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- qmof_database/relaxed_structures/qmof-00717e8.cif +177 -0
- qmof_database/relaxed_structures/qmof-075d3eb.cif +121 -0
- qmof_database/relaxed_structures/qmof-0d43f7f.cif +152 -0
- qmof_database/relaxed_structures/qmof-12afd16.cif +189 -0
- qmof_database/relaxed_structures/qmof-15fac80.cif +115 -0
- qmof_database/relaxed_structures/qmof-1f58054.cif +177 -0
- qmof_database/relaxed_structures/qmof-23596df.cif +497 -0
- qmof_database/relaxed_structures/qmof-27b7e03.cif +183 -0
- qmof_database/relaxed_structures/qmof-27ecb45.cif +120 -0
- qmof_database/relaxed_structures/qmof-2c2b9da.cif +417 -0
- qmof_database/relaxed_structures/qmof-2ff6d74.cif +143 -0
- qmof_database/relaxed_structures/qmof-336171b.cif +161 -0
- qmof_database/relaxed_structures/qmof-39e6de1.cif +119 -0
- qmof_database/relaxed_structures/qmof-3b8de98.cif +477 -0
- qmof_database/relaxed_structures/qmof-3c23f8c.cif +117 -0
- qmof_database/relaxed_structures/qmof-3fcd371.cif +267 -0
- qmof_database/relaxed_structures/qmof-406ecbb.cif +144 -0
- qmof_database/relaxed_structures/qmof-43df29f.cif +88 -0
- qmof_database/relaxed_structures/qmof-45780fc.cif +195 -0
- qmof_database/relaxed_structures/qmof-5a28a47.cif +137 -0
- qmof_database/relaxed_structures/qmof-5ab2ae6.cif +143 -0
- qmof_database/relaxed_structures/qmof-5b8487c.cif +264 -0
- qmof_database/relaxed_structures/qmof-5bc7a5e.cif +135 -0
- qmof_database/relaxed_structures/qmof-61cbd6c.cif +100 -0
- qmof_database/relaxed_structures/qmof-62da067.cif +160 -0
- qmof_database/relaxed_structures/qmof-63ed72f.cif +187 -0
- qmof_database/relaxed_structures/qmof-66d7aed.cif +159 -0
- qmof_database/relaxed_structures/qmof-67f79ac.cif +95 -0
- qmof_database/relaxed_structures/qmof-69fd34d.cif +89 -0
- qmof_database/relaxed_structures/qmof-763d52f.cif +141 -0
- qmof_database/relaxed_structures/qmof-7ce0736.cif +169 -0
- qmof_database/relaxed_structures/qmof-831f088.cif +175 -0
- qmof_database/relaxed_structures/qmof-8411c83.cif +123 -0
- qmof_database/relaxed_structures/qmof-855f474.cif +181 -0
- qmof_database/relaxed_structures/qmof-86c9f74.cif +100 -0
- qmof_database/relaxed_structures/qmof-8a1ead5.cif +67 -0
- qmof_database/relaxed_structures/qmof-8e57ccd.cif +139 -0
- qmof_database/relaxed_structures/qmof-9443441.cif +139 -0
- qmof_database/relaxed_structures/qmof-95aa0a6.cif +123 -0
- qmof_database/relaxed_structures/qmof-983793a.cif +241 -0
- qmof_database/relaxed_structures/qmof-98d6115.cif +101 -0
- qmof_database/relaxed_structures/qmof-9964e9d.cif +155 -0
- qmof_database/relaxed_structures/qmof-9b8979a.cif +157 -0
- qmof_database/relaxed_structures/qmof-9c2bfdc.cif +124 -0
- qmof_database/relaxed_structures/qmof-9f77e33.cif +98 -0
- qmof_database/relaxed_structures/qmof-a04cf5a.cif +100 -0
- qmof_database/relaxed_structures/qmof-a1cd150.cif +115 -0
- qmof_database/relaxed_structures/qmof-a2e38a3.cif +137 -0
- qmof_database/relaxed_structures/qmof-ac1272b.cif +195 -0
- qmof_database/relaxed_structures/qmof-ad9bb85.cif +261 -0
qmof_database/relaxed_structures/qmof-00717e8.cif
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CoH11C18(NO2)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 11.32852639
|
| 5 |
+
_cell_length_b 13.16513979
|
| 6 |
+
_cell_length_c 17.35513656
|
| 7 |
+
_cell_angle_alpha 89.98292942
|
| 8 |
+
_cell_angle_beta 90.15229176
|
| 9 |
+
_cell_angle_gamma 92.72728725
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CoH11C18(NO2)2
|
| 12 |
+
_chemical_formula_sum 'Co4 H44 C72 N8 O16'
|
| 13 |
+
_cell_volume 2585.43246477
|
| 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 |
+
Co Co0 1 0.46590676 0.53813903 0.38667939 1 1.299045 2.597036 0.685047 0.878241 2.861866 2.579009 2.575
|
| 35 |
+
Co Co1 1 0.53501422 0.96191020 0.88684002 1 1.308033 2.609151 0.685005 0.878872 2.874957 2.577873 2.588
|
| 36 |
+
Co Co2 1 0.53409905 0.46186300 0.61331684 1 1.298958 -2.596783 0.685193 0.878403 -3.022021 2.578707 -2.575
|
| 37 |
+
Co Co3 1 0.46497393 0.03809104 0.11317291 1 1.308526 2.609021 0.685066 0.879029 2.874821 2.577806 2.587
|
| 38 |
+
H H4 1 0.53027563 0.73683032 0.67838441 1 0.13006 0.000524 0.110394 0.128306 0.00036 1.001661 0.0
|
| 39 |
+
H H5 1 0.46917210 0.76306459 0.17823604 1 0.129156 0.00078 0.110331 0.12803 0.000404 1.001832 0.0
|
| 40 |
+
H H6 1 0.46971740 0.26316332 0.32162392 1 0.130179 0.000736 0.110354 0.128164 0.000404 1.001864 0.0
|
| 41 |
+
H H7 1 0.53082955 0.23690931 0.82174060 1 0.128992 -0.000482 0.110265 0.128009 -0.00038 1.001704 0.0
|
| 42 |
+
H H8 1 0.51268925 0.05469720 0.63095837 1 0.100849 0.000698 0.106093 0.115772 0.000445 1.015752 0.0
|
| 43 |
+
H H9 1 0.48662769 0.44526305 0.13082435 1 0.098806 0.000686 0.106029 0.115204 0.000427 1.015874 0.0
|
| 44 |
+
H H10 1 0.48728332 0.94530932 0.36907414 1 0.10105 0.000726 0.10616 0.115816 0.000457 1.015822 0.0
|
| 45 |
+
H H11 1 0.51341429 0.55472234 0.86915348 1 0.09893 -0.000778 0.106043 0.115155 -0.000511 1.015845 0.0
|
| 46 |
+
H H12 1 0.49166355 0.83521454 0.44421341 1 0.080801 0.000181 0.107063 0.116503 2e-05 1.01598 0.0
|
| 47 |
+
H H13 1 0.50869341 0.66492395 0.94422893 1 0.08127 0.000194 0.107179 0.116629 5.8e-05 1.014802 0.0
|
| 48 |
+
H H14 1 0.50836051 0.16481491 0.55580185 1 0.080306 -0.000237 0.106997 0.116365 -9.1e-05 1.015968 0.0
|
| 49 |
+
H H15 1 0.49131430 0.33508113 0.05575463 1 0.081034 0.000259 0.107152 0.116634 5.3e-05 1.015092 0.0
|
| 50 |
+
H H16 1 0.26337839 0.38711601 0.35520977 1 0.12833 0.001514 0.123962 0.101766 0.000449 0.98421 0.001
|
| 51 |
+
H H17 1 0.73701555 0.11297569 0.85505244 1 0.130742 0.001592 0.124095 0.101695 0.000505 0.984137 0.001
|
| 52 |
+
H H18 1 0.73661179 0.61290804 0.64478126 1 0.127956 -0.001516 0.124058 0.101874 -0.000495 0.984186 -0.001
|
| 53 |
+
H H19 1 0.26295319 0.88697532 0.14495645 1 0.13035 0.001586 0.124174 0.101784 0.000492 0.984317 0.001
|
| 54 |
+
H H20 1 0.04475017 0.37842176 0.35655460 1 0.052923 0.001006 0.106983 0.110151 0.00047 1.010141 0.0
|
| 55 |
+
H H21 1 0.95567177 0.12162786 0.85641404 1 0.051529 0.001004 0.107355 0.11048 0.000477 1.01006 0.0
|
| 56 |
+
H H22 1 0.95523814 0.62159924 0.64346236 1 0.052761 -0.00101 0.106918 0.110047 -0.000495 1.010104 0.0
|
| 57 |
+
H H23 1 0.04429318 0.87831782 0.14360406 1 0.05085 0.001 0.107232 0.110518 0.000475 1.009812 0.0
|
| 58 |
+
H H24 1 0.86784400 0.37614842 0.36396370 1 0.068563 0.000923 0.108139 0.111405 0.000446 1.007557 0.0
|
| 59 |
+
H H25 1 0.13264519 0.12392921 0.86404494 1 0.071392 0.000935 0.108372 0.111605 0.000455 1.007545 0.0
|
| 60 |
+
H H26 1 0.13218155 0.62387647 0.63603542 1 0.068298 -0.000929 0.108112 0.111315 -0.00047 1.007529 0.0
|
| 61 |
+
H H27 1 0.86734380 0.87607126 0.13596684 1 0.071178 0.000928 0.108369 0.111641 0.000451 1.007582 0.0
|
| 62 |
+
H H28 1 0.65133163 0.38509197 0.36047409 1 0.120225 0.001422 0.122302 0.094072 0.000361 0.996978 0.001
|
| 63 |
+
H H29 1 0.34913464 0.11483361 0.86058502 1 0.115656 0.001438 0.12213 0.093619 0.000363 0.997481 0.001
|
| 64 |
+
H H30 1 0.34869621 0.61492684 0.63950776 1 0.119825 -0.001433 0.122288 0.094043 -0.000421 0.997115 -0.001
|
| 65 |
+
H H31 1 0.65084947 0.88519271 0.13940024 1 0.11558 0.001424 0.122137 0.093639 0.000339 0.997816 0.001
|
| 66 |
+
H H32 1 0.66868353 0.69172870 0.41256326 1 0.089467 0.001504 0.122521 0.094806 0.000455 0.990668 0.001
|
| 67 |
+
H H33 1 0.33200702 0.80808734 0.91228030 1 0.129967 0.001454 0.122698 0.095161 0.000402 0.990547 0.001
|
| 68 |
+
H H34 1 0.33129672 0.30829230 0.58739837 1 0.088779 -0.001521 0.122473 0.094656 -0.000502 0.990876 -0.001
|
| 69 |
+
H H35 1 0.66803512 0.19192011 0.08764279 1 0.085788 0.001442 0.122741 0.095342 0.000411 0.990209 0.001
|
| 70 |
+
H H36 1 0.88636199 0.69827832 0.41655748 1 0.097714 0.00094 0.107884 0.110865 0.000453 1.008347 0.0
|
| 71 |
+
H H37 1 0.11435575 0.80166304 0.91628834 1 0.09527 0.000963 0.107779 0.110621 0.000467 1.009139 0.0
|
| 72 |
+
H H38 1 0.11361900 0.30175484 0.58345140 1 0.097818 -0.000943 0.107914 0.110888 -0.000475 1.008445 0.0
|
| 73 |
+
H H39 1 0.88567745 0.19830789 0.08365433 1 0.094594 0.000963 0.107767 0.110503 0.000467 1.009307 0.0
|
| 74 |
+
H H40 1 0.06271504 0.69575766 0.42427308 1 0.076595 0.000932 0.106607 0.109682 0.000443 1.009421 0.0
|
| 75 |
+
H H41 1 0.93823700 0.80428807 0.92392806 1 0.077475 0.000939 0.106573 0.109527 0.000454 1.010264 0.0
|
| 76 |
+
H H42 1 0.93730348 0.30426568 0.57578366 1 0.076073 -0.000934 0.106561 0.109684 -0.000466 1.00977 0.0
|
| 77 |
+
H H43 1 0.06175968 0.19567364 0.07608892 1 0.077969 0.000938 0.106586 0.109478 0.000453 1.010236 0.0
|
| 78 |
+
H H44 1 0.28045687 0.68952785 0.41811271 1 0.122358 0.001321 0.123096 0.102171 0.000284 0.99073 0.001
|
| 79 |
+
H H45 1 0.72043898 0.81040822 0.91782054 1 0.124372 0.001442 0.123264 0.102511 0.000377 0.99007 0.001
|
| 80 |
+
H H46 1 0.71956379 0.31048791 0.58188872 1 0.122636 -0.001334 0.123124 0.102268 -0.000321 0.990817 -0.001
|
| 81 |
+
H H47 1 0.27956197 0.18955047 0.08220047 1 0.124899 0.001457 0.123382 0.102613 0.000386 0.989954 0.001
|
| 82 |
+
C C48 1 0.50878380 0.66941246 0.52951230 1 1.531236 0.000383 0.214932 0.570387 -0.000226 4.215589 -0.001
|
| 83 |
+
C C49 1 0.49131183 0.83073294 0.02956251 1 1.528519 -0.000993 0.215522 0.570462 0.00143 4.214296 0.002
|
| 84 |
+
C C50 1 0.49121990 0.33059945 0.47049258 1 1.531413 -0.000323 0.214927 0.570223 -0.000233 4.215597 0.001
|
| 85 |
+
C C51 1 0.50867728 0.16926982 0.97044869 1 1.529575 -0.001073 0.215633 0.570594 0.0014 4.214005 0.002
|
| 86 |
+
C C52 1 0.51143428 0.77674793 0.55779390 1 -0.04413 0.001508 -0.027052 -0.047197 0.000714 4.034416 0.001
|
| 87 |
+
C C53 1 0.48839607 0.72327764 0.05773896 1 -0.0449 0.010148 -0.027064 -0.046872 0.005295 4.03364 0.008
|
| 88 |
+
C C54 1 0.48856912 0.22325790 0.44221962 1 -0.044392 -0.000165 -0.026995 -0.047144 -0.000218 4.034332 0.0
|
| 89 |
+
C C55 1 0.51160340 0.27672134 0.94225497 1 -0.045108 0.008559 -0.027009 -0.046864 0.004584 4.033478 0.007
|
| 90 |
+
C C56 1 0.52227193 0.79790387 0.63654199 1 0.010325 5.3e-05 -0.079855 -0.115703 0.00012 3.922399 0.0
|
| 91 |
+
C C57 1 0.47723520 0.70202926 0.13642885 1 0.014048 -0.000266 -0.079723 -0.115112 -3.9e-05 3.922513 0.0
|
| 92 |
+
C C58 1 0.47771690 0.20209357 0.36346921 1 0.010423 -0.000953 -0.079812 -0.115553 -0.00044 3.922954 -0.001
|
| 93 |
+
C C59 1 0.52277000 0.29794464 0.86355644 1 0.013809 0.001085 -0.079515 -0.115094 0.000447 3.921295 0.001
|
| 94 |
+
C C60 1 0.52086269 0.89884161 0.66150302 1 -0.079455 0.00393 -0.020149 -0.01983 0.002117 4.002277 0.003
|
| 95 |
+
C C61 1 0.47847310 0.60106392 0.16137052 1 -0.072826 0.004303 -0.019866 -0.019729 0.002298 4.002666 0.003
|
| 96 |
+
C C62 1 0.47912470 0.10116190 0.33850991 1 -0.079205 0.003121 -0.020161 -0.019794 0.001677 4.002556 0.002
|
| 97 |
+
C C63 1 0.52154509 0.39892218 0.83861304 1 -0.073153 -0.002854 -0.019837 -0.019427 -0.001642 4.001791 -0.002
|
| 98 |
+
C C64 1 0.52716240 0.92288167 0.74554613 1 1.507551 -0.005608 0.1874 0.539518 -0.002503 4.225099 -0.007
|
| 99 |
+
C C65 1 0.47218465 0.57694077 0.24537869 1 1.507818 -0.005766 0.187085 0.539345 -0.002642 4.224019 -0.007
|
| 100 |
+
C C66 1 0.47282683 0.07708915 0.25447660 1 1.505343 -0.005843 0.187143 0.539234 -0.002641 4.225342 -0.007
|
| 101 |
+
C C67 1 0.52779645 0.42307871 0.75460484 1 1.506775 0.006018 0.187144 0.539616 0.002344 4.223465 0.007
|
| 102 |
+
C C68 1 0.51259015 0.97765805 0.60797997 1 -0.007448 -0.000527 -0.078259 -0.1324 -0.000211 3.903624 0.0
|
| 103 |
+
C C69 1 0.48679828 0.52231964 0.10786699 1 -0.0139 -0.001564 -0.078207 -0.131773 -0.000778 3.904186 -0.001
|
| 104 |
+
C C70 1 0.48738865 0.02235001 0.39203756 1 -0.00731 -0.000302 -0.078323 -0.132615 -8.9e-05 3.904207 0.0
|
| 105 |
+
C C71 1 0.51323238 0.47766877 0.89211371 1 -0.012994 -0.000166 -0.078321 -0.131965 -0.000203 3.904124 0.0
|
| 106 |
+
C C72 1 0.50377606 0.95807295 0.52845963 1 -0.020969 0.000455 -0.011239 0.061157 0.00018 4.012279 0.0
|
| 107 |
+
C C73 1 0.49608139 0.54195890 0.02840123 1 -0.062186 0.00142 -0.011388 0.06065 0.000664 4.011698 0.001
|
| 108 |
+
C C74 1 0.49621774 0.04193514 0.47155157 1 -0.062903 0.00098 -0.011349 0.061274 0.000456 4.012433 0.001
|
| 109 |
+
C C75 1 0.50396155 0.45804474 0.97157948 1 -0.02095 -0.00024 -0.01136 0.060879 -0.0001 4.01153 0.0
|
| 110 |
+
C C76 1 0.50139578 0.85599234 0.50472965 1 -0.01421 -0.002171 -0.083481 -0.141084 -0.001253 3.924048 -0.001
|
| 111 |
+
C C77 1 0.49862756 0.64410331 0.00470155 1 -0.014303 -0.002595 -0.083406 -0.141034 -0.001425 3.92273 -0.002
|
| 112 |
+
C C78 1 0.49861596 0.14402111 0.49528618 1 -0.01401 -0.002411 -0.083379 -0.14092 -0.001321 3.923584 -0.001
|
| 113 |
+
C C79 1 0.50138834 0.35590635 0.99528605 1 -0.01328 0.002422 -0.083463 -0.141232 0.001267 3.923035 0.001
|
| 114 |
+
C C80 1 0.21430887 0.45359652 0.37001220 1 0.467133 -0.009617 0.049879 0.10085 -0.004826 3.94584 -0.006
|
| 115 |
+
C C81 1 0.78618377 0.04644550 0.86977222 1 0.475228 -0.009308 0.050232 0.101207 -0.004661 3.945687 -0.005
|
| 116 |
+
C C82 1 0.78567955 0.54642752 0.62998113 1 0.466707 0.009624 0.049797 0.10083 0.004475 3.945459 0.006
|
| 117 |
+
C C83 1 0.21380120 0.95351163 0.13024762 1 0.47498 -0.009309 0.049895 0.100732 -0.004661 3.945896 -0.005
|
| 118 |
+
C C84 1 0.09160043 0.44990057 0.37139686 1 0.022477 0.00089 -0.08658 -0.180907 0.000428 3.963941 0.002
|
| 119 |
+
C C85 1 0.90887861 0.05016087 0.87118787 1 0.007906 0.0005 -0.087187 -0.181189 0.00022 3.964076 0.002
