.743437 0 0 -0.284106 -0.061481 0 3.703394 0
|
| 138 |
+
N N90 1 0.23831639 0.39066178 0.76209840 1 0 -0.153962 0 3.44619 0 0 -0.071999 0 3.71933 0 0 -0.087658 0 3.743416 0 0 -0.284087 -0.061412 0 3.703369 0
|
| 139 |
+
N N91 1 0.76168678 0.10933811 0.26209790 1 0 -0.154073 0 3.446218 0 0 -0.072098 0 3.719367 0 0 -0.087757 0 3.743453 0 0 -0.284109 -0.06151 0 3.70341 0
|
| 140 |
+
N N92 1 0.35942418 0.70712545 0.33576915 1 0 -0.137187 0 3.426167 0 0 -0.05465 0 3.693948 0 0 -0.069846 0 3.71791 0 0 -0.278166 -0.044399 0 3.678036 0
|
| 141 |
+
N N93 1 0.64057606 0.79287582 0.83576988 1 0 -0.137162 0 3.426016 0 0 -0.054528 0 3.69369 0 0 -0.069761 0 3.717693 0 0 -0.278141 -0.044279 0 3.677773 0
|
| 142 |
+
N N94 1 0.64057495 0.29287557 0.66423045 1 0 -0.137061 0 3.426135 0 0 -0.054482 0 3.693865 0 0 -0.069716 0 3.71787 0 0 -0.278126 -0.044232 0 3.677946 0
|
| 143 |
+
N N95 1 0.35942634 0.20712426 0.16422903 1 0 -0.137104 0 3.426029 0 0 -0.054529 0 3.693763 0 0 -0.06976 0 3.717763 0 0 -0.278171 -0.04428 0 3.677849 0
|
| 144 |
+
N N96 1 0.25302485 0.63123253 0.39994330 1 0 -0.146144 0 3.465396 0 0 -0.064021 0 3.737199 0 0 -0.080128 0 3.7621 0 0 -0.283081 -0.053361 0 3.719255 0
|
| 145 |
+
N N97 1 0.74697741 0.86876974 0.89994282 1 0 -0.146178 0 3.465316 0 0 -0.064093 0 3.737126 0 0 -0.080188 0 3.762033 0 0 -0.283084 -0.053433 0 3.71918 0
|
| 146 |
+
N N98 1 0.74697428 0.36876849 0.60005630 1 0 -0.146227 0 3.465456 0 0 -0.064129 0 3.737285 0 0 -0.080224 0 3.762192 0 0 -0.283111 -0.05347 0 3.719338 0
|
| 147 |
+
N N99 1 0.25302536 0.13123130 0.10005538 1 0 -0.146244 0 3.465453 0 0 -0.064121 0 3.737246 0 0 -0.080218 0 3.762154 0 0 -0.283077 -0.053461 0 3.7193 0
|
| 148 |
+
N N100 1 0.32323434 0.29863939 0.47817977 1 0 -0.153345 0 3.479425 0 0 -0.069717 0 3.753222 0 0 -0.085861 0 3.776455 0 0 -0.288146 -0.059044 0 3.736749 0
|
| 149 |
+
N N101 1 0.67676338 0.20136158 0.97817852 1 0 -0.153309 0 3.479624 0 0 -0.069694 0 3.753421 0 0 -0.085837 0 3.776651 0 0 -0.288155 -0.059024 0 3.736964 0
|
| 150 |
+
N N102 1 0.67676357 0.70136164 0.52182264 1 0 -0.153283 0 3.479457 0 0 -0.069702 0 3.753256 0 0 -0.085853 0 3.776483 0 0 -0.288155 -0.05902 0 3.736813 0
|
| 151 |
+
N N103 1 0.32323659 0.79863849 0.02182039 1 0 -0.15331 0 3.479502 0 0 -0.069697 0 3.753294 0 0 -0.085842 0 3.776525 0 0 -0.288167 -0.059021 0 3.736836 0
|
| 152 |
+
N N104 1 0.45009570 0.26098041 0.43711801 1 0 -0.149582 0 3.457561 0 0 -0.067686 0 3.726976 0 0 -0.083506 0 3.750497 0 0 -0.285837 -0.056898 0 3.711076 0
|
| 153 |
+
N N105 1 0.54990100 0.23901862 0.93711786 1 0 -0.149653 0 3.457658 0 0 -0.067732 0 3.727057 0 0 -0.083553 0 3.750578 0 0 -0.285885 -0.056965 0 3.711176 0
|
| 154 |
+
N N106 1 0.54990184 0.73901966 0.56288230 1 0 -0.149729 0 3.457639 0 0 -0.06773 0 3.726981 0 0 -0.083528 0 3.750486 0 0 -0.285895 -0.057002 0 3.711144 0
|
| 155 |
+
N N107 1 0.45009860 0.76098049 0.06288104 1 0 -0.149669 0 3.45762 0 0 -0.067732 0 3.727 0 0 -0.083552 0 3.750526 0 0 -0.285863 -0.056977 0 3.711134 0
|