|
| 120 |
+
C C86 1 0.90838525 0.55012043 0.62862643 1 0.022531 -0.000891 -0.086542 -0.180718 -0.00054 3.964015 -0.002
|
| 121 |
+
C C87 1 0.09110245 0.94978865 0.12883658 1 0.007042 0.000501 -0.087083 -0.181287 0.00022 3.963608 0.002
|
| 122 |
+
C C88 1 0.03066018 0.53691303 0.39081582 1 0.034376 -0.015863 0.004405 0.093927 -0.008768 3.995817 -0.009
|
| 123 |
+
C C89 1 0.96996822 0.96311106 0.89056212 1 0.052456 -0.015691 0.004804 0.093683 -0.0087 3.997086 -0.009
|
| 124 |
+
C C90 1 0.96934426 0.46311181 0.60922132 1 0.034953 0.015881 0.004311 0.093629 0.008301 3.996494 0.009
|
| 125 |
+
C C91 1 0.03003338 0.03684383 0.10944564 1 0.052102 -0.015694 0.004687 0.093875 -0.0087 3.996417 -0.009
|
| 126 |
+
C C92 1 0.90024612 0.53691675 0.39101776 1 -0.053285 -0.017818 0.005257 0.094306 -0.009652 3.991535 -0.01
|
| 127 |
+
C C93 1 0.10037565 0.96306241 0.89086550 1 -0.052659 -0.018233 0.005667 0.095101 -0.009854 3.991373 -0.011
|
| 128 |
+
C C94 1 0.09976078 0.46310506 0.60900498 1 -0.050675 0.017813 0.005323 0.094343 0.009126 3.99094 0.01
|
| 129 |
+
C C95 1 0.89962440 0.03691453 0.10911345 1 -0.052097 -0.018241 0.005827 0.095148 -0.009857 3.990968 -0.011
|
| 130 |
+
C C96 1 0.82925699 0.44870844 0.37551503 1 -0.018422 0.001231 -0.08406 -0.174534 0.000605 3.955276 0.002
|
| 131 |
+
C C97 1 0.17122221 0.05131548 0.87552889 1 -0.024216 0.001047 -0.084662 -0.175659 0.000516 3.956678 0.002
|
| 132 |
+
C C98 1 0.17075873 0.55131414 0.62448179 1 -0.018613 -0.001225 -0.083902 -0.174315 -0.000719 3.955001 -0.002
|
| 133 |
+
C C99 1 0.82876283 0.94867738 0.12447079 1 -0.024324 0.001043 -0.08471 -0.175783 0.000513 3.956684 0.002
|
| 134 |
+
C C100 1 0.70709142 0.45249133 0.37404944 1 0.447726 -0.010831 0.050846 0.105358 -0.005579 3.941413 -0.006
|
| 135 |
+
C C101 1 0.29336521 0.04748347 0.87409618 1 0.445272 -0.011016 0.05063 0.106379 -0.005735 3.941116 -0.006
|
| 136 |
+
C C102 1 0.29292427 0.54753126 0.62593758 1 0.44788 0.01082 0.050814 0.105316 0.005193 3.941707 0.006
|
| 137 |
+
C C103 1 0.70661835 0.95253220 0.12589024 1 0.445614 -0.011029 0.050797 0.106522 -0.00574 3.941561 -0.006
|
| 138 |
+
C C104 1 0.71695019 0.62329401 0.40271394 1 0.556006 -0.010404 0.049612 0.104163 -0.005265 3.945957 -0.006
|
| 139 |
+
C C105 1 0.28373272 0.87659658 0.90248296 1 0.501611 -0.010762 0.049965 0.104663 -0.005486 3.945229 -0.006
|
| 140 |
+
C C106 1 0.28304973 0.37673082 0.59726731 1 0.557232 0.010397 0.049763 0.104239 0.004886 3.945733 0.006
|
| 141 |
+
C C107 1 0.71628182 0.12340548 0.09746027 1 0.545144 -0.010725 0.049883 0.104293 -0.005485 3.94458 -0.006
|
| 142 |
+
C C108 1 0.83949008 0.62584791 0.40472249 1 -0.092042 0.001147 -0.084355 -0.175572 0.000584 3.957373 0.002
|
| 143 |
+
C C109 1 0.16118787 0.87407945 0.90448820 1 -0.071123 0.001157 -0.084746 -0.175925 0.000586 3.956646 0.002
|
| 144 |
+
C C110 1 0.16050025 0.37417842 0.59528410 1 -0.094357 -0.001137 -0.084533 -0.175716 -0.000695 3.956999 -0.002
|
| 145 |
+
C C111 1 0.83882682 0.12590816 0.09547059 1 -0.070699 0.001163 -0.084817 -0.175844 0.000589 3.95619 0.002
|
| 146 |
+
C C112 1 0.10144940 0.62464925 0.40829190 1 -0.11825 0.000434 -0.086786 -0.181483 0.00024 3.963905 0.002
|
| 147 |
+
C C113 1 0.89936306 0.87538174 0.90799058 1 -0.135504 0.000151 -0.086644 -0.18047 9e-05 3.964802 0.001
|
| 148 |
+
C C114 1 0.89856288 0.37537333 0.59175100 1 -0.117797 -0.000429 -0.086808 -0.181362 -0.000346 3.965014 -0.002
|
| 149 |
+
C C115 1 0.10062931 0.12458149 0.09203676 1 -0.135035 0.000151 -0.086658 -0.180442 9e-05 3.964266 0.001
|
| 150 |
+
C C116 1 0.22374037 0.62251259 0.40515128 1 0.532002 -0.009412 0.049854 0.10137 -0.004865 3.944198 -0.006
|
| 151 |
+
C C117 1 0.77705367 0.87745903 0.90487771 1 0.539364 -0.009113 0.049745 0.100282 -0.004716 3.943122 -0.005
|
| 152 |
+
C C118 1 0.77627488 0.37750011 0.59487031 1 0.532229 0.009422 0.049876 0.10125 0.004524 3.944763 0.006
|
| 153 |
+
C C119 1 0.22293941 0.12250116 0.09514445 1 0.538738 -0.009112 0.049909 0.100411 -0.004719 3.942788 -0.005
|
| 154 |
+
N N120 1 0.28058762 0.53838497 0.38667571 1 -1.234887 0.045374 -0.321232 -0.231681 0.026131 3.559448 0.044
|
| 155 |
+
N N121 1 0.72008024 0.96161738 0.88641940 1 -1.232039 0.045758 -0.321102 -0.230583 0.026324 3.558516 0.044
|
| 156 |
+
N N122 1 0.71941069 0.46162541 0.61331994 1 -1.23482 -0.045359 -0.32123 -0.23179 -0.02781 3.559326 -0.044
|
| 157 |
+
N N123 1 0.27991068 0.03833596 0.11358431 1 -1.230803 0.045735 -0.321138 -0.230597 0.026313 3.55849 0.044
|
| 158 |
+
N N124 1 0.65011264 0.53798096 0.38825915 1 -1.188161 0.040148 -0.321822 -0.240502 0.023574 3.582322 0.04
|
| 159 |
+
N N125 1 0.35040900 0.96194844 0.88818529 1 -1.199353 0.041874 -0.321776 -0.241771 0.024515 3.580602 0.042
|
| 160 |
+
N N126 1 0.34989498 0.46203933 0.61172153 1 -1.18857 -0.040143 -0.321882 -0.240338 -0.025138 3.582148 -0.04
|
| 161 |
+
N N127 1 0.64957794 0.03806573 0.11176887 1 -1.199133 0.041872 -0.321865 -0.241727 0.024509 3.580335 0.042
|
| 162 |
+
O O128 1 0.55004759 0.60249806 0.57354050 1 -1.172725 -0.082973 -0.310061 -0.566183 -0.048774 2.508392 -0.068
|
| 163 |
+
O O129 1 0.44931592 0.89751897 0.07321213 1 -1.17204 0.089027 -0.310055 -0.56623 0.04877 2.507606 0.074
|
| 164 |
+
O O130 1 0.44994894 0.39751156 0.42646898 1 -1.172795 0.082999 -0.310133 -0.56622 0.045998 2.508383 0.068
|
| 165 |
+
O O131 1 0.55067047 0.10248226 0.92680368 1 -1.172866 0.088988 -0.31029 -0.566461 0.048789 2.507571 0.074
|
| 166 |
+
O O132 1 0.46542053 0.65264351 0.46263560 1 -1.158113 0.075628 -0.306568 -0.553975 0.041683 2.463823 0.062
|
| 167 |
+
O O133 1 0.53564024 0.84779241 0.96313405 1 -1.158425 0.084458 -0.307098 -0.55453 0.045832 2.462835 0.07
|
| 168 |
+
O O134 1 0.53459098 0.34738287 0.53736525 1 -1.158253 -0.075499 -0.306502 -0.553689 -0.04404 2.463959 -0.062
|
| 169 |
+
O O135 1 0.46435061 0.15220959 0.03688464 1 -1.158624 0.084296 -0.30713 -0.554459 0.045744 2.462476 0.07
|
| 170 |
+
O O136 1 0.52840060 0.01536612 0.76827774 1 -1.127462 0.091816 -0.320679 -0.545511 0.048357 2.174349 0.08
|
| 171 |
+
O O137 1 0.47073469 0.48445687 0.26816324 1 -1.127143 0.091859 -0.320374 -0.545001 0.048363 2.172853 0.08
|
| 172 |
+
O O138 1 0.47164657 0.98461623 0.23172948 1 -1.12612 0.091598 -0.320502 -0.545434 0.048239 2.174579 0.079
|
| 173 |
+
O O139 1 0.52921176 0.51555873 0.73180932 1 -1.126558 -0.091438 -0.32032 -0.545042 -0.050976 2.172614 -0.079
|
| 174 |
+
O O140 1 0.53027542 0.85079273 0.79474704 1 -1.126483 0.092327 -0.320895 -0.539445 0.048907 2.169765 0.08
|
| 175 |
+
O O141 1 0.46952495 0.64904256 0.29455605 1 -1.124881 0.092344 -0.320331 -0.538753 0.048865 2.169033 0.08
|
| 176 |
+
O O142 1 0.46969152 0.14917425 0.20526933 1 -1.125949 0.092406 -0.320866 -0.539305 0.04895 2.169555 0.08
|
| 177 |
+
O O143 1 0.53048436 0.35097621 0.70542866 1 -1.124541 -0.092328 -0.320386 -0.539002 -0.05173 2.169121 -0.08
|
qmof_database/relaxed_structures/qmof-075d3eb.cif
ADDED
|
@@ -0,0 +1,121 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH18C8(SO4)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.77096717
|
| 5 |
+
_cell_length_b 8.98563424
|
| 6 |
+
_cell_length_c 10.60260500
|
| 7 |
+
_cell_angle_alpha 89.99995366
|
| 8 |
+
_cell_angle_beta 102.68020502
|
| 9 |
+
_cell_angle_gamma 90.00007060
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH18C8(SO4)2
|
| 12 |
+
_chemical_formula_sum 'Zn2 H36 C16 S4 O16'
|
| 13 |
+
_cell_volume 722.29204489
|
| 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 0.99999989 0.00000006 0.99999997 1 0 1.156906 0 1.76608 0 0 1.00629 0 2.2086 0 0 1.053026 0 2.147595 0 0 0.65304 0.972223 0 2.249817 0
|
| 49 |
+
Zn Zn1 1 0.49999995 0.50000146 0.50000009 1 0 1.156967 0 1.76601 0 0 1.006345 0 2.208521 0 0 1.053088 0 2.147514 0 0 0.653087 0.972278 0 2.24974 0
|
| 50 |
+
H H2 1 0.85814651 0.56167213 0.88820676 1 0 0.118224 0 0.959919 0 0 0.127815 0 1.019586 0 0 0.131758 0 1.017184 0 0 0.109907 0.124867 0 1.021586 0
|
| 51 |
+
H H3 1 0.64185803 0.06167405 0.61179268 1 0 0.118371 0 0.959894 0 0 0.127926 0 1.019574 0 0 0.131868 0 1.017175 0 0 0.109934 0.124982 0 1.021571 0
|
| 52 |
+
H H4 1 0.14185997 0.43832746 0.11179353 1 0 0.118207 0 0.959869 0 0 0.127753 0 1.019593 0 0 0.131693 0 1.017196 0 0 0.109901 0.1248 0 1.021598 0
|
| 53 |
+
H H5 1 0.35815109 0.93832887 0.38820897 1 0 0.118327 0 0.959963 0 0 0.127906 0 1.019609 0 0 0.131847 0 1.01721 0 0 0.109939 0.124971 0 1.021599 0
|
| 54 |
+
H H6 1 0.39852582 0.80637800 0.97600580 1 0 0.169254 0 0.94151 0 0 0.184256 0 0.998591 0 0 0.187311 0 0.997817 0 0 0.107452 0.182063 0 0.999164 0
|
| 55 |
+
H H7 1 0.10147055 0.30637773 0.52399374 1 0 0.169231 0 0.941496 0 0 0.184236 0 0.99857 0 0 0.18729 0 0.997797 0 0 0.107444 0.182044 0 0.999145 0
|
| 56 |
+
H H8 1 0.60147143 0.19362048 0.02399397 1 0 0.169228 0 0.941541 0 0 0.184226 0 0.998625 0 0 0.187279 0 0.997853 0 0 0.107434 0.182034 0 0.999192 0
|
| 57 |
+
H H9 1 0.89852538 0.69362074 0.47600582 1 0 0.169258 0 0.941505 0 0 0.184261 0 0.998572 0 0 0.187316 0 0.997798 0 0 0.107454 0.182071 0 0.999138 0
|
| 58 |
+
H H10 1 0.47689602 0.63364832 0.05665941 1 0 0.144625 0 0.941892 0 0 0.164575 0 0.998771 0 0 0.166095 0 0.998901 0 0 0.102582 0.163248 0 0.999076 0
|
| 59 |
+
H H11 1 0.02310014 0.13364980 0.44334000 1 0 0.144609 0 0.941904 0 0 0.164553 0 0.998784 0 0 0.166073 0 0.998913 0 0 0.102568 0.163225 0 0.999098 0
|
| 60 |
+
H H12 1 0.52310124 0.36634904 0.94334037 1 0 0.144607 0 0.941913 0 0 0.164538 0 0.998805 0 0 0.166058 0 0.998934 0 0 0.102557 0.163208 0 0.999115 0
|
| 61 |
+
H H13 1 0.97689711 0.86634979 0.55665883 1 0 0.144639 0 0.941885 0 0 0.164571 0 0.998772 0 0 0.166089 0 0.998902 0 0 0.10257 0.163241 0 0.999083 0
|
| 62 |
+
H H14 1 0.54318751 0.68502552 0.90977669 1 0 0.149843 0 0.944638 0 0 0.166605 0 1.005678 0 0 0.169011 0 1.004516 0 0 0.102143 0.164846 0 1.006541 0
|
| 63 |
+
H H15 1 0.95680928 0.18502446 0.59022144 1 0 0.149843 0 0.94464 0 0 0.166595 0 1.005693 0 0 0.169 0 1.004532 0 0 0.102143 0.164835 0 1.006559 0
|
| 64 |
+
H H16 1 0.45680974 0.31497296 0.09022214 1 0 0.149839 0 0.944646 0 0 0.166592 0 1.005696 0 0 0.168997 0 1.004535 0 0 0.102131 0.16483 0 1.006559 0
|
| 65 |
+
H H17 1 0.04318797 0.81497402 0.40977644 1 0 0.14989 0 0.944602 0 0 0.166634 0 1.00565 0 0 0.169038 0 1.004491 0 0 0.102139 0.164876 0 1.006514 0
|
| 66 |
+
H H18 1 0.70596054 0.96212042 0.27637134 1 0 0.140847 0 0.937377 0 0 0.159415 0 0.996441 0 0 0.160915 0 0.996762 0 0 0.099416 0.158284 0 0.996281 0
|
| 67 |
+
H H19 1 0.79403661 0.46212240 0.22362832 1 0 0.140856 0 0.937345 0 0 0.159394 0 0.996457 0 0 0.160896 0 0.996776 0 0 0.099413 0.158265 0 0.996294 0
|
| 68 |
+
H H20 1 0.29403804 0.03787805 0.72362958 1 0 0.140881 0 0.937355 0 0 0.159423 0 0.996459 0 0 0.160923 0 0.996779 0 0 0.099424 0.158291 0 0.996305 0
|
| 69 |
+
H H21 1 0.20596196 0.53787830 0.77637165 1 0 0.140822 0 0.937387 0 0 0.159392 0 0.996458 0 0 0.160893 0 0.996779 0 0 0.099402 0.158263 0 0.996298 0
|
| 70 |
+
H H22 1 0.56801174 0.80152957 0.27414012 1 0 0.166164 0 0.938964 0 0 0.184507 0 0.993648 0 0 0.186928 0 0.993221 0 0 0.107316 0.182424 0 0.994461 0
|
| 71 |
+
H H23 1 0.93198521 0.30153169 0.22585962 1 0 0.166119 0 0.939002 0 0 0.184501 0 0.993628 0 0 0.186914 0 0.99321 0 0 0.107328 0.18242 0 0.994438 0
|
| 72 |
+
H H24 1 0.43198420 0.19846890 0.72586039 1 0 0.166138 0 0.938999 0 0 0.184517 0 0.993626 0 0 0.186932 0 0.993207 0 0 0.107328 0.182434 0 0.994442 0
|
| 73 |
+
H H25 1 0.06801335 0.69846901 0.77413847 1 0 0.16616 0 0.938957 0 0 0.184519 0 0.993624 0 0 0.186942 0 0.993196 0 0 0.107328 0.182438 0 0.994435 0
|
| 74 |
+
H H26 1 0.48796250 0.96022733 0.17174286 1 0 0.163661 0 0.944325 0 0 0.178497 0 1.004507 0 0 0.181542 0 1.00326 0 0 0.105663 0.176182 0 1.005576 0
|
| 75 |
+
H H27 1 0.01203408 0.46022780 0.32825639 1 0 0.163632 0 0.94432 0 0 0.178478 0 1.004489 0 0 0.181521 0 1.003245 0 0 0.105688 0.17616 0 1.005563 0
|
| 76 |
+
H H28 1 0.51203476 0.03977225 0.82825692 1 0 0.163654 0 0.944346 0 0 0.178495 0 1.004518 0 0 0.181538 0 1.003275 0 0 0.105676 0.176182 0 1.005587 0
|
| 77 |
+
H H29 1 0.98796449 0.53977179 0.67174264 1 0 0.163674 0 0.94432 0 0 0.178517 0 1.004493 0 0 0.181562 0 1.003246 0 0 0.105675 0.176204 0 1.00556 0
|
| 78 |
+
H H30 1 0.17117030 0.07420954 0.23566303 1 0 0.419903 0 0.885927 0 0 0.387262 0 0.953449 0 0 0.398436 0 0.937282 0 0 0.284613 0.379045 0 0.965351 0
|
| 79 |
+
H H31 1 0.32882975 0.57421105 0.26433797 1 0 0.419902 0 0.885925 0 0 0.387254 0 0.953456 0 0 0.398428 0 0.937289 0 0 0.284597 0.379038 0 0.965357 0
|
| 80 |
+
H H32 1 0.82882960 0.92579004 0.76433716 1 0 0.419893 0 0.885942 0 0 0.387252 0 0.953463 0 0 0.398426 0 0.937296 0 0 0.284613 0.379039 0 0.965359 0
|
| 81 |
+
H H33 1 0.67116882 0.42578965 0.73566201 1 0 0.419914 0 0.885909 0 0 0.387271 0 0.953431 0 0 0.398445 0 0.937264 0 0 0.284593 0.379061 0 0.965323 0
|
| 82 |
+
H H34 1 0.14391066 0.89605915 0.21399623 1 0 0.403483 0 0.909921 0 0 0.36959 0 0.983176 0 0 0.381108 0 0.966346 0 0 0.281188 0.361405 0 0.995077 0
|
| 83 |
+
H H35 1 0.35608981 0.39606002 0.28600650 1 0 0.403305 0 0.91013 0 0 0.369457 0 0.983367 0 0 0.380976 0 0.966537 0 0 0.281107 0.361272 0 0.995269 0
|
| 84 |
+
H H36 1 0.85608925 0.10394044 0.78600585 1 0 0.403374 0 0.91009 0 0 0.369488 0 0.983336 0 0 0.381005 0 0.966506 0 0 0.28113 0.361301 0 0.99524 0
|
| 85 |
+
H H37 1 0.64390877 0.60393957 0.71399536 1 0 0.403401 0 0.910062 0 0 0.369516 0 0.983295 0 0 0.381034 0 0.966464 0 0 0.281132 0.361329 0 0.995198 0
|
| 86 |
+
C C38 1 0.93423624 0.47828459 0.95146527 1 0 -0.173736 0 3.673188 0 0 -0.19155 0 3.927746 0 0 -0.196988 0 3.942763 0 0 -0.086946 -0.187756 0 3.916692 0
|
| 87 |
+
C C39 1 0.56578339 0.97828380 0.54854476 1 0 -0.173893 0 3.672554 0 0 -0.191721 0 3.927098 0 0 -0.197157 0 3.942105 0 0 -0.086951 -0.187929 0 3.916052 0
|
| 88 |
+
C C40 1 0.06576759 0.52171611 0.04853177 1 0 -0.173716 0 3.673114 0 0 -0.191514 0 3.927656 0 0 -0.196952 0 3.942675 0 0 -0.086941 -0.187716 0 3.916593 0
|
| 89 |
+
C C41 1 0.43422705 0.02171802 0.45145615 1 0 -0.173879 0 3.672564 0 0 -0.19168 0 3.927101 0 0 -0.197114 0 3.94211 0 0 -0.086962 -0.187885 0 3.916027 0
|
| 90 |
+
C C42 1 0.89586937 0.31835820 0.92199925 1 0 0.669028 0 3.938135 0 0 0.615399 0 4.240597 0 0 0.649209 0 4.233932 0 0 0.204744 0.592975 0 4.243016 0
|
| 91 |
+
C C43 1 0.60413285 0.81835742 0.57799681 1 0 0.66897 0 3.938461 0 0 0.615486 0 4.240693 0 0 0.649295 0 4.234022 0 0 0.204806 0.593064 0 4.243108 0
|
| 92 |
+
C C44 1 0.10413316 0.68164361 0.07800135 1 0 0.668978 0 3.938213 0 0 0.61544 0 4.240535 0 0 0.64925 0 4.233867 0 0 0.204753 0.593033 0 4.242928 0
|
| 93 |
+
C C45 1 0.39587232 0.18164551 0.42200421 1 0 0.668999 0 3.938252 0 0 0.615428 0 4.240602 0 0 0.649236 0 4.233934 0 0 0.204758 0.59301 0 4.243012 0
|
| 94 |
+
C C46 1 0.50794930 0.72653950 0.99809254 1 0 -0.431008 0 3.540552 0 0 -0.498808 0 3.782463 0 0 -0.502895 0 3.787013 0 0 -0.234425 -0.495601 0 3.779529 0
|
| 95 |
+
C C47 1 0.99204886 0.22653856 0.50190578 1 0 -0.430951 0 3.54048 0 0 -0.49874 0 3.782393 0 0 -0.502825 0 3.786943 0 0 -0.234392 -0.495528 0 3.779454 0
|
| 96 |
+
C C48 1 0.49204928 0.27346009 0.00190744 1 0 -0.43095 0 3.540518 0 0 -0.498717 0 3.782425 0 0 -0.502803 0 3.786976 0 0 -0.234362 -0.495505 0 3.77948 0
|
| 97 |
+
C C49 1 0.00794970 0.77345992 0.49809326 1 0 -0.431057 0 3.540497 0 0 -0.498813 0 3.782402 0 0 -0.502897 0 3.786951 0 0 -0.234383 -0.495601 0 3.779465 0
|
| 98 |
+
C C50 1 0.60345682 0.89327161 0.21617896 1 0 -0.437181 0 3.562045 0 0 -0.507193 0 3.808516 0 0 -0.511625 0 3.813879 0 0 -0.236874 -0.503738 0 3.805196 0
|
| 99 |
+
C C51 1 0.89654024 0.39327253 0.28381980 1 0 -0.437116 0 3.562013 0 0 -0.507137 0 3.808494 0 0 -0.51156 0 3.813861 0 0 -0.236902 -0.503678 0 3.805156 0
|
| 100 |
+
C C52 1 0.39653911 0.10672686 0.78381966 1 0 -0.437175 0 3.562017 0 0 -0.50721 0 3.808518 0 0 -0.511628 0 3.81387 0 0 -0.236899 -0.503746 0 3.805174 0
|
| 101 |
+
C C53 1 0.10345833 0.60672817 0.71617924 1 0 -0.437152 0 3.562008 0 0 -0.507197 0 3.80851 0 0 -0.511622 0 3.813854 0 0 -0.236872 -0.503742 0 3.805187 0
|
| 102 |
+
S S54 1 0.69975215 0.81827646 0.09119192 1 0 0.705173 0 3.567761 0 0 0.680761 0 4.003771 0 0 0.696507 0 4.002684 0 0 0.286487 0.669216 0 4.004702 0
|
| 103 |
+
S S55 1 0.80024482 0.31827827 0.40880781 1 0 0.705148 0 3.567607 0 0 0.680733 0 4.003627 0 0 0.696482 0 4.002532 0 0 0.28648 0.669189 0 4.004549 0
|
| 104 |
+
S S56 1 0.30024378 0.18172313 0.90880670 1 0 0.705133 0 3.567513 0 0 0.680732 0 4.003529 0 0 0.696481 0 4.002433 0 0 0.286454 0.669187 0 4.004462 0
|
| 105 |
+
S S57 1 0.19975508 0.68172355 0.59119238 1 0 0.705159 0 3.567673 0 0 0.680763 0 4.00369 0 0 0.696513 0 4.002595 0 0 0.286464 0.66922 0 4.004623 0
|
| 106 |
+
O O58 1 0.80789057 0.28534329 0.80879175 1 0 -0.6315 0 1.962487 0 0 -0.564029 0 2.177083 0 0 -0.590077 0 2.167419 0 0 -0.308874 -0.544946 0 2.182466 0
|
| 107 |
+
O O59 1 0.69211560 0.78534472 0.69121157 1 0 -0.631501 0 1.962388 0 0 -0.564099 0 2.176933 0 0 -0.590143 0 2.167257 0 0 -0.308922 -0.545023 0 2.182342 0
|
| 108 |
+
O O60 1 0.19211065 0.71465630 0.19121053 1 0 -0.631539 0 1.962549 0 0 -0.564093 0 2.177108 0 0 -0.590137 0 2.167431 0 0 -0.308907 -0.545025 0 2.18251 0
|
| 109 |
+
O O61 1 0.30788693 0.21465710 0.30878810 1 0 -0.631472 0 1.962294 0 0 -0.564062 0 2.176889 0 0 -0.590109 0 2.167215 0 0 -0.308911 -0.544978 0 2.182273 0
|
| 110 |
+
O O62 1 0.08127329 0.99429926 0.20667884 1 0 -0.845421 0 1.909937 0 0 -0.790864 0 2.118517 0 0 -0.81239 0 2.082992 0 0 -0.587896 -0.776161 0 2.143767 0
|
| 111 |
+
O O63 1 0.41872730 0.49429908 0.29332384 1 0 -0.84523 0 1.910099 0 0 -0.790693 0 2.118593 0 0 -0.812225 0 2.083086 0 0 -0.587777 -0.775988 0 2.143839 0
|
| 112 |
+
O O64 1 0.91872529 0.00570144 0.79332302 1 0 -0.845311 0 1.910115 0 0 -0.790749 0 2.118623 0 0 -0.812284 0 2.083121 0 0 -0.587829 -0.776045 0 2.143871 0
|
| 113 |
+
O O65 1 0.58127259 0.50570273 0.70667634 1 0 -0.845358 0 1.910075 0 0 -0.790798 0 2.118579 0 0 -0.812338 0 2.083086 0 0 -0.587809 -0.776096 0 2.143822 0
|
| 114 |
+
O O66 1 0.95728517 0.22551380 0.01133286 1 0 -0.651894 0 2.096158 0 0 -0.583923 0 2.359112 0 0 -0.612101 0 2.34751 0 0 -0.31555 -0.563656 0 2.365347 0
|
| 115 |
+
O O67 1 0.54272094 0.72551924 0.48867215 1 0 -0.651868 0 2.096417 0 0 -0.583918 0 2.359243 0 0 -0.612115 0 2.347692 0 0 -0.315615 -0.563655 0 2.365481 0
|
| 116 |
+
O O68 1 0.04271604 0.77448690 0.98866659 1 0 -0.651858 0 2.096149 0 0 -0.583917 0 2.359052 0 0 -0.612107 0 2.347469 0 0 -0.315533 -0.563656 0 2.36528 0
|
| 117 |
+
O O69 1 0.45728160 0.27448480 0.51132940 1 0 -0.651888 0 2.096325 0 0 -0.583891 0 2.359173 0 0 -0.612085 0 2.347615 0 0 -0.315571 -0.563635 0 2.365411 0
|
| 118 |
+
O O70 1 0.73059071 0.95235386 0.00966803 1 0 -0.657922 0 1.977161 0 0 -0.585458 0 2.247803 0 0 -0.609246 0 2.237578 0 0 -0.347486 -0.568823 0 2.254782 0
|
| 119 |
+
O O71 1 0.76940907 0.45235556 0.49033300 1 0 -0.657893 0 1.977025 0 0 -0.585463 0 2.247713 0 0 -0.609249 0 2.237487 0 0 -0.347483 -0.568822 0 2.254679 0
|
| 120 |
+
O O72 1 0.26940787 0.04764350 0.99033384 1 0 -0.657863 0 1.976934 0 0 -0.585432 0 2.247617 0 0 -0.60922 0 2.237389 0 0 -0.347461 -0.568791 0 2.25459 0
|
| 121 |
+
O O73 1 0.23059214 0.54764514 0.50966739 1 0 -0.657908 0 1.977039 0 0 -0.585497 0 2.247752 0 0 -0.609284 0 2.237525 0 0 -0.347469 -0.56885 0 2.254724 0
|
qmof_database/relaxed_structures/qmof-0d43f7f.cif
ADDED
|
@@ -0,0 +1,152 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Cu2H15C24I2(NO2)3
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.85720282
|
| 5 |
+
_cell_length_b 16.53462363
|
| 6 |
+
_cell_length_c 17.65800000
|
| 7 |
+
_cell_angle_alpha 112.75676296
|
| 8 |
+
_cell_angle_beta 90.00000000
|
| 9 |
+
_cell_angle_gamma 103.74526411
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Cu2H15C24I2(NO2)3
|
| 12 |
+
_chemical_formula_sum 'Cu4 H30 C48 I4 N6 O12'
|
| 13 |
+
_cell_volume 2044.04533333
|
| 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 0.94509028 0.97141480 0.72161861 1 0 0.290408 0 2.210844 0 0 0.191897 0 2.705741 0 0 0.185896 0 2.663231 0 0.537329 0 0.375431 0.20088 0 2.72961 0
|
| 50 |
+
Cu Cu1 1 0.97269378 0.02858751 0.27853231 1 0 0.290221 0 2.209592 0 0 0.191442 0 2.704527 0 0 0.185389 0 2.662011 0 0.536914 0 0.37516 0.200366 0 2.728377 0
|
| 51 |
+
Cu Cu2 1 0.08908859 0.03931742 0.86687117 1 0 0.290185 0 2.072464 0 0 0.196135 0 2.5565 0 0 0.21366 0 2.496216 0 0.401674 0 0.277978 0.187973 0 2.594649 0
|
| 52 |
+
Cu Cu3 1 0.04867583 0.96064281 0.13325544 1 0 0.290527 0 2.074169 0 0 0.196425 0 2.558395 0 0 0.213974 0 2.498043 0 0.408047 0 0.278073 0.188217 0 2.596542 0
|
| 53 |
+
H H4 1 0.80918673 0.38872828 0.56866208 1 0 0.148852 0 0.90669 0 0 0.161885 0 0.957243 0 0 0.165823 0 0.955323 0 0.1292 0 0.123197 0.159035 0 0.958767 0
|
| 54 |
+
H H5 1 0.41987767 0.61131476 0.43161458 1 0 0.148986 0 0.907323 0 0 0.162278 0 0.957554 0 0 0.166188 0 0.95567 0 0.125082 0 0.123058 0.159411 0 0.959088 0
|
| 55 |
+
H H6 1 0.57695320 0.14866634 0.34926934 1 0 0.142893 0 0.940157 0 0 0.148775 0 1.009738 0 0 0.153192 0 1.007011 0 0.172836 0 0.110814 0.145415 0 1.011941 0
|
| 56 |
+
H H7 1 0.42612637 0.85141267 0.65070208 1 0 0.143409 0 0.94101 0 0 0.149207 0 1.010587 0 0 0.153636 0 1.00789 0 0.077592 0 0.110571 0.145834 0 1.012787 0
|
| 57 |
+
H H8 1 0.57375209 0.41290722 0.35952665 1 0 0.150048 0 0.911806 0 0 0.16309 0 0.962018 0 0 0.166875 0 0.960134 0 0.105829 0 0.12287 0.160359 0 0.963518 0
|
| 58 |
+
H H9 1 0.16002639 0.58710731 0.64067456 1 0 0.150134 0 0.912134 0 0 0.163082 0 0.96242 0 0 0.166842 0 0.960583 0 0.100487 0 0.122481 0.160365 0 0.9639 0
|
| 59 |
+
H H10 1 0.03171737 0.71109174 0.47205719 1 0 0.120993 0 0.937378 0 0 0.129689 0 0.995312 0 0 0.133326 0 0.993634 0 0.130364 0 0.114698 0.127106 0 0.996644 0
|
| 60 |
+
H H11 1 0.32101677 0.28884066 0.52775522 1 0 0.1208 0 0.936265 0 0 0.129051 0 0.995017 0 0 0.132684 0 0.993342 0 0.141666 0 0.114363 0.12648 0 0.996353 0
|
| 61 |
+
H H12 1 0.08421015 0.87108190 0.57429212 1 0 0.085388 0 0.943394 0 0 0.090437 0 1.01323 0 0 0.093863 0 1.00963 0 0.125835 0 0.110385 0.087835 0 1.016007 0
|
| 62 |
+
H H13 1 0.21332563 0.12884167 0.42550068 1 0 0.085004 0 0.943686 0 0 0.090108 0 1.013463 0 0 0.093518 0 1.009916 0 0.143745 0 0.110577 0.087601 0 1.0161 0
|
| 63 |
+
H H14 1 0.73468301 0.79499786 0.72605407 1 0 0.087005 0 0.968598 0 0 0.091432 0 1.03874 0 0 0.095008 0 1.035533 0 0.122656 0 0.105646 0.08869 0 1.041277 0
|
| 64 |
+
H H15 1 0.93977035 0.20505060 0.27388873 1 0 0.087211 0 0.969152 0 0 0.091528 0 1.03951 0 0 0.095089 0 1.036328 0 0.125165 0 0.105804 0.088763 0 1.042056 0
|
| 65 |
+
H H16 1 0.67794477 0.63116997 0.63327345 1 0 0.126371 0 0.927977 0 0 0.135767 0 0.984728 0 0 0.139461 0 0.982865 0 0.121714 0 0.117841 0.133137 0 0.986235 0
|
| 66 |
+
H H17 1 0.04671061 0.36883641 0.36676680 1 0 0.125813 0 0.929117 0 0 0.134659 0 0.986594 0 0 0.138296 0 0.984764 0 0.092862 0 0.117505 0.13206 0 0.988088 0
|
| 67 |
+
H H18 1 0.98903786 0.15975463 0.54683587 1 0 0.113462 0 0.953277 0 0 0.12159 0 1.016551 0 0 0.124617 0 1.015599 0 0.085579 0 0.110327 0.1194 0 1.017473 0
|
| 68 |
+
H H19 1 0.82731866 0.84011872 0.45315053 1 0 0.111974 0 0.954856 0 0 0.119892 0 1.018242 0 0 0.122892 0 1.017339 0 0.124681 0 0.10973 0.117705 0 1.019149 0
|
| 69 |
+
H H20 1 0.10468572 0.08458149 0.62711612 1 0 0.082141 0 0.949621 0 0 0.088306 0 1.014683 0 0 0.092215 0 1.011025 0 0.088462 0 0.10647 0.085397 0 1.01744 0
|
| 70 |
+
H H21 1 0.01860154 0.91537874 0.37308581 1 0 0.082205 0 0.950217 0 0 0.088337 0 1.0153 0 0 0.092239 0 1.011657 0 0.101764 0 0.106256 0.085419 0 1.018056 0
|
| 71 |
+
H H22 1 0.60672935 0.99357713 0.68783270 1 0 0.074752 0 0.985837 0 0 0.07951 0 1.059822 0 0 0.083548 0 1.055909 0 0.090392 0 0.092955 0.076363 0 1.062945 0
|
| 72 |
+
H H23 1 0.61188002 0.00623241 0.31190067 1 0 0.074079 0 0.987275 0 0 0.078857 0 1.061412 0 0 0.082924 0 1.057426 0 0.092917 0 0.093014 0.075699 0 1.064568 0
|
| 73 |
+
H H24 1 0.46925996 0.06172003 0.60807206 1 0 0.114842 0 0.957858 0 0 0.122455 0 1.021119 0 0 0.126414 0 1.018999 0 0.090721 0 0.102847 0.119573 0 1.022709 0
|
| 74 |
+
H H25 1 0.40597140 0.93820897 0.39160831 1 0 0.113868 0 0.959305 0 0 0.121253 0 1.022576 0 0 0.125199 0 1.020475 0 0.1129 0 0.102208 0.118423 0 1.024121 0
|
| 75 |
+
H H26 1 0.19567531 0.17959559 0.17958087 1 0 0.11429 0 0.956584 0 0 0.120308 0 1.024808 0 0 0.12368 0 1.022813 0 0.115544 0 0.109193 0.117808 0 1.02658 0
|
| 76 |
+
H H27 1 0.01477791 0.82065244 0.82053219 1 0 0.114983 0 0.956635 0 0 0.120318 0 1.025628 0 0 0.123672 0 1.02364 0 0.10818 0 0.1097 0.117847 0 1.027326 0
|
| 77 |
+
H H28 1 0.01678772 0.10556481 0.04260755 1 0 0.078918 0 0.956531 0 0 0.082445 0 1.028125 0 0 0.085872 0 1.025222 0 0.125722 0 0.103419 0.079782 0 1.030472 0
|
| 78 |
+
H H29 1 0.91001390 0.89458004 0.95756385 1 0 0.079454 0 0.956565 0 0 0.083688 0 1.02746 0 0 0.087117 0 1.02456 0 0.109216 0 0.104117 0.081021 0 1.029809 0
|
| 79 |
+
H H30 1 0.46324657 0.08604898 0.91771958 1 0 0.079273 0 0.986506 0 0 0.084297 0 1.05655 0 0 0.087738 0 1.053866 0 0.127338 0 0.092532 0.081506 0 1.05892 0
|
| 80 |
+
H H31 1 0.37609958 0.91402325 0.08230035 1 0 0.079119 0 0.986504 0 0 0.084036 0 1.056535 0 0 0.087366 0 1.053986 0 0.121915 0 0.092823 0.081302 0 1.058862 0
|
| 81 |
+
H H32 1 0.66121280 0.15866318 0.05025580 1 0 0.119614 0 0.93789 0 0 0.126836 0 0.999106 0 0 0.131058 0 0.996596 0 0.110834 0 0.111508 0.123716 0 1.001155 0
|
| 82 |
+
H H33 1 0.50131529 0.84143348 0.94970785 1 0 0.118825 0 0.937552 0 0 0.126481 0 0.998346 0 0 0.130657 0 0.995881 0 0.110542 0 0.111827 0.123352 0 1.000413 0
|
| 83 |
+
C C34 1 0.69642229 0.41038086 0.46858269 1 0 0.322723 0 3.787337 0 0 0.313195 0 4.058934 0 0 0.323746 0 4.076409 0 0.428992 0 0.088857 0.305909 0 4.047192 0
|
| 84 |
+
C C35 1 0.28535352 0.58962485 0.53162721 1 0 0.322039 0 3.788469 0 0 0.312548 0 4.060086 0 0 0.323007 0 4.077633 0 0.42636 0 0.088098 0.305521 0 4.047993 0
|
| 85 |
+
C C36 1 0.74193400 0.35747933 0.50643500 1 0 -0.269138 0 3.693186 0 0 -0.30867 0 3.954554 0 0 -0.315819 0 3.971818 0 -0.007732 0 -0.099293 -0.303771 0 3.942964 0
|
| 86 |
+
C C37 1 0.38360221 0.64257592 0.49377586 1 0 -0.270839 0 3.694943 0 0 -0.310352 0 3.956258 0 0 -0.317451 0 3.973551 0 -0.055154 0 -0.099666 -0.305512 0 3.944603 0
|
| 87 |
+
C C38 1 0.69987268 0.26387774 0.46254507 1 0 0.306901 0 3.80523 0 0 0.300891 0 4.070087 0 0 0.310959 0 4.087888 0 0.397777 0 0.084396 0.294051 0 4.058076 0
|
| 88 |
+
C C39 1 0.43459963 0.73619855 0.53754939 1 0 0.31001 0 3.801263 0 0 0.303673 0 4.067258 0 0 0.313815 0 4.084945 0 0.469112 0 0.084691 0.296799 0 4.055311 0
|
| 89 |
+
C C40 1 0.61231313 0.22202107 0.38329137 1 0 -0.259734 0 3.691697 0 0 -0.296938 0 3.951013 0 0 -0.303792 0 3.968237 0 0.049829 0 -0.097147 -0.292638 0 3.940124 0
|
| 90 |
+
C C41 1 0.38861165 0.77804505 0.61675183 1 0 -0.262455 0 3.691976 0 0 -0.299666 0 3.951157 0 0 -0.30651 0 3.968396 0 0.104809 0 -0.097365 -0.295357 0 3.940334 0
|
| 91 |
+
C C42 1 0.56831663 0.27768313 0.34837745 1 0 0.319719 0 3.788836 0 0 0.312161 0 4.054652 0 0 0.323326 0 4.071219 0 0.400874 0 0.088971 0.304601 0 4.04344 0
|
| 92 |
+
C C43 1 0.28916693 0.72234565 0.65167941 1 0 0.319134 0 3.78909 0 0 0.312377 0 4.053609 0 0 0.323342 0 4.070387 0 0.433092 0 0.08784 0.304795 0 4.042518 0
|
| 93 |
+
C C44 1 0.60928121 0.37171302 0.38914411 1 0 -0.273016 0 3.703915 0 0 -0.313569 0 3.966617 0 0 -0.320587 0 3.98388 0 0.055629 0 -0.100808 -0.308783 0 3.955023 0
|
| 94 |
+
C C45 1 0.23656131 0.62828115 0.61100498 1 0 -0.272054 0 3.704494 0 0 -0.312482 0 3.966264 0 0 -0.319399 0 3.983643 0 0.062896 0 -0.098615 -0.307794 0 3.95457 0
|
| 95 |
+
C C46 1 0.82420148 0.56325689 0.48402458 1 0 0.578955 0 3.785359 0 0 0.532095 0 4.087513 0 0 0.565826 0 4.0756 0 1.449284 0 0.237584 0.508689 0 4.095649 0
|
| 96 |
+
C C47 1 0.26071570 0.43669858 0.51608275 1 0 0.579708 0 3.786773 0 0 0.530337 0 4.088155 0 0 0.563903 0 4.076419 0 1.455736 0 0.236665 0.507002 0 4.096215 0
|
| 97 |
+
C C48 1 0.63495978 0.16079993 0.52839129 1 0 0.59105 0 3.77883 0 0 0.541295 0 4.077115 0 0 0.575971 0 4.0635 0 1.433244 0 0.241214 0.516977 0 4.086872 0
|
| 98 |
+
C C49 1 0.47230496 0.83901029 0.47137177 1 0 0.591711 0 3.779657 0 0 0.543833 0 4.076322 0 0 0.578507 0 4.062642 0 1.458496 0 0.242244 0.519509 0 4.086144 0
|
| 99 |
+
C C50 1 0.56369642 0.22356322 0.20322644 1 0 0.595054 0 3.767988 0 0 0.54574 0 4.063037 0 0 0.579638 0 4.050912 0 1.460635 0 0.241792 0.522211 0 4.071499 0
|
| 100 |
+
C C51 1 0.33873631 0.77660675 0.79679095 1 0 0.597197 0 3.764393 0 0 0.548845 0 4.057972 0 0 0.582729 0 4.045778 0 1.492951 0 0.244753 0.525309 0 4.066516 0
|
| 101 |
+
C C52 1 0.84984772 0.65823637 0.54437633 1 0 -0.025418 0 3.768697 0 0 -0.022933 0 4.027769 0 0 -0.026047 0 4.048658 0 0.023082 0 -0.007695 -0.020663 0 4.013673 0
|
| 102 |
+
C C53 1 0.19169813 0.34174015 0.45559874 1 0 -0.03301 0 3.781255 0 0 -0.021036 0 4.026447 0 0 -0.024046 0 4.047251 0 0.012585 0 -0.006739 -0.018818 0 4.012399 0
|
| 103 |
+
C C54 1 0.96311560 0.72713637 0.52745249 1 0 -0.112478 0 3.707397 0 0 -0.133167 0 3.960152 0 0 -0.137822 0 3.981141 0 -0.055084 0 -0.074513 -0.130156 0 3.946101 0
|
| 104 |
+
C C55 1 0.23624663 0.27281096 0.47239648 1 0 -0.110647 0 3.709436 0 0 -0.133998 0 3.959952 0 0 -0.138661 0 3.980923 0 -0.054712 0 -0.075283 -0.131025 0 3.945972 0
|
| 105 |
+
C C56 1 0.99136785 0.81620449 0.58389674 1 0 0.11516 0 3.671386 0 0 0.084415 0 3.929383 0 0 0.090208 0 3.943802 0 0.475035 0 0.038007 0.080557 0 3.920154 0
|
| 106 |
+
C C57 1 0.17537302 0.18375234 0.41595001 1 0 0.114725 0 3.671197 0 0 0.083682 0 3.929824 0 0 0.089469 0 3.944231 0 0.453562 0 0.036396 0.079751 0 3.92063 0
|
| 107 |
+
C C58 1 0.79961244 0.77332764 0.66965351 1 0 0.113563 0 3.666164 0 0 0.086337 0 3.918411 0 0 0.091934 0 3.932152 0 0.488621 0 0.039843 0.082573 0 3.909907 0
|
| 108 |
+
C C59 1 0.02636432 0.22668961 0.33028591 1 0 0.114686 0 3.665473 0 0 0.086994 0 3.918474 0 0 0.092609 0 3.932182 0 0.489999 0 0.039773 0.08323 0 3.909992 0
|
| 109 |
+
C C60 1 0.76787498 0.68211530 0.61750226 1 0 -0.106778 0 3.681931 0 0 -0.13179 0 3.939404 0 0 -0.134886 0 3.958175 0 -0.049145 0 -0.07465 -0.13 0 3.927013 0
|
| 110 |
+
C C61 1 0.08580791 0.31789244 0.38247619 1 0 -0.103958 0 3.685424 0 0 -0.131271 0 3.940438 0 0 -0.134323 0 3.959168 0 -0.019043 0 -0.074652 -0.129535 0 3.928112 0
|
| 111 |
+
C C62 1 0.71855800 0.11649495 0.57112654 1 0 -0.035621 0 3.782271 0 0 -0.020156 0 4.021588 0 0 -0.023101 0 4.041706 0 -0.044758 0 -0.006068 -0.01802 0 4.00821 0
|
| 112 |
+
C C63 1 0.60029434 0.88337297 0.42869027 1 0 -0.034736 0 3.781028 0 0 -0.021456 0 4.021991 0 0 -0.024276 0 4.041939 0 0.015521 0 -0.007865 -0.019401 0 4.008737 0
|
| 113 |
+
C C64 1 0.89960887 0.12256649 0.57630567 1 0 -0.107014 0 3.696103 0 0 -0.131121 0 3.943551 0 0 -0.134496 0 3.963505 0 0.027174 0 -0.074183 -0.129287 0 3.930573 0
|
| 114 |
+
C C65 1 0.77527356 0.87733468 0.42363532 1 0 -0.1046 0 3.698911 0 0 -0.127534 0 3.946278 0 0 -0.130926 0 3.96623 0 -0.059083 0 -0.072863 -0.125681 0 3.933299 0
|
| 115 |
+
C C66 1 0.96454379 0.08086254 0.62065581 1 0 0.113231 0 3.6754 0 0 0.088447 0 3.919229 0 0 0.093086 0 3.93487 0 0.475511 0 0.040427 0.085349 0 3.90947 0
|
| 116 |
+
C C67 1 0.88214456 0.91907529 0.37939076 1 0 0.111947 0 3.677585 0 0 0.087042 0 3.921461 0 0 0.091613 0 3.937083 0 0.480464 0 0.04074 0.083927 0 3.91167 0
|
| 117 |
+
C C68 1 0.68603044 0.02904772 0.65394648 1 0 0.117688 0 3.67165 0 0 0.08868 0 3.920437 0 0 0.094398 0 3.934276 0 0.471977 0 0.033426 0.084721 0 3.912205 0
|
| 118 |
+
C C69 1 0.65559005 0.97083649 0.34589152 1 0 0.117096 0 3.671883 0 0 0.087998 0 3.920687 0 0 0.093655 0 3.934526 0 0.470592 0 0.03285 0.083995 0 3.912443 0
|
| 119 |
+
C C70 1 0.61041028 0.06779497 0.61035685 1 0 -0.104019 0 3.710936 0 0 -0.126466 0 3.954047 0 0 -0.130935 0 3.974524 0 0.048156 0 -0.07783 -0.123848 0 3.940924 0
|
| 120 |
+
C C71 1 0.54099620 0.93206887 0.38940808 1 0 -0.102148 0 3.707879 0 0 -0.123403 0 3.951172 0 0 -0.127896 0 3.971629 0 -0.008577 0 -0.07595 -0.120822 0 3.938065 0
|
| 121 |
+
C C72 1 0.44412072 0.17685066 0.12534221 1 0 -0.018756 0 3.757429 0 0 -0.002651 0 3.992831 0 0 -0.005341 0 4.0129 0 -0.134782 0 1.2e-05 -0.000902 0 3.97974 0
|
| 122 |
+
C C73 1 0.26593896 0.82330301 0.87470439 1 0 -0.019235 0 3.759564 0 0 -0.003554 0 3.995154 0 0 -0.006277 0 4.0152 0 -0.055827 0 -0.000811 -0.001796 0 3.982086 0
|
| 123 |
+
C C74 1 0.26050243 0.16063770 0.12318303 1 0 -0.111433 0 3.698636 0 0 -0.136496 0 3.950677 0 0 -0.139676 0 3.968153 0 0.035142 0 -0.076015 -0.134982 0 3.939896 0
|
| 124 |
+
C C75 1 0.09858876 0.83956417 0.87691105 1 0 -0.112239 0 3.700468 0 0 -0.136631 0 3.953036 0 0 -0.139775 0 3.970465 0 0.004549 0 -0.076439 -0.135143 0 3.942313 0
|
| 125 |
+
C C76 1 0.16016794 0.11964509 0.04688359 1 0 0.1188 0 3.675395 0 0 0.093359 0 3.921362 0 0 0.098875 0 3.937856 0 0.445417 0 0.04213 0.089426 0 3.911259 0
|
| 126 |
+
C C77 1 0.03928620 0.88049297 0.95324740 1 0 0.118779 0 3.676887 0 0 0.092447 0 3.922771 0 0 0.097986 0 3.939209 0 0.478743 0 0.041151 0.088461 0 3.912687 0
|
| 127 |
+
C C78 1 0.40987265 0.10810203 0.97726934 1 0 0.124187 0 3.65968 0 0 0.098316 0 3.900737 0 0 0.103927 0 3.918107 0 0.423842 0 0.040589 0.094428 0 3.889904 0
|
| 128 |
+
C C79 1 0.30062689 0.89200481 0.02277446 1 0 0.123697 0 3.659717 0 0 0.097857 0 3.900839 0 0 0.103561 0 3.918227 0 0.44812 0 0.039113 0.093878 0 3.889929 0
|
| 129 |
+
C C80 1 0.51925192 0.14877562 0.05069470 1 0 -0.100403 0 3.692598 0 0 -0.122626 0 3.935291 0 0 -0.12706 0 3.955206 0 0.07712 0 -0.070961 -0.120108 0 3.922655 0
|
| 130 |
+
C C81 1 0.36925134 0.85134683 0.94931115 1 0 -0.09886 0 3.690361 0 0 -0.121464 0 3.932999 0 0 -0.125816 0 3.952874 0 0.042172 0 -0.070608 -0.118944 0 3.920373 0
|
| 131 |
+
I I82 1 0.75845179 0.98899140 0.85407577 1 0 -0.441946 0 1.392568 0 0 -0.387474 0 1.785483 0 0 -0.409703 0 1.75137 0 -0.447571 0 -0.222676 -0.370638 0 1.806718 0
|
| 132 |
+
I I83 1 0.76879176 0.01127156 0.14595945 1 0 -0.442009 0 1.391949 0 0 -0.387397 0 1.784794 0 0 -0.409624 0 1.750657 0 -0.45261 0 -0.222773 -0.370576 0 1.806036 0
|
| 133 |
+
I I84 1 0.29086888 0.04143991 0.75407557 1 0 -0.463555 0 1.444884 0 0 -0.414317 0 1.838332 0 0 -0.435659 0 1.803133 0 -0.4624 0 -0.229751 -0.397708 0 1.860046 0
|
| 134 |
+
I I85 1 0.24801835 0.95814699 0.24587165 1 0 -0.463303 0 1.445878 0 0 -0.414049 0 1.83928 0 0 -0.435427 0 1.804072 0 -0.4622 0 -0.229652 -0.397446 0 1.861031 0
|
| 135 |
+
N N86 1 0.90973765 0.83984450 0.65371040 1 0 -0.24742 0 3.350996 0 0 -0.178941 0 3.645712 0 0 -0.185084 0 3.650846 0 -1.210774 0 -0.359962 -0.176038 0 3.64233 0
|
| 136 |
+
N N87 1 0.06987199 0.16013067 0.34619736 1 0 -0.247421 0 3.350633 0 0 -0.178426 0 3.644764 0 0 -0.184571 0 3.649902 0 -1.216907 0 -0.357904 -0.175495 0 3.641354 0
|
| 137 |
+
N N88 1 0.86051197 0.03518374 0.65990839 1 0 -0.244709 0 3.344037 0 0 -0.173441 0 3.630953 0 0 -0.17959 0 3.637188 0 -1.218312 0 -0.355654 -0.170838 0 3.627175 0
|
| 138 |
+
N N89 1 0.82397448 0.96475069 0.34007579 1 0 -0.243853 0 3.343901 0 0 -0.17289 0 3.631484 0 0 -0.178866 0 3.637517 0 -1.208727 0 -0.355822 -0.170178 0 3.627579 0
|
| 139 |
+
N N90 1 0.23286672 0.09435162 0.97475792 1 0 -0.246461 0 3.351516 0 0 -0.169115 0 3.632096 0 0 -0.182308 0 3.642033 0 -1.20309 0 -0.358575 -0.161365 0 3.625918 0
|
| 140 |
+
N N91 1 0.13735939 0.90573553 0.02533481 1 0 -0.247331 0 3.354003 0 0 -0.169572 0 3.634214 0 0 -0.182786 0 3.644156 0 -1.236868 0 -0.358028 -0.161679 0 3.627891 0
|
| 141 |
+
O O92 1 0.73390174 0.50325685 0.51621931 1 0 -0.337184 0 2.307186 0 0 -0.269163 0 2.533392 0 0 -0.289602 0 2.530399 0 -1.079371 0 -0.141366 -0.254885 0 2.535168 0
|
| 142 |
+
O O93 1 0.23033288 0.49674003 0.48396078 1 0 -0.335662 0 2.305068 0 0 -0.268271 0 2.532538 0 0 -0.288575 0 2.52956 0 -1.079388 0 -0.141281 -0.254102 0 2.534225 0
|
| 143 |
+
O O94 1 0.75894978 0.21294531 0.49945357 1 0 -0.336152 0 2.297799 0 0 -0.267699 0 2.522557 0 0 -0.288113 0 2.520588 0 -1.065646 0 -0.141431 -0.253528 0 2.523752 0
|
| 144 |
+
O O95 1 0.54439984 0.78716492 0.50060448 1 0 -0.336553 0 2.297799 0 0 -0.269183 0 2.522942 0 0 -0.289661 0 2.520989 0 -1.079881 0 -0.140544 -0.254988 0 2.524162 0
|
| 145 |
+
O O96 1 0.46994654 0.23667898 0.27107939 1 0 -0.338752 0 2.296318 0 0 -0.268525 0 2.520841 0 0 -0.289984 0 2.519474 0 -1.077962 0 -0.141309 -0.253737 0 2.521638 0
|
| 146 |
+
O O97 1 0.23164304 0.76333691 0.72894505 1 0 -0.338465 0 2.294265 0 0 -0.268883 0 2.5184 0 0 -0.290244 0 2.517029 0 -1.078048 0 -0.142162 -0.254185 0 2.519328 0
|
| 147 |
+
O O98 1 0.87690112 0.54004112 0.41597518 1 0 -0.479179 0 1.906655 0 0 -0.444683 0 2.099856 0 0 -0.460413 0 2.091721 0 -1.111442 0 -0.267352 -0.434239 0 2.105643 0
|
| 148 |
+
O O99 1 0.33634604 0.45982137 0.58414830 1 0 -0.477977 0 1.905388 0 0 -0.443584 0 2.09941 0 0 -0.459262 0 2.091352 0 -1.116068 0 -0.266805 -0.433187 0 2.105174 0
|
| 149 |
+
O O100 1 0.47742966 0.15451389 0.52101588 1 0 -0.491745 0 1.926419 0 0 -0.451693 0 2.130983 0 0 -0.468502 0 2.122173 0 -1.104075 0 -0.263573 -0.440748 0 2.137432 0
|
| 150 |
+
O O101 1 0.32086363 0.84502618 0.47849869 1 0 -0.493404 0 1.928012 0 0 -0.453645 0 2.131746 0 0 -0.470455 0 2.122859 0 -1.12769 0 -0.264627 -0.44268 0 2.138243 0
|
| 151 |
+
O O102 1 0.72359848 0.24811141 0.20800774 1 0 -0.484981 0 1.928882 0 0 -0.447613 0 2.128916 0 0 -0.465106 0 2.121493 0 -1.076898 0 -0.263817 -0.435922 0 2.134122 0
|
| 152 |
+
O O103 1 0.47416038 0.75212915 0.79196669 1 0 -0.487149 0 1.926766 0 0 -0.450066 0 2.126275 0 0 -0.467565 0 2.118825 0 -1.122988 0 -0.265857 -0.43836 0 2.131499 0
|
qmof_database/relaxed_structures/qmof-12afd16.cif
ADDED
|
@@ -0,0 +1,189 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH13C18N3O4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 11.80578898
|
| 5 |
+
_cell_length_b 14.37452726
|
| 6 |
+
_cell_length_c 17.49071122
|
| 7 |
+
_cell_angle_alpha 89.99993290
|
| 8 |
+
_cell_angle_beta 90.00000901
|
| 9 |
+
_cell_angle_gamma 89.99995374
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH13C18N3O4
|
| 12 |
+
_chemical_formula_sum 'Cd4 H52 C72 N12 O16'
|
| 13 |
+
_cell_volume 2968.21979053
|
| 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 |
+
Cd Cd0 1 0.99999991 0.36288394 0.01667959 1 1.283334 0 0.771362 0.875487 0 2.238775 0
|
| 35 |
+
Cd Cd1 1 0.00000150 0.63711521 0.98331934 1 1.28326 0 0.771359 0.875478 0 2.238839 0
|
| 36 |
+
Cd Cd2 1 0.00000133 0.86288647 0.48332012 1 1.283273 0 0.771349 0.875447 0 2.238837 0
|
| 37 |
+
Cd Cd3 1 0.99999999 0.13711510 0.51667761 1 1.283264 0 0.771353 0.875413 0 2.238906 0
|
| 38 |
+
H H4 1 0.99999907 0.40102279 0.21269847 1 0.10385 0 0.096325 0.124859 0 1.052646 0
|
| 39 |
+
H H5 1 0.00000064 0.59897775 0.78730160 1 0.103838 0 0.096369 0.124901 0 1.052699 0
|
| 40 |
+
H H6 1 0.99999883 0.90102318 0.28730183 1 0.103856 0 0.096318 0.124866 0 1.052639 0
|
| 41 |
+
H H7 1 0.99999927 0.09897633 0.71269772 1 0.103861 0 0.096322 0.124866 0 1.052655 0
|
| 42 |
+
H H8 1 0.20445206 0.40028709 0.13554433 1 0.101087 0 0.126684 0.101937 0 0.977469 0
|
| 43 |
+
H H9 1 0.20445289 0.59971226 0.86445571 1 0.101094 0 0.126672 0.101935 0 0.977434 0
|
| 44 |
+
H H10 1 0.79554491 0.90028787 0.36445534 1 0.101098 0 0.126658 0.101933 0 0.97736 0
|
| 45 |
+
H H11 1 0.79554702 0.09971178 0.63554476 1 0.10109 0 0.126719 0.102044 0 0.977367 0
|
| 46 |
+
H H12 1 0.79554596 0.59971276 0.86445574 1 0.101098 0 0.126682 0.101958 0 0.977419 0
|
| 47 |
+
H H13 1 0.79554682 0.40028759 0.13554551 1 0.101096 0 0.126698 0.102015 0 0.977338 0
|
| 48 |
+
H H14 1 0.20445227 0.09971128 0.63554473 1 0.101087 0 0.126724 0.10206 0 0.977397 0
|
| 49 |
+
H H15 1 0.20445269 0.90028806 0.36445474 1 0.101083 0 0.126723 0.102038 0 0.977399 0
|
| 50 |
+
H H16 1 0.99999989 0.51481211 0.44196125 1 0.056307 0 0.101139 0.114952 0 1.029857 0
|
| 51 |
+
H H17 1 0.99999907 0.48518810 0.55803773 1 0.055992 0 0.101136 0.114963 0 1.029808 0
|
| 52 |
+
H H18 1 0.99999924 0.01481264 0.05803885 1 0.055995 0 0.101139 0.114974 0 1.029835 0
|
| 53 |
+
H H19 1 0.00000047 0.98518651 0.94196065 1 0.056326 0 0.101137 0.114942 0 1.029859 0
|
| 54 |
+
H H20 1 0.99999977 0.69838976 0.24891069 1 0.075836 0 0.092925 0.100549 0 1.0634 0
|
| 55 |
+
H H21 1 0.99999994 0.30161008 0.75108881 1 0.075819 0 0.092932 0.100539 0 1.063402 0
|
| 56 |
+
H H22 1 0.99999917 0.19839071 0.25108980 1 0.07582 0 0.092925 0.100528 0 1.063416 0
|
| 57 |
+
H H23 1 0.00000054 0.80160983 0.74891027 1 0.075825 0 0.092926 0.100529 0 1.06344 0
|
| 58 |
+
H H24 1 0.41733757 0.34224839 0.89953217 1 0.06385 0 0.111013 0.114324 0 1.006175 0
|
| 59 |
+
H H25 1 0.41733732 0.65775081 0.10046789 1 0.074224 0 0.111027 0.114336 0 1.006162 0
|
| 60 |
+
H H26 1 0.58266211 0.84224969 0.60046749 1 0.06383 0 0.110997 0.114264 0 1.006242 0
|
| 61 |
+
H H27 1 0.58266243 0.15775010 0.39953317 1 0.063864 0 0.111007 0.114293 0 1.00623 0
|
| 62 |
+
H H28 1 0.58266130 0.65774937 0.10046790 1 0.063849 0 0.111042 0.114354 0 1.006191 0
|
| 63 |
+
H H29 1 0.58266239 0.34224903 0.89953333 1 0.074219 0 0.11102 0.114298 0 1.006199 0
|
| 64 |
+
H H30 1 0.41733675 0.15775016 0.39953258 1 0.074238 0 0.111008 0.11431 0 1.006227 0
|
| 65 |
+
H H31 1 0.41733644 0.84224905 0.60046748 1 0.074218 0 0.111024 0.11434 0 1.006204 0
|
| 66 |
+
H H32 1 0.20786491 0.34404051 0.90382015 1 0.129101 0 0.124227 0.099972 0 0.987776 0
|
| 67 |
+
H H33 1 0.20786466 0.65595883 0.09617989 1 0.129093 0 0.124224 0.099972 0 0.987784 0
|
| 68 |
+
H H34 1 0.79213392 0.84404237 0.59617951 1 0.129118 0 0.124235 0.09999 0 0.987731 0
|
| 69 |
+
H H35 1 0.79213424 0.15595936 0.40382060 1 0.129268 0 0.124213 0.099961 0 0.987849 0
|
| 70 |
+
H H36 1 0.79213311 0.65595654 0.09617992 1 0.129115 0 0.124246 0.099996 0 0.98774 0
|
| 71 |
+
H H37 1 0.79213336 0.34404241 0.90382133 1 0.129123 0 0.124223 0.099985 0 0.987832 0
|
| 72 |
+
H H38 1 0.20786494 0.15595886 0.40382056 1 0.129102 0 0.124226 0.099968 0 0.987811 0
|
| 73 |
+
H H39 1 0.20786378 0.84404118 0.59617948 1 0.129093 0 0.124221 0.099961 0 0.987795 0
|
| 74 |
+
H H40 1 0.41434485 0.39996631 0.14280820 1 0.078315 0 0.110684 0.113887 0 1.003059 0
|
| 75 |
+
H H41 1 0.41434484 0.60003290 0.85719243 1 0.078321 0 0.110685 0.113888 0 1.003042 0
|
| 76 |
+
H H42 1 0.58565381 0.89996723 0.35719262 1 0.06952 0 0.110686 0.1139 0 1.003018 0
|
| 77 |
+
H H43 1 0.58565423 0.10003255 0.64280746 1 0.078316 0 0.1107 0.113911 0 1.002999 0
|
| 78 |
+
H H44 1 0.58565401 0.60003354 0.85719244 1 0.069539 0 0.110694 0.113918 0 1.003007 0
|
| 79 |
+
H H45 1 0.58565403 0.39996694 0.14280821 1 0.06952 0 0.110681 0.113897 0 1.003016 0
|
| 80 |
+
H H46 1 0.41434506 0.10003191 0.64280803 1 0.069528 0 0.110696 0.113885 0 1.003015 0
|
| 81 |
+
H H47 1 0.41434548 0.89996660 0.35719147 1 0.078299 0 0.110693 0.113886 0 1.003012 0
|
| 82 |
+
H H48 1 0.99999912 0.34970756 0.42063515 1 0.483273 0 0.28918 0.315746 0 1.003347 0
|
| 83 |
+
H H49 1 0.99999899 0.65029195 0.57936440 1 0.483276 0 0.289175 0.315726 0 1.003406 0
|
| 84 |
+
H H50 1 0.99999968 0.84970756 0.07936577 1 0.483281 0 0.289151 0.315703 0 1.003398 0
|
| 85 |
+
H H51 1 0.99999927 0.15029126 0.92063436 1 0.483309 0 0.289181 0.315744 0 1.003371 0
|
| 86 |
+
H H52 1 0.99999913 0.30028687 0.33079778 1 0.477291 0 0.291972 0.298502 0 0.990452 0
|
| 87 |
+
H H53 1 0.99999982 0.69971194 0.66920235 1 0.477291 0 0.291971 0.298557 0 0.990417 0
|
| 88 |
+
H H54 1 0.99999887 0.80028743 0.16920205 1 0.477293 0 0.291971 0.298524 0 0.99043 0
|
| 89 |
+
H H55 1 0.99999924 0.19971208 0.83079751 1 0.477304 0 0.291978 0.298509 0 0.990455 0
|
| 90 |
+
C C56 1 0.99999982 0.56857270 0.13787239 1 1.544867 0 0.194775 0.564293 0 4.218636 0
|
| 91 |
+
C C57 1 0.00000243 0.43142714 0.86212654 1 1.544823 0 0.194777 0.564351 0 4.218795 0
|
| 92 |
+
C C58 1 0.00000086 0.06857313 0.36212818 1 1.544883 0 0.194778 0.564323 0 4.218581 0
|
| 93 |
+
C C59 1 0.00000046 0.93142844 0.63787127 1 1.544753 0 0.194679 0.564174 0 4.218677 0
|
| 94 |
+
C C60 1 0.00000060 0.55114910 0.22211935 1 -0.123287 0 -0.041429 -0.044577 0 4.089046 0
|
| 95 |
+
C C61 1 0.00000156 0.44885108 0.77788067 1 -0.123499 0 -0.04139 -0.044556 0 4.089184 0
|
| 96 |
+
C C62 1 0.00000001 0.05114931 0.27788061 1 -0.123459 0 -0.041351 -0.044474 0 4.088975 0
|
| 97 |
+
C C63 1 0.00000131 0.94885086 0.72211883 1 -0.123047 0 -0.041388 -0.044517 0 4.089053 0
|
| 98 |
+
C C64 1 0.00000059 0.61434135 0.35038854 1 -0.081313 0 -0.031328 -0.017922 0 4.053362 0
|
| 99 |
+
C C65 1 0.00000073 0.38565813 0.64961091 1 -0.081347 0 -0.031401 -0.018133 0 4.053534 0
|
| 100 |
+
C C66 1 0.99999996 0.11434174 0.14961079 1 -0.081323 0 -0.031372 -0.018027 0 4.053446 0
|
| 101 |
+
C C67 1 0.00000136 0.88565843 0.85038866 1 -0.081301 0 -0.031316 -0.017948 0 4.053374 0
|
| 102 |
+
C C68 1 0.99999991 0.44564539 0.33163815 1 0.44527 0 0.09427 0.316795 0 4.129492 0
|
| 103 |
+
C C69 1 0.00000065 0.55435236 0.66836306 1 0.444525 0 0.094294 0.316947 0 4.129166 0
|
| 104 |
+
C C70 1 0.99999964 0.94564595 0.16836268 1 0.444452 0 0.094203 0.316789 0 4.129486 0
|
| 105 |
+
C C71 1 0.00000092 0.05435389 0.83163797 1 0.444817 0 0.094261 0.316813 0 4.129504 0
|
| 106 |
+
C C72 1 0.00000140 0.69758926 0.40196159 1 1.52636 0 0.187023 0.562581 0 4.222903 0
|
| 107 |
+
C C73 1 0.00000077 0.30241021 0.59803843 1 1.526347 0 0.187032 0.56265 0 4.222865 0
|
| 108 |
+
C C74 1 0.99999991 0.19758904 0.09803880 1 1.526316 0 0.187048 0.562604 0 4.222902 0
|
| 109 |
+
C C75 1 0.00000225 0.80240975 0.90196122 1 1.526335 0 0.187046 0.56258 0 4.222839 0
|
| 110 |
+
C C76 1 0.99999989 0.46044524 0.25158251 1 -0.035967 0 -0.113338 -0.242686 0 3.90985 0
|
| 111 |
+
C C77 1 0.99999991 0.53955427 0.74841933 1 -0.035196 0 -0.113366 -0.242741 0 3.909876 0
|
| 112 |
+
C C78 1 0.99999964 0.96044569 0.24841716 1 -0.035174 0 -0.113312 -0.242701 0 3.909846 0
|
| 113 |
+
C C79 1 0.00000007 0.03955416 0.75158291 1 -0.03553 0 -0.11331 -0.242684 0 3.909839 0
|
| 114 |
+
C C80 1 0.25589801 0.38778513 0.08468935 1 0.556692 0 0.058782 0.107041 0 3.934328 0
|
| 115 |
+
C C81 1 0.25589884 0.61221487 0.91531070 1 0.556226 0 0.058764 0.106987 0 3.934299 0
|
| 116 |
+
C C82 1 0.74409897 0.88778657 0.41531091 1 0.556254 0 0.05878 0.106996 0 3.934256 0
|
| 117 |
+
C C83 1 0.74410107 0.11221520 0.58468976 1 0.556281 0 0.05872 0.106829 0 3.934339 0
|
| 118 |
+
C C84 1 0.74410001 0.61221402 0.91531129 1 0.556268 0 0.058757 0.107001 0 3.9343 0
|
| 119 |
+
C C85 1 0.74410002 0.38778636 0.08468938 1 0.556217 0 0.058705 0.106843 0 3.934344 0
|
| 120 |
+
C C86 1 0.25589820 0.11221397 0.58468973 1 0.55676 0 0.058713 0.106797 0 3.934356 0
|
| 121 |
+
C C87 1 0.25589780 0.88778673 0.41531031 1 0.556766 0 0.058713 0.106853 0 3.934276 0
|
| 122 |
+
C C88 1 0.00000063 0.52443576 0.38017754 1 0.043951 0 -0.098968 -0.209199 0 3.89652 0
|
| 123 |
+
C C89 1 0.00000069 0.47556233 0.61982248 1 0.043962 0 -0.098955 -0.209185 0 3.896411 0
|
| 124 |
+
C C90 1 0.00000000 0.02443481 0.11982187 1 0.043952 0 -0.098957 -0.209226 0 3.896448 0
|
| 125 |
+
C C91 1 0.00000047 0.97556467 0.88017700 1 0.043943 0 -0.099023 -0.209234 0 3.896512 0
|
| 126 |
+
C C92 1 0.99999981 0.62801595 0.27124773 1 0.014902 0 -0.116541 -0.17553 0 4.018864 0
|
| 127 |
+
C C93 1 0.00000160 0.37198180 0.72875178 1 0.015109 0 -0.116518 -0.175417 0 4.018783 0
|
| 128 |
+
C C94 1 0.99999996 0.12801726 0.22875107 1 0.01513 0 -0.11654 -0.175472 0 4.018797 0
|
| 129 |
+
C C95 1 0.00000136 0.87198291 0.77124781 1 0.014688 0 -0.116553 -0.17552 0 4.018862 0
|
| 130 |
+
C C96 1 0.37548607 0.35551767 0.95385186 1 0.030374 0 -0.080785 -0.173361 0 3.950981 0
|
| 131 |
+
C C97 1 0.37548582 0.64448156 0.04614878 1 0.03036 0 -0.080765 -0.173312 0 3.950948 0
|
| 132 |
+
C C98 1 0.62451360 0.85551971 0.54614837 1 0.03034 0 -0.080752 -0.173192 0 3.951132 0
|
| 133 |
+
C C99 1 0.62451563 0.14448144 0.45385115 1 0.030315 0 -0.080741 -0.173217 0 3.951155 0
|
| 134 |
+
C C100 1 0.62451449 0.64448008 0.04614879 1 0.030332 0 -0.080795 -0.173322 0 3.951084 0
|
| 135 |
+
C C101 1 0.62451474 0.35551967 0.95385187 1 0.030475 0 -0.080767 -0.173241 0 3.951096 0
|
| 136 |
+
C C102 1 0.37548357 0.14448083 0.45385113 1 0.030352 0 -0.080767 -0.173314 0 3.951054 0
|
| 137 |
+
C C103 1 0.37548577 0.85551910 0.54614893 1 0.030367 0 -0.080805 -0.173373 0 3.950995 0
|
| 138 |
+
C C104 1 0.25789375 0.35670662 0.95529604 1 0.416581 0 0.055955 0.103257 0 3.944134 0
|
| 139 |
+
C C105 1 0.25789351 0.64329339 0.04470458 1 0.416565 0 0.055944 0.103235 0 3.944173 0
|
| 140 |
+
C C106 1 0.74210422 0.85670858 0.54470418 1 0.416499 0 0.055916 0.10318 0 3.944188 0
|
| 141 |
+
C C107 1 0.74210371 0.14329319 0.45529535 1 0.416281 0 0.055939 0.103208 0 3.944434 0
|
| 142 |
+
C C108 1 0.74210426 0.64328975 0.04470460 1 0.416466 0 0.055908 0.103199 0 3.944242 0
|
| 143 |
+
C C109 1 0.74210366 0.35670924 0.95529493 1 0.416336 0 0.055923 0.103189 0 3.944335 0
|
| 144 |
+
C C110 1 0.25789465 0.14329265 0.45529590 1 0.41646 0 0.055912 0.10323 0 3.944289 0
|
| 145 |
+
C C111 1 0.25789431 0.85670805 0.54470472 1 0.416489 0 0.055953 0.103278 0 3.944169 0
|
| 146 |
+
C C112 1 0.43721160 0.37124405 0.02126999 1 -0.132953 0 0.011741 0.100325 0 3.981198 0
|
| 147 |
+
C C113 1 0.43721074 0.62875514 0.97873065 1 0.019756 0 0.011731 0.100253 0 3.981234 0
|
| 148 |
+
C C114 1 0.56278794 0.87124621 0.47873086 1 -0.132934 0 0.011717 0.10018 0 3.98141 0
|
| 149 |
+
C C115 1 0.56278915 0.12875498 0.52126922 1 -0.130445 0 0.011701 0.100163 0 3.981256 0
|
| 150 |
+
C C116 1 0.56278811 0.62875440 0.97873008 1 -0.133069 0 0.011726 0.100231 0 3.981249 0
|
| 151 |
+
C C117 1 0.56278897 0.37124540 0.02127000 1 0.019738 0 0.011722 0.100195 0 3.981272 0
|
| 152 |
+
C C118 1 0.43721093 0.12875433 0.52126922 1 0.022255 0 0.011732 0.100235 0 3.981176 0
|
| 153 |
+
C C119 1 0.43721141 0.87124486 0.47873028 1 0.019853 0 0.011731 0.100252 0 3.981319 0
|
| 154 |
+
C C120 1 0.37368344 0.38737951 0.08790935 1 -0.013264 0 -0.079884 -0.173406 0 3.943539 0
|
| 155 |
+
C C121 1 0.37368343 0.61261972 0.91209071 1 -0.01341 0 -0.079889 -0.173354 0 3.943502 0
|
| 156 |
+
C C122 1 0.62631438 0.88738103 0.41209148 1 -0.013445 0 -0.079889 -0.173363 0 3.943514 0
|
| 157 |
+
C C123 1 0.62631817 0.11261873 0.58790803 1 -0.015799 0 -0.079893 -0.173322 0 3.943609 0
|
| 158 |
+
C C124 1 0.62631712 0.61261964 0.91209187 1 -0.013289 0 -0.079896 -0.173383 0 3.943587 0
|
| 159 |
+
C C125 1 0.62631713 0.38738151 0.08790879 1 -0.013264 0 -0.079882 -0.173322 0 3.943605 0
|
| 160 |
+
C C126 1 0.37368364 0.11261812 0.58790802 1 -0.015925 0 -0.079898 -0.1733 0 3.943522 0
|
| 161 |
+
C C127 1 0.37368408 0.88738042 0.41209204 1 -0.01342 0 -0.079888 -0.173303 0 3.943476 0
|
| 162 |
+
N N128 1 0.19876502 0.37291097 0.01945359 1 -1.198998 0 -0.315998 -0.214772 0 3.48106 0
|
| 163 |
+
N N129 1 0.19876501 0.62708908 0.98054703 1 -1.198596 0 -0.315964 -0.214731 0 3.481048 0
|
| 164 |
+
N N130 1 0.80123367 0.87291297 0.48054669 1 -1.19848 0 -0.315937 -0.214724 0 3.481068 0
|
| 165 |
+
N N131 1 0.80123489 0.12708876 0.51945170 1 -1.19837 0 -0.31596 -0.214685 0 3.481005 0
|
| 166 |
+
N N132 1 0.80123639 0.62708679 0.98054878 1 -1.198528 0 -0.315964 -0.214789 0 3.480983 0
|
| 167 |
+
N N133 1 0.80123555 0.37291285 0.01945247 1 -1.198389 0 -0.315913 -0.214692 0 3.480986 0
|
| 168 |
+
N N134 1 0.19876520 0.12708827 0.51945281 1 -1.198875 0 -0.315929 -0.214653 0 3.481027 0
|
| 169 |
+
N N135 1 0.19876483 0.87291247 0.48054780 1 -1.198982 0 -0.315954 -0.214729 0 3.481047 0
|
| 170 |
+
N N136 1 0.00000071 0.35879624 0.36284785 1 -1.29706 0 -0.603138 -0.632084 0 3.372439 0
|
| 171 |
+
N N137 1 0.00000145 0.64120394 0.63715103 1 -1.297 0 -0.603192 -0.632279 0 3.372456 0
|
| 172 |
+
N N138 1 0.00000044 0.85879684 0.13715067 1 -1.29704 0 -0.603093 -0.632075 0 3.372434 0
|
| 173 |
+
N N139 1 0.00000088 0.14120333 0.86284821 1 -1.297065 0 -0.603136 -0.632103 0 3.37245 0
|
| 174 |
+
O O140 1 0.00000061 0.50156982 0.09020249 1 -1.225912 0 -0.345054 -0.598577 0 2.348739 0
|
| 175 |
+
O O141 1 0.00000240 0.49842966 0.90979581 1 -1.225449 0 -0.345108 -0.598664 0 2.348889 0
|
| 176 |
+
O O142 1 0.00000089 0.00156915 0.40979751 1 -1.225938 0 -0.345078 -0.598601 0 2.348732 0
|
| 177 |
+
O O143 1 0.00000043 0.99843381 0.59020308 1 -1.225472 0 -0.345049 -0.598546 0 2.348635 0
|
| 178 |
+
O O144 1 0.00000054 0.65355880 0.11503160 1 -1.160546 0 -0.330206 -0.559546 0 2.253321 0
|
| 179 |
+
O O145 1 0.00000078 0.34644276 0.88496899 1 -1.160516 0 -0.330182 -0.559545 0 2.253356 0
|
| 180 |
+
O O146 1 0.99999997 0.15355817 0.38496883 1 -1.160567 0 -0.33021 -0.559575 0 2.253367 0
|
| 181 |
+
O O147 1 0.00000050 0.84644479 0.61502890 1 -1.160471 0 -0.330129 -0.559457 0 2.253444 0
|
| 182 |
+
O O148 1 0.00000135 0.77841490 0.37041910 1 -1.165885 0 -0.345969 -0.576424 0 2.225354 0
|
| 183 |
+
O O149 1 0.00000081 0.22158527 0.62958092 1 -1.165892 0 -0.34593 -0.57637 0 2.225222 0
|
| 184 |
+
O O150 1 0.99999997 0.27841569 0.12957956 1 -1.165851 0 -0.345989 -0.576385 0 2.2253 0
|
| 185 |
+
O O151 1 0.00000144 0.72158346 0.87042052 1 -1.165894 0 -0.345991 -0.576334 0 2.225207 0
|
| 186 |
+
O O152 1 0.00000056 0.68743236 0.47420909 1 -1.18095 0 -0.337805 -0.575558 0 2.185956 0
|
| 187 |
+
O O153 1 0.00000075 0.31256712 0.52579150 1 -1.180926 0 -0.337838 -0.575612 0 2.186029 0
|
| 188 |
+
O O154 1 1.00000000 0.18743190 0.02579022 1 -1.180972 0 -0.337824 -0.575616 0 2.185911 0
|
| 189 |
+
O O155 1 0.00000141 0.81256655 0.97420871 1 -1.180928 0 -0.337812 -0.575617 0 2.186038 0
|
qmof_database/relaxed_structures/qmof-15fac80.cif
ADDED
|
@@ -0,0 +1,115 @@
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|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Cu2H9C14S2N7
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.09417964
|
| 5 |
+
_cell_length_b 11.29302527
|
| 6 |
+
_cell_length_c 11.82949333
|
| 7 |
+
_cell_angle_alpha 112.98616933
|
| 8 |
+
_cell_angle_beta 104.71558706
|
| 9 |
+
_cell_angle_gamma 90.10708321
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Cu2H9C14S2N7
|
| 12 |
+
_chemical_formula_sum 'Cu4 H18 C28 S4 N14'
|
| 13 |
+
_cell_volume 720.21492294
|
| 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 0.24434520 0.44113912 0.43498904 1 0 0.433974 0 2.112532 0 0 0.340365 0 2.611704 0 0 0.33392 0 2.571514 0 0 0.4941 0.347346 0 2.638024 0
|
| 49 |
+
Cu Cu1 1 0.80822552 0.05845166 0.56594067 1 0 0.434556 0 2.1112 0 0 0.341233 0 2.609885 0 0 0.334288 0 2.570114 0 0 0.495039 0.347682 0 2.636161 0
|
| 50 |
+
Cu Cu2 1 0.75567715 0.55886475 0.56500910 1 0 0.433848 0 2.112572 0 0 0.340233 0 2.611761 0 0 0.333767 0 2.571558 0 0 0.494039 0.347204 0 2.638109 0
|
| 51 |
+
Cu Cu3 1 0.19172392 0.94154847 0.43406337 1 0 0.434721 0 2.111112 0 0 0.341465 0 2.60971 0 0 0.334533 0 2.56998 0 0 0.495175 0.347924 0 2.636036 0
|
| 52 |
+
H H4 1 0.11315442 0.74996607 0.00030924 1 0 0.328432 0 0.845754 0 0 0.315707 0 0.897082 0 0 0.32264 0 0.892054 0 0 0.339607 0.310617 0 0.900864 0
|
| 53 |
+
H H5 1 0.88684008 0.25004147 0.99968110 1 0 0.32849 0 0.845674 0 0 0.315752 0 0.897008 0 0 0.322688 0 0.891977 0 0 0.339622 0.310662 0 0.900802 0
|
| 54 |
+
H H6 1 0.44391584 0.57166528 0.30832219 1 0 0.080826 0 0.955743 0 0 0.092414 0 1.015636 0 0 0.09472 0 1.013845 0 0 0.112164 0.090505 0 1.017225 0
|
| 55 |
+
H H7 1 0.13386314 0.92747817 0.69120169 1 0 0.081084 0 0.955583 0 0 0.092673 0 1.015548 0 0 0.094956 0 1.013796 0 0 0.111473 0.090858 0 1.017008 0
|
| 56 |
+
H H8 1 0.55612503 0.42833766 0.69167745 1 0 0.08083 0 0.955795 0 0 0.092375 0 1.015727 0 0 0.094679 0 1.013937 0 0 0.112175 0.090535 0 1.017228 0
|
| 57 |
+
H H9 1 0.86607933 0.07250706 0.30877830 1 0 0.081287 0 0.955538 0 0 0.092842 0 1.015493 0 0 0.095126 0 1.013738 0 0 0.111567 0.09103 0 1.016956 0
|
| 58 |
+
H H10 1 0.30418592 0.68631796 0.16937232 1 0 0.107482 0 0.962741 0 0 0.111663 0 1.039342 0 0 0.115611 0 1.036426 0 0 0.103914 0.10878 0 1.041513 0
|
| 59 |
+
H H11 1 0.13354907 0.81341053 0.83087384 1 0 0.107305 0 0.963085 0 0 0.111742 0 1.038787 0 0 0.115567 0 1.036129 0 0 0.104259 0.108904 0 1.040962 0
|
| 60 |
+
H H12 1 0.69584854 0.31368689 0.83062708 1 0 0.107524 0 0.962813 0 0 0.111743 0 1.039358 0 0 0.115691 0 1.036448 0 0 0.103952 0.108854 0 1.041524 0
|
| 61 |
+
H H13 1 0.86640749 0.18657766 0.16911009 1 0 0.107308 0 0.963032 0 0 0.111701 0 1.038799 0 0 0.115525 0 1.036143 0 0 0.104235 0.108861 0 1.04097 0
|
| 62 |
+
H H14 1 0.61935639 0.52214256 0.10978447 1 0 0.110288 0 0.963374 0 0 0.117678 0 1.030951 0 0 0.120776 0 1.029833 0 0 0.107194 0.115483 0 1.031936 0
|
| 63 |
+
H H15 1 0.50759523 0.97575992 0.89118010 1 0 0.109716 0 0.965555 0 0 0.116477 0 1.034268 0 0 0.119629 0 1.033077 0 0 0.106541 0.114226 0 1.035364 0
|
| 64 |
+
H H16 1 0.38068201 0.47785652 0.89021429 1 0 0.110297 0 0.963598 0 0 0.117683 0 1.031137 0 0 0.120781 0 1.030024 0 0 0.107198 0.115486 0 1.032129 0
|
| 65 |
+
H H17 1 0.49238808 0.02424139 0.10883433 1 0 0.109736 0 0.96563 0 0 0.116486 0 1.034316 0 0 0.119635 0 1.03313 0 0 0.106535 0.114232 0 1.035423 0
|
| 66 |
+
H H18 1 0.79067155 0.41044292 0.24926998 1 0 0.073039 0 0.99758 0 0 0.080939 0 1.068914 0 0 0.083694 0 1.066181 0 0 0.098909 0.078896 0 1.070903 0
|
| 67 |
+
H H19 1 0.53930316 0.08725516 0.75125618 1 0 0.072638 0 0.997589 0 0 0.081258 0 1.067901 0 0 0.08405 0 1.065127 0 0 0.099102 0.079156 0 1.069947 0
|
| 68 |
+
H H20 1 0.20937174 0.58955417 0.75072540 1 0 0.073016 0 0.997824 0 0 0.080889 0 1.069194 0 0 0.083634 0 1.06648 0 0 0.098921 0.07884 0 1.071179 0
|
| 69 |
+
H H21 1 0.46067084 0.91275097 0.24875946 1 0 0.072777 0 0.997558 0 0 0.081397 0 1.067803 0 0 0.084156 0 1.065065 0 0 0.099126 0.079294 0 1.069855 0
|
| 70 |
+
C C22 1 0.35231927 0.74831203 0.54885385 1 0 0.30428 0 3.92758 0 0 0.293752 0 4.207922 0 0 0.308087 0 4.227573 0 0 0.148455 0.283459 0 4.194532 0
|
| 71 |
+
C C23 1 0.80301729 0.75202575 0.44996977 1 0 0.305082 0 3.926503 0 0 0.294555 0 4.206553 0 0 0.308993 0 4.226606 0 0 0.149296 0.284392 0 4.192966 0
|
| 72 |
+
C C24 1 0.64767830 0.25168905 0.45114902 1 0 0.304488 0 3.927552 0 0 0.293952 0 4.207884 0 0 0.308284 0 4.227534 0 0 0.148472 0.283651 0 4.194483 0
|
| 73 |
+
C C25 1 0.19697811 0.24798003 0.55002854 1 0 0.305442 0 3.926589 0 0 0.294926 0 4.206588 0 0 0.309361 0 4.226652 0 0 0.149435 0.284756 0 4.193006 0
|
| 74 |
+
C C26 1 0.26201946 0.56166306 0.26131126 1 0 0.141807 0 3.656276 0 0 0.114779 0 3.899776 0 0 0.122223 0 3.914754 0 0 0.041526 0.109863 0 3.890091 0
|
| 75 |
+
C C27 1 0.99901344 0.93729195 0.73859840 1 0 0.138788 0 3.656416 0 0 0.111729 0 3.90026 0 0 0.119273 0 3.9151 0 0 0.040654 0.106631 0 3.890876 0
|
| 76 |
+
C C28 1 0.73801798 0.43833989 0.73868873 1 0 0.141677 0 3.656244 0 0 0.114702 0 3.899764 0 0 0.122147 0 3.914744 0 0 0.04145 0.10974 0 3.890041 0
|
| 77 |
+
C C29 1 0.00093641 0.06269828 0.26139120 1 0 0.138726 0 3.656403 0 0 0.111738 0 3.900179 0 0 0.119286 0 3.915019 0 0 0.040556 0.106624 0 3.8908 0
|
| 78 |
+
C C30 1 0.18105430 0.62724815 0.18380092 1 0 -0.139634 0 3.678567 0 0 -0.164539 0 3.940119 0 0 -0.169041 0 3.955456 0 0 -0.08555 -0.161601 0 3.92964 0
|
| 79 |
+
C C31 1 0.99582203 0.87201908 0.81653373 1 0 -0.139008 0 3.682754 0 0 -0.163548 0 3.942561 0 0 -0.168231 0 3.958138 0 0 -0.084755 -0.160796 0 3.932794 0
|
| 80 |
+
C C32 1 0.81897847 0.37275774 0.81620198 1 0 -0.139508 0 3.678547 0 0 -0.16444 0 3.940028 0 0 -0.16894 0 3.955361 0 0 -0.085442 -0.16149 0 3.929541 0
|
| 81 |
+
C C33 1 0.00413818 0.12797214 0.18345772 1 0 -0.139135 0 3.682976 0 0 -0.163636 0 3.94271 0 0 -0.168315 0 3.958284 0 0 -0.084816 -0.16088 0 3.932936 0
|
| 82 |
+
C C34 1 0.94483080 0.61839297 0.13072744 1 0 0.036522 0 3.812471 0 0 0.048991 0 4.049728 0 0 0.053212 0 4.069093 0 0 0.006271 0.046384 0 4.035886 0
|
| 83 |
+
C C35 1 0.81327330 0.88081252 0.87059057 1 0 0.034012 0 3.81774 0 0 0.047915 0 4.052062 0 0 0.052178 0 4.071551 0 0 0.004936 0.045152 0 4.038673 0
|
| 84 |
+
C C36 1 0.05520275 0.38160808 0.86927386 1 0 0.036401 0 3.812703 0 0 0.048932 0 4.049914 0 0 0.053143 0 4.069294 0 0 0.006214 0.046326 0 4.036059 0
|
| 85 |
+
C C37 1 0.18669735 0.11918176 0.12940939 1 0 0.034132 0 3.817952 0 0 0.047973 0 4.052277 0 0 0.052232 0 4.071765 0 0 0.004964 0.045219 0 4.03887 0
|
| 86 |
+
C C38 1 0.80283695 0.53671012 0.15308366 1 0 -0.135887 0 3.704948 0 0 -0.157559 0 3.95591 0 0 -0.164276 0 3.976123 0 0 -0.085279 -0.153491 0 3.942695 0
|
| 87 |
+
C C39 1 0.64797044 0.96144134 0.84768761 1 0 -0.135427 0 3.705637 0 0 -0.157543 0 3.95624 0 0 -0.164174 0 3.976371 0 0 -0.08488 -0.153285 0 3.942931 0
|
| 88 |
+
C C40 1 0.19720094 0.46328708 0.84691690 1 0 -0.13595 0 3.705341 0 0 -0.1576 0 3.956197 0 0 -0.164324 0 3.976417 0 0 -0.085334 -0.15354 0 3.942982 0
|
| 89 |
+
C C41 1 0.35200565 0.03855699 0.15232219 1 0 -0.135391 0 3.705858 0 0 -0.157492 0 3.956406 0 0 -0.164126 0 3.976536 0 0 -0.084819 -0.15324 0 3.943102 0
|
| 90 |
+
C C42 1 0.89776338 0.47383866 0.23026474 1 0 0.114247 0 3.696993 0 0 0.082826 0 3.952415 0 0 0.09049 0 3.965881 0 0 0.028957 0.077162 0 3.945001 0
|
| 91 |
+
C C43 1 0.66548222 0.02418376 0.77012414 1 0 0.115283 0 3.694988 0 0 0.083886 0 3.949812 0 0 0.09127 0 3.963524 0 0 0.029604 0.078202 0 3.94233 0
|
| 92 |
+
C C44 1 0.10227684 0.52616037 0.76973173 1 0 0.114143 0 3.69729 0 0 0.082702 0 3.952828 0 0 0.090404 0 3.966227 0 0 0.028833 0.077027 0 3.945434 0
|
| 93 |
+
C C45 1 0.33448052 0.97581548 0.22988320 1 0 0.114849 0 3.695429 0 0 0.083523 0 3.950149 0 0 0.090951 0 3.963849 0 0 0.029407 0.077833 0 3.942667 0
|
| 94 |
+
C C46 1 0.84026876 0.69113282 0.05746427 1 0 0.300362 0 3.753009 0 0 0.271824 0 4.022579 0 0 0.282972 0 4.036612 0 0 0.221058 0.264167 0 4.012991 0
|
| 95 |
+
C C47 1 0.78338536 0.80883806 0.94491521 1 0 0.300755 0 3.751629 0 0 0.272465 0 4.019448 0 0 0.283461 0 4.033857 0 0 0.221238 0.264823 0 4.00996 0
|
| 96 |
+
C C48 1 0.15974957 0.30886920 0.94253771 1 0 0.300683 0 3.752499 0 0 0.272009 0 4.022178 0 0 0.283167 0 4.036194 0 0 0.221094 0.264342 0 4.012611 0
|
| 97 |
+
C C49 1 0.21660674 0.19116107 0.05508618 1 0 0.300803 0 3.75179 0 0 0.272562 0 4.019505 0 0 0.283558 0 4.033914 0 0 0.221239 0.264913 0 4.010028 0
|
| 98 |
+
S S50 1 0.39351921 0.64091135 0.61062514 1 0 -0.327362 0 2.641801 0 0 -0.301647 0 3.081035 0 0 -0.307808 0 3.059114 0 0 -0.160799 -0.295566 0 3.094508 0
|
| 99 |
+
S S51 1 0.78255372 0.85980778 0.38859319 1 0 -0.327002 0 2.637566 0 0 -0.301304 0 3.076222 0 0 -0.307828 0 3.054887 0 0 -0.159119 -0.294935 0 3.089097 0
|
| 100 |
+
S S52 1 0.60649732 0.35908967 0.38937454 1 0 -0.327437 0 2.641602 0 0 -0.301715 0 3.080837 0 0 -0.307876 0 3.05891 0 0 -0.160838 -0.295631 0 3.094303 0
|
| 101 |
+
S S53 1 0.21742408 0.14020377 0.61140547 1 0 -0.327098 0 2.637433 0 0 -0.301382 0 3.076035 0 0 -0.307914 0 3.054707 0 0 -0.159159 -0.295007 0 3.088898 0
|
| 102 |
+
N N54 1 0.32496219 0.82572005 0.50363223 1 0 -0.503436 0 3.167535 0 0 -0.451896 0 3.500202 0 0 -0.463014 0 3.50172 0 0 -0.433186 -0.445292 0 3.500302 0
|
| 103 |
+
N N55 1 0.82099908 0.67444849 0.49501948 1 0 -0.503398 0 3.165664 0 0 -0.451372 0 3.497628 0 0 -0.463029 0 3.499454 0 0 -0.432347 -0.444801 0 3.49752 0
|
| 104 |
+
N N56 1 0.67501615 0.17428572 0.49636530 1 0 -0.503439 0 3.167637 0 0 -0.451893 0 3.500334 0 0 -0.463006 0 3.501827 0 0 -0.433056 -0.445275 0 3.500387 0
|
| 105 |
+
N N57 1 0.17900585 0.32555446 0.50498090 1 0 -0.503713 0 3.16577 0 0 -0.451702 0 3.497724 0 0 -0.463369 0 3.499565 0 0 -0.432432 -0.445138 0 3.497622 0
|
| 106 |
+
N N58 1 0.12475852 0.48766380 0.28763170 1 0 -0.292162 0 3.354565 0 0 -0.221599 0 3.650378 0 0 -0.230005 0 3.656271 0 0 -0.367304 -0.21668 0 3.646345 0
|
| 107 |
+
N N59 1 0.83546105 0.01104197 0.71258005 1 0 -0.288231 0 3.353825 0 0 -0.218565 0 3.650965 0 0 -0.226743 0 3.6568 0 0 -0.366712 -0.213502 0 3.646893 0
|
| 108 |
+
N N60 1 0.87528043 0.51233818 0.71236817 1 0 -0.291941 0 3.354634 0 0 -0.221407 0 3.650425 0 0 -0.229815 0 3.656314 0 0 -0.367132 -0.216491 0 3.646404 0
|
| 109 |
+
N N61 1 0.16449446 0.98895325 0.28741891 1 0 -0.288118 0 3.35392 0 0 -0.218524 0 3.651002 0 0 -0.226723 0 3.656858 0 0 -0.366504 -0.213436 0 3.646928 0
|
| 110 |
+
N N62 1 0.62083764 0.71323991 0.03678742 1 0 -0.278831 0 2.933074 0 0 -0.257519 0 3.226903 0 0 -0.26528 0 3.239569 0 0 -0.220469 -0.251823 0 3.218121 0
|
| 111 |
+
N N63 1 0.58547357 0.78651564 0.96679359 1 0 -0.281578 0 2.930591 0 0 -0.260845 0 3.224571 0 0 -0.268494 0 3.237384 0 0 -0.223389 -0.2553 0 3.215904 0
|
| 112 |
+
N N64 1 0.37917998 0.28675266 0.96322211 1 0 -0.278952 0 2.932718 0 0 -0.257607 0 3.226602 0 0 -0.265368 0 3.239259 0 0 -0.220527 -0.251905 0 3.217823 0
|
| 113 |
+
N N65 1 0.41452865 0.21347694 0.03321625 1 0 -0.281669 0 2.930684 0 0 -0.260957 0 3.224679 0 0 -0.268603 0 3.237488 0 0 -0.223464 -0.255416 0 3.21602 0
|
| 114 |
+
N N66 1 0.94635380 0.74996504 0.00079815 1 0 -0.378582 0 3.359351 0 0 -0.317018 0 3.581858 0 0 -0.334162 0 3.595627 0 0 -0.360619 -0.305699 0 3.573173 0
|
| 115 |
+
N N67 1 0.05364796 0.25003781 0.99919750 1 0 -0.378764 0 3.359244 0 0 -0.317145 0 3.581747 0 0 -0.334294 0 3.59551 0 0 -0.360572 -0.305824 0 3.573073 0
|
qmof_database/relaxed_structures/qmof-1f58054.cif
ADDED
|
@@ -0,0 +1,177 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Zn2H21RhC36(NO2)4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 13.96769124
|
| 5 |
+
_cell_length_b 15.15114343
|
| 6 |
+
_cell_length_c 15.29296690
|
| 7 |
+
_cell_angle_alpha 85.37967627
|
| 8 |
+
_cell_angle_beta 86.19309753
|
| 9 |
+
_cell_angle_gamma 86.74505745
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Zn2H21RhC36(NO2)4
|
| 12 |
+
_chemical_formula_sum 'Zn4 H42 Rh2 C72 N8 O16'
|
| 13 |
+
_cell_volume 3214.45522447
|
| 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 0.89509618 0.60219741 0.83888103 1 1.293929 0 0.673567 0.827305 0 2.423256 0
|
| 35 |
+
Zn Zn1 1 0.69136535 0.61581424 0.84825272 1 1.284485 0 0.663698 0.820327 0 2.398169 0
|
| 36 |
+
Zn Zn2 1 0.10489545 0.39780815 0.16112581 1 1.293945 0 0.673553 0.827418 0 2.423243 0
|
| 37 |
+
Zn Zn3 1 0.30862682 0.38418207 0.15175147 1 1.284506 0 0.663645 0.820246 0 2.398228 0
|
| 38 |
+
H H4 1 0.20925368 0.63601005 0.98203967 1 0.109971 0 0.111643 0.119183 0 1.027345 0
|
| 39 |
+
H H5 1 0.06025453 0.59071595 0.70805152 1 0.136223 0 0.127811 0.105293 0 0.987845 0
|
| 40 |
+
H H6 1 0.23857391 0.59991278 0.70332155 1 0.093016 0 0.112933 0.118174 0 0.993254 0
|
| 41 |
+
H H7 1 0.03329683 0.62090375 0.97528365 1 0.145497 0 0.126772 0.107445 0 1.000036 0
|
| 42 |
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H H8 1 0.63079665 0.61459850 0.29441123 1 0.06805 0 0.105085 0.111647 0 1.00897 0
|
| 43 |
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H H9 1 0.63033543 0.61496887 0.13113117 1 0.085713 0 0.107448 0.110362 0 0.991888 0
|
| 44 |
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H H10 1 0.93887625 0.60877099 0.12080370 1 0.100607 0 0.113872 0.08561 0 1.010509 0
|
| 45 |
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H H11 1 0.65120543 0.65001561 0.57672043 1 0.085426 0 0.100687 0.101103 0 1.014659 0
|
| 46 |
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H H12 1 0.64216015 0.65591604 0.41544478 1 0.033251 0 0.099708 0.096893 0 1.015352 0
|
| 47 |
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H H13 1 0.94207852 0.57308897 0.38740786 1 0.104046 0 0.104533 0.107947 0 1.01949 0
|
| 48 |
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H H14 1 0.95033761 0.56894734 0.55107430 1 0.07194 0 0.102966 0.105598 0 1.011013 0
|
| 49 |
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H H15 1 0.64392423 0.32009758 0.87642576 1 0.056653 0 0.091532 0.102722 0 1.007866 0
|
| 50 |
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H H16 1 0.65065410 0.91217397 0.86179245 1 0.120294 0 0.118773 0.102014 0 0.985788 0
|
| 51 |
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H H17 1 0.94449106 0.34209605 0.80100797 1 0.117961 0 0.09847 0.104745 0 1.053804 0
|
| 52 |
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H H18 1 0.96489967 0.17958452 0.78897036 1 0.070656 0 0.100244 0.097329 0 1.00364 0
|
| 53 |
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H H19 1 0.95244198 0.86973868 0.79394416 1 0.112466 0 0.111565 0.119368 0 0.988367 0
|
| 54 |
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|
| 55 |
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H H21 1 0.54654892 0.67891402 0.71939631 1 0.125765 0 0.127521 0.101849 0 0.980628 0
|
| 56 |
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H H22 1 0.53072727 0.57107115 0.97640767 1 0.113671 0 0.122312 0.092728 0 1.009592 0
|
| 57 |
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H H23 1 0.35219690 0.56303975 0.97923832 1 0.13786 0 0.113576 0.128712 0 1.023439 0
|
| 58 |
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|
| 59 |
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| 60 |
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| 61 |
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| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
| 69 |
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|
| 70 |
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|
| 71 |
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|
| 72 |
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H H38 1 0.05551586 0.65790344 0.19900961 1 0.118259 0 0.098511 0.10476 0 1.053771 0
|
| 73 |
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|
| 74 |
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|
| 75 |
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H H41 1 0.03195632 0.96499941 0.20930727 1 0.063035 0 0.111581 0.118693 0 0.991446 0
|
| 76 |
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H H42 1 0.45344247 0.32112206 0.28060578 1 0.126437 0 0.12749 0.101836 0 0.980747 0
|
| 77 |
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H H43 1 0.46926328 0.42892987 0.02358908 1 0.113488 0 0.1223 0.092723 0 1.009712 0
|
| 78 |
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H H44 1 0.64779189 0.43695467 0.02075572 1 0.138035 0 0.113606 0.128636 0 1.023605 0
|
| 79 |
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H H45 1 0.63226425 0.31795903 0.28823435 1 0.095434 0 0.115974 0.122732 0 0.988121 0
|
| 80 |
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Rh Rh46 1 0.62406206 0.11206966 0.87189006 1 0.202997 0 0.292237 0.034288 0 2.378286 0
|
| 81 |
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Rh Rh47 1 0.37594471 0.88793736 0.12810085 1 0.203033 0 0.292332 0.034383 0 2.37855 0
|
| 82 |
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C C48 1 0.23952862 0.61849375 0.84295247 1 -0.057589 0 0.015106 0.098135 0 3.989643 0
|
| 83 |
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C C49 1 0.18006795 0.62454709 0.91995144 1 -0.027766 0 -0.071461 -0.152005 0 3.905506 0
|
| 84 |
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C C50 1 0.79358849 0.33880765 0.84193807 1 -0.071428 0 -0.022662 -0.021829 0 3.967297 0
|
| 85 |
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C C51 1 0.09714335 0.60063357 0.76679753 1 0.512245 0 0.058825 0.105804 0 3.918106 0
|
| 86 |
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C C52 1 0.78462595 0.61258721 0.11335424 1 -0.050887 0 -0.020745 -0.090643 0 3.974987 0
|
| 87 |
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C C53 1 0.80102941 0.60894992 0.57404044 1 0.001639 0 -0.016146 -0.02773 0 3.956679 0
|
| 88 |
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C C54 1 0.19600945 0.60699393 0.76488622 1 0.014457 0 -0.077136 -0.171427 0 3.94921 0
|
| 89 |
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C C55 1 0.08185538 0.61724266 0.91680258 1 0.480008 0 0.062642 0.114033 0 3.885056 0
|
| 90 |
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C C56 1 0.78742387 0.61046440 0.01571110 1 1.588935 0 0.212658 0.590791 0 4.201615 0
|
| 91 |
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C C57 1 0.78580851 0.43677027 0.85061947 1 1.530192 0 0.208672 0.579589 0 4.184911 0
|
| 92 |
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C C58 1 0.69821318 0.61487509 0.25437640 1 0.004448 0 -0.091983 -0.18394 0 3.978184 0
|
| 93 |
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C C59 1 0.79039302 0.78166857 0.83187634 1 1.579163 0 0.212857 0.596967 0 4.18846 0
|
| 94 |
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|
| 95 |
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C C61 1 0.86930577 0.61149207 0.15789072 1 0.524266 0 0.053085 0.087132 0 3.960788 0
|
| 96 |
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C C62 1 0.80478484 0.60773430 0.67195693 1 1.585021 0 0.216358 0.5949 0 4.165452 0
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| 97 |
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C C63 1 0.34452339 0.62200896 0.84488179 1 -0.058217 0 0.01989 0.113751 0 3.975859 0
|
| 98 |
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|
| 99 |
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C C65 1 0.79156763 0.61290983 0.39006419 1 0.009411 0 -0.007959 0.037216 0 3.99359 0
|
| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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|
| 105 |
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C C71 1 0.71320283 0.28693471 0.85862535 1 -0.056732 0 -0.111658 -0.13478 0 4.002535 0
|
| 106 |
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|
| 107 |
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C C73 1 0.88414128 0.30001486 0.81649451 1 -0.022236 0 -0.102435 -0.123403 0 3.993246 0
|
| 108 |
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C C74 1 0.72281404 0.19481454 0.85213884 1 -0.073802 0 -0.153439 -0.124456 0 4.116587 0
|
| 109 |
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C C75 1 0.81557928 0.15650199 0.82771098 1 0.027776 0 -0.031851 0.00378 0 4.051776 0
|
| 110 |
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C C76 1 0.81825967 0.06133559 0.82476790 1 0.387035 0 0.108268 0.189158 0 3.956283 0
|
| 111 |
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C C77 1 0.89470983 0.20926943 0.80921643 1 -0.106263 0 -0.089401 -0.101294 0 3.997504 0
|
| 112 |
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C C78 1 0.89073746 0.91483803 0.80752422 1 -0.037785 0 -0.074138 -0.061294 0 3.972202 0
|
| 113 |
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C C79 1 0.89885077 0.00578300 0.80595100 1 0.009204 0 -0.084237 -0.16073 0 3.981436 0
|
| 114 |
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C C80 1 0.49984642 0.65482305 0.77520166 1 0.433953 0 0.060458 0.104361 0 3.926049 0
|
| 115 |
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C C81 1 0.49091070 0.59377466 0.91918086 1 0.512721 0 0.055944 0.09826 0 3.91901 0
|
| 116 |
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C C82 1 0.39166854 0.59107767 0.92056074 1 -0.060917 0 -0.072719 -0.166048 0 3.916603 0
|
| 117 |
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C C83 1 0.40076988 0.65515160 0.77141568 1 0.027154 0 -0.076493 -0.174575 0 3.946451 0
|
| 118 |
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C C84 1 0.76045814 0.38149729 0.15704911 1 -0.057081 0 0.015036 0.097812 0 3.99006 0
|
| 119 |
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C C85 1 0.81992728 0.37543332 0.08005240 1 -0.027471 0 -0.071308 -0.151656 0 3.904956 0
|
| 120 |
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C C86 1 0.20641680 0.66119654 0.15807338 1 -0.071393 0 -0.022734 -0.021646 0 3.96692 0
|
| 121 |
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C C87 1 0.90284540 0.39934683 0.23320861 1 0.512357 0 0.058847 0.105816 0 3.918134 0
|
| 122 |
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C C88 1 0.21537181 0.38742572 0.88664325 1 -0.050243 0 -0.020729 -0.090616 0 3.974782 0
|
| 123 |
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|
| 124 |
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C C90 1 0.80397966 0.39299380 0.23511416 1 0.014292 0 -0.077151 -0.171503 0 3.949736 0
|
| 125 |
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C C91 1 0.91814302 0.38273176 0.08320414 1 0.479495 0 0.062476 0.113851 0 3.88499 0
|
| 126 |
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C C92 1 0.21256836 0.38954385 0.98429159 1 1.58928 0 0.212701 0.590978 0 4.201812 0
|
| 127 |
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C C93 1 0.21419685 0.56323329 0.14938744 1 1.530401 0 0.208541 0.579235 0 4.184684 0
|
| 128 |
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C C94 1 0.30178580 0.38512924 0.74561902 1 0.004439 0 -0.091958 -0.183813 0 3.978119 0
|
| 129 |
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C C95 1 0.20961665 0.21832451 0.16811670 1 1.579212 0 0.213058 0.597136 0 4.18807 0
|
| 130 |
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C C96 1 0.30261609 0.38547519 0.83620501 1 -0.032446 0 -0.072157 -0.049482 0 3.987783 0
|
| 131 |
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C C97 1 0.13069580 0.38851758 0.84210289 1 0.523699 0 0.053104 0.087121 0 3.960686 0
|
| 132 |
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C C98 1 0.19520669 0.39227397 0.32804384 1 1.584818 0 0.216302 0.594894 0 4.165631 0
|
| 133 |
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C C99 1 0.65546436 0.37799073 0.15511651 1 -0.058644 0 0.019902 0.113802 0 3.976091 0
|
| 134 |
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C C100 1 0.21328707 0.38595025 0.70633920 1 0.459427 0 0.118871 0.200352 0 4.014291 0
|
| 135 |
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C C101 1 0.20842953 0.38708853 0.60993241 1 0.009104 0 -0.007963 0.037169 0 3.993755 0
|
| 136 |
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C C102 1 0.28552438 0.36728785 0.46518121 1 -0.095002 0 -0.087348 -0.089634 0 4.002668 0
|
| 137 |
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C C103 1 0.19955732 0.12017393 0.17221213 1 0.039671 0 -0.019075 -0.074392 0 3.979877 0
|
| 138 |
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C C104 1 0.29015671 0.36500695 0.55573309 1 -0.058846 0 -0.093517 -0.132107 0 4.006095 0
|
| 139 |
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C C105 1 0.12148579 0.41080143 0.57038634 1 -0.074429 0 -0.085927 -0.118337 0 3.960723 0
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| 140 |
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C C106 1 0.11694283 0.41267242 0.47958786 1 0.038823 0 -0.082547 -0.087313 0 3.970669 0
|
| 141 |
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C C107 1 0.28680771 0.71306410 0.14139274 1 -0.056425 0 -0.111696 -0.134883 0 4.002445 0
|
| 142 |
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C C108 1 0.27841737 0.06224297 0.15424097 1 0.411143 0 0.039704 0.036014 0 3.903445 0
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| 143 |
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C C109 1 0.11586069 0.69998610 0.18350819 1 -0.022301 0 -0.102447 -0.123435 0 3.993165 0
|
| 144 |
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C C110 1 0.27719643 0.80518770 0.14786725 1 -0.073805 0 -0.153347 -0.124303 0 4.116394 0
|
| 145 |
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C C111 1 0.18442923 0.84349765 0.17229016 1 0.027534 0 -0.031856 0.003732 0 4.051784 0
|
| 146 |
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C C112 1 0.18174907 0.93866077 0.17522888 1 0.386511 0 0.108277 0.189246 0 3.956101 0
|
| 147 |
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C C113 1 0.10529860 0.79073223 0.19078065 1 -0.106405 0 -0.089408 -0.101343 0 3.997326 0
|
| 148 |
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C C114 1 0.10926865 0.08515507 0.19246704 1 -0.03757 0 -0.073909 -0.0609 0 3.97184 0
|
| 149 |
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C C115 1 0.10115323 0.99421014 0.19403645 1 0.009245 0 -0.084256 -0.160858 0 3.981236 0
|
| 150 |
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C C116 1 0.50014120 0.34519189 0.22479427 1 0.433245 0 0.060403 0.104141 0 3.926467 0
|
| 151 |
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C C117 1 0.50907943 0.40623363 0.08081736 1 0.512602 0 0.055931 0.098141 0 3.918975 0
|
| 152 |
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C C118 1 0.60832383 0.40892862 0.07943947 1 -0.060767 0 -0.072795 -0.165992 0 3.916585 0
|
| 153 |
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C C119 1 0.59921678 0.34485472 0.22858221 1 0.027277 0 -0.076531 -0.174579 0 3.946725 0
|
| 154 |
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N N120 1 0.04105807 0.60523920 0.84154971 1 -1.239293 0 -0.319625 -0.205854 0 3.517773 0
|
| 155 |
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N N121 1 0.54426908 0.62412991 0.84776025 1 -1.235598 0 -0.319501 -0.193699 0 3.521452 0
|
| 156 |
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N N122 1 0.87107329 0.61238412 0.24495469 1 -1.185819 0 -0.314165 -0.300612 0 3.312068 0
|
| 157 |
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N N123 1 0.72917733 0.02631227 0.84488932 1 -1.111493 0 -0.353444 -0.13294 0 3.759479 0
|
| 158 |
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N N124 1 0.95893657 0.39473853 0.15845631 1 -1.239259 0 -0.319637 -0.205923 0 3.51783 0
|
| 159 |
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N N125 1 0.45572018 0.37588173 0.15223452 1 -1.235784 0 -0.319385 -0.193339 0 3.521334 0
|
| 160 |
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N N126 1 0.12892650 0.38761890 0.75503948 1 -1.186042 0 -0.314171 -0.300531 0 3.31184 0
|
| 161 |
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N N127 1 0.27083385 0.97367878 0.15510836 1 -1.111249 0 -0.353527 -0.133029 0 3.759446 0
|
| 162 |
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O O128 1 0.86882883 0.61602867 0.97407405 1 -1.174353 0 -0.309909 -0.548615 0 2.342438 0
|
| 163 |
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O O129 1 0.72512553 0.62349288 0.71541972 1 -1.180488 0 -0.319615 -0.561145 0 2.348255 0
|
| 164 |
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O O130 1 0.70730989 0.60288258 0.98201555 1 -1.17221 0 -0.318596 -0.557333 0 2.343736 0
|
| 165 |
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O O131 1 0.70309988 0.47692427 0.85043242 1 -1.166601 0 -0.324424 -0.555589 0 2.294729 0
|
| 166 |
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O O132 1 0.88597299 0.59143868 0.70445844 1 -1.165613 0 -0.313334 -0.540514 0 2.301633 0
|
| 167 |
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O O133 1 0.86490092 0.47295855 0.85870870 1 -1.16537 0 -0.319001 -0.5495 0 2.364177 0
|
| 168 |
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O O134 1 0.70737238 0.75193372 0.84974103 1 -1.157963 0 -0.32315 -0.551408 0 2.280728 0
|
| 169 |
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O O135 1 0.86805003 0.73559294 0.81731621 1 -1.166869 0 -0.318082 -0.549674 0 2.352042 0
|
| 170 |
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O O136 1 0.13116119 0.38398092 0.02592735 1 -1.17456 0 -0.309911 -0.548652 0 2.342662 0
|
| 171 |
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O O137 1 0.27487313 0.37650275 0.28458484 1 -1.179945 0 -0.319503 -0.561072 0 2.348218 0
|
| 172 |
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O O138 1 0.29268076 0.39711573 0.01798662 1 -1.172398 0 -0.318615 -0.557504 0 2.34405 0
|
| 173 |
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O O139 1 0.29690857 0.52307670 0.14956732 1 -1.166783 0 -0.324386 -0.555498 0 2.294492 0
|
| 174 |
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O O140 1 0.11402250 0.40856296 0.29554258 1 -1.165884 0 -0.313296 -0.540479 0 2.302004 0
|
| 175 |
+
O O141 1 0.13510476 0.52703832 0.14130521 1 -1.165351 0 -0.31896 -0.549435 0 2.364315 0
|
| 176 |
+
O O142 1 0.29264519 0.24805727 0.15026351 1 -1.157944 0 -0.323285 -0.551461 0 2.280446 0
|
| 177 |
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O O143 1 0.13196288 0.26440679 0.18267423 1 -1.16695 0 -0.318112 -0.549842 0 2.351938 0
|
qmof_database/relaxed_structures/qmof-23596df.cif
ADDED
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH14C29N2(OF)6
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 16.41594815
|
| 5 |
+
_cell_length_b 22.48417663
|
| 6 |
+
_cell_length_c 30.39883279
|
| 7 |
+
_cell_angle_alpha 89.99990782
|
| 8 |
+
_cell_angle_beta 90.00008941
|
| 9 |
+
_cell_angle_gamma 90.00006031
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH14C29N2(OF)6
|
| 12 |
+
_chemical_formula_sum 'Zn8 H112 C232 N16 O48 F48'
|
| 13 |
+
_cell_volume 11220.18115029
|
| 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 0.06688140 0.53079930 0.21976703 1 1.29505 0 0.669777 0.826727 0 2.412856 0
|
| 35 |
+
Zn Zn1 1 0.43311714 0.96920143 0.71976737 1 1.295034 0 0.669775 0.82672 0 2.412856 0
|
| 36 |
+
Zn Zn2 1 0.56688106 0.96920052 0.78023225 1 1.293896 0 0.669751 0.826624 0 2.412878 0
|
| 37 |
+
Zn Zn3 1 0.93311838 0.53079912 0.28023255 1 1.293879 0 0.669794 0.826772 0 2.412862 0
|
| 38 |
+
Zn Zn4 1 0.93311784 0.46920192 0.78023303 1 1.295037 0 0.669758 0.826704 0 2.412787 0
|
| 39 |
+
Zn Zn5 1 0.56688209 0.03079802 0.28023236 1 1.295057 0 0.669787 0.826755 0 2.412788 0
|
| 40 |
+
Zn Zn6 1 0.43311940 0.03079803 0.21976715 1 1.29387 0 0.66975 0.82675 0 2.412821 0
|
| 41 |
+
Zn Zn7 1 0.06688146 0.46920166 0.71976719 1 1.293865 0 0.669761 0.826692 0 2.412882 0
|
| 42 |
+
H H8 1 0.09078481 0.47493834 0.13334369 1 0.155861 0 0.12628 0.102708 0 1.004774 0
|
| 43 |
+
H H9 1 0.40921458 0.02506198 0.63334355 1 0.155877 0 0.126285 0.102723 0 1.004766 0
|
| 44 |
+
H H10 1 0.59078469 0.02506180 0.86665654 1 0.155861 0 0.126279 0.102712 0 1.004741 0
|
| 45 |
+
H H11 1 0.90921488 0.47493751 0.36665595 1 0.156017 0 0.12628 0.102713 0 1.004763 0
|
| 46 |
+
H H12 1 0.90921442 0.52506244 0.86665604 1 0.15602 0 0.126256 0.102668 0 1.004807 0
|
| 47 |
+
H H13 1 0.59078587 0.97493746 0.36665651 1 0.156018 0 0.126274 0.102707 0 1.004736 0
|
| 48 |
+
H H14 1 0.40921454 0.97493765 0.13334353 1 0.156006 0 0.126268 0.102714 0 1.004756 0
|
| 49 |
+
H H15 1 0.09078679 0.52506193 0.63334312 1 0.1559 0 0.126268 0.102696 0 1.004778 0
|
| 50 |
+
H H16 1 0.20146673 0.46512843 0.07622017 1 0.120793 0 0.124564 0.140454 0 0.964241 0
|
| 51 |
+
H H17 1 0.29853128 0.03487246 0.57622058 1 0.120792 0 0.124578 0.140473 0 0.964255 0
|
| 52 |
+
H H18 1 0.70146739 0.03487090 0.92378015 1 0.120796 0 0.124575 0.140469 0 0.964221 0
|
| 53 |
+
H H19 1 0.79853417 0.46512873 0.42378015 1 0.1207 0 0.124583 0.140494 0 0.964254 0
|
| 54 |
+
H H20 1 0.79853373 0.53487190 0.92378022 1 0.12075 0 0.124575 0.140469 0 0.964276 0
|
| 55 |
+
H H21 1 0.70146856 0.96512788 0.42377948 1 0.12079 0 0.12458 0.140476 0 0.96427 0
|
| 56 |
+
H H22 1 0.29853245 0.96512944 0.07621958 1 0.120787 0 0.12457 0.14045 0 0.964234 0
|
| 57 |
+
H H23 1 0.20147055 0.53487160 0.57622025 1 0.120811 0 0.124594 0.140509 0 0.964171 0
|
| 58 |
+
H H24 1 0.35153928 0.57744962 0.15810061 1 0.112351 0 0.124034 0.140647 0 0.965156 0
|
| 59 |
+
H H25 1 0.14846091 0.92254991 0.65810044 1 0.112335 0 0.124005 0.140615 0 0.965218 0
|
| 60 |
+
H H26 1 0.85153783 0.92255043 0.84189924 1 0.112371 0 0.124023 0.140656 0 0.965163 0
|
| 61 |
+
H H27 1 0.64846117 0.57744953 0.34190023 1 0.11236 0 0.124011 0.140597 0 0.965242 0
|
| 62 |
+
H H28 1 0.64845995 0.42255027 0.84190077 1 0.11236 0 0.12401 0.140611 0 0.965163 0
|
| 63 |
+
H H29 1 0.85153894 0.07744998 0.34189930 1 0.112351 0 0.124022 0.140629 0 0.965171 0
|
| 64 |
+
H H30 1 0.14846140 0.07744902 0.15810082 1 0.112364 0 0.124019 0.140602 0 0.965215 0
|
| 65 |
+
H H31 1 0.35153928 0.42254947 0.65810082 1 0.112313 0 0.124042 0.140672 0 0.965175 0
|
| 66 |
+
H H32 1 0.23382944 0.58295338 0.21141149 1 0.137598 0 0.128119 0.103876 0 0.989416 0
|
| 67 |
+
H H33 1 0.26617151 0.91704514 0.71141076 1 0.137594 0 0.128131 0.103903 0 0.989337 0
|
| 68 |
+
H H34 1 0.73382722 0.91704612 0.78858892 1 0.137592 0 0.128128 0.103917 0 0.989345 0
|
| 69 |
+
H H35 1 0.76616980 0.58295306 0.28858836 1 0.137602 0 0.128121 0.103898 0 0.98939 0
|
| 70 |
+
H H36 1 0.76616980 0.41704695 0.78858956 1 0.137633 0 0.128116 0.103845 0 0.989532 0
|
| 71 |
+
H H37 1 0.73382833 0.08295475 0.28858864 1 0.137585 0 0.128117 0.103873 0 0.98936 0
|
| 72 |
+
H H38 1 0.26617202 0.08295288 0.21141147 1 0.137582 0 0.128114 0.103874 0 0.989399 0
|
| 73 |
+
H H39 1 0.23382882 0.41704550 0.71141138 1 0.137557 0 0.128099 0.103857 0 0.989381 0
|
| 74 |
+
H H40 1 0.45064685 0.35740080 0.04671295 1 0.126578 0 0.121419 0.128815 0 0.970507 0
|
| 75 |
+
H H41 1 0.04934803 0.14259837 0.54671336 1 0.126609 0 0.121396 0.128824 0 0.970391 0
|
| 76 |
+
H H42 1 0.95065080 0.14259872 0.95328626 1 0.126571 0 0.121401 0.128828 0 0.970399 0
|
| 77 |
+
H H43 1 0.54935145 0.35740262 0.45328683 1 0.126607 0 0.121371 0.128788 0 0.970422 0
|
| 78 |
+
H H44 1 0.54935238 0.64259953 0.95328744 1 0.126599 0 0.121411 0.12882 0 0.970356 0
|
| 79 |
+
H H45 1 0.95065182 0.85740063 0.45328637 1 0.126565 0 0.121394 0.128826 0 0.970423 0
|
| 80 |
+
H H46 1 0.04934843 0.85740117 0.04671315 1 0.126596 0 0.121384 0.128812 0 0.970409 0
|
| 81 |
+
H H47 1 0.45064900 0.64259949 0.54671257 1 0.126576 0 0.121411 0.128831 0 0.97047 0
|
| 82 |
+
H H48 1 0.44313055 0.65356823 0.01294372 1 0.128075 0 0.115208 0.122878 0 0.990815 0
|
| 83 |
+
H H49 1 0.05686983 0.84643162 0.51294422 1 0.128071 0 0.115205 0.122869 0 0.990788 0
|
| 84 |
+
H H50 1 0.94312941 0.84643188 0.98705555 1 0.128086 0 0.115199 0.122877 0 0.990708 0
|
| 85 |
+
H H51 1 0.55686819 0.65356954 0.48705539 1 0.128051 0 0.11522 0.12291 0 0.990668 0
|
| 86 |
+
H H52 1 0.55686991 0.34643166 0.98705733 1 0.128097 0 0.115213 0.122884 0 0.990785 0
|
| 87 |
+
H H53 1 0.94313001 0.15356872 0.48705552 1 0.128062 0 0.11524 0.122926 0 0.990688 0
|
| 88 |
+
H H54 1 0.05686861 0.15356979 0.01294418 1 0.128049 0 0.115236 0.122913 0 0.99067 0
|
| 89 |
+
H H55 1 0.44313105 0.34643258 0.51294336 1 0.12807 0 0.115211 0.122883 0 0.990841 0
|
| 90 |
+
H H56 1 0.48710677 0.89465429 0.37062903 1 0.054108 0 0.104224 0.105432 0 1.006768 0
|
| 91 |
+
H H57 1 0.01289343 0.60534566 0.87062814 1 0.054119 0 0.104256 0.105456 0 1.00682 0
|
| 92 |
+
H H58 1 0.98710546 0.60534630 0.62937027 1 0.054121 0 0.104221 0.105441 0 1.006766 0
|
| 93 |
+
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O O414 1 0.48916568 0.09380627 0.30683858 1 -1.169098 0 -0.316039 -0.549415 0 2.324533 0
|
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O O415 1 0.01083361 0.40619323 0.80683995 1 -1.16913 0 -0.316106 -0.549502 0 2.324607 0
|
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F F416 1 0.35509251 0.76351213 0.47005031 1 -0.609987 0 -0.106113 -0.214461 0 1.29573 0
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F F417 1 0.14491163 0.73648672 0.97005101 1 -0.609993 0 -0.106136 -0.214486 0 1.295735 0
|
| 452 |
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F F418 1 0.85509172 0.73648792 0.52994856 1 -0.609777 0 -0.106136 -0.21448 0 1.295735 0
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F F419 1 0.64490882 0.76351138 0.02994866 1 -0.609999 0 -0.106138 -0.214523 0 1.295697 0
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F F420 1 0.64490794 0.23648776 0.52994877 1 -0.610011 0 -0.106154 -0.21451 0 1.295674 0
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F F421 1 0.85509492 0.26351361 0.02995102 1 -0.609678 0 -0.106088 -0.214465 0 1.295763 0
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F F422 1 0.14490934 0.26351242 0.47005118 1 -0.610018 0 -0.106144 -0.214508 0 1.295741 0
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F F423 1 0.35509711 0.23648628 0.97004943 1 -0.610004 0 -0.10609 -0.214436 0 1.295824 0
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F F424 1 0.37715081 0.71011287 0.41084216 1 -0.62489 0 -0.100985 -0.20668 0 1.297761 0
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F F427 1 0.62284983 0.71011154 0.08915655 1 -0.624804 0 -0.100955 -0.206694 0 1.297772 0
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F F428 1 0.62284781 0.28988657 0.58915692 1 -0.624874 0 -0.100984 -0.206694 0 1.297787 0
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F F429 1 0.87714974 0.21011200 0.08915762 1 -0.624832 0 -0.10096 -0.206652 0 1.297843 0
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F F430 1 0.12284836 0.21011225 0.41084399 1 -0.62481 0 -0.100947 -0.206657 0 1.297832 0
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F F431 1 0.37715428 0.28988746 0.91084252 1 -0.624908 0 -0.101033 -0.206706 0 1.297839 0
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F F432 1 0.27598704 0.68816446 0.45472967 1 -0.612967 0 -0.108134 -0.211249 0 1.299337 0
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| 467 |
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F F433 1 0.22401279 0.81183576 0.95472870 1 -0.612962 0 -0.108122 -0.21123 0 1.299379 0
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F F434 1 0.77598823 0.81183553 0.54526913 1 -0.612998 0 -0.108092 -0.211211 0 1.299399 0
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F F435 1 0.72401357 0.68816463 0.04526973 1 -0.613021 0 -0.10814 -0.211282 0 1.299382 0
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F F436 1 0.72401158 0.31183588 0.54527040 1 -0.612977 0 -0.108105 -0.21122 0 1.29936 0
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F F437 1 0.77598767 0.18816680 0.04526873 1 -0.61297 0 -0.10811 -0.211236 0 1.299353 0
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F F438 1 0.22401283 0.18816481 0.45472994 1 -0.612975 0 -0.108129 -0.211245 0 1.299318 0
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F F439 1 0.27599115 0.31183392 0.95473100 1 -0.612919 0 -0.108093 -0.211227 0 1.29933 0
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F F440 1 0.16997681 0.77935475 0.47251643 1 -0.618291 0 -0.099462 -0.210251 0 1.310004 0
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F F441 1 0.33001942 0.72064276 0.97251731 1 -0.618512 0 -0.099447 -0.210238 0 1.310019 0
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| 476 |
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F F442 1 0.66997660 0.72064382 0.52748261 1 -0.618465 0 -0.099445 -0.210261 0 1.309938 0
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| 477 |
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F F443 1 0.83002333 0.77935593 0.02748351 1 -0.618437 0 -0.099465 -0.210279 0 1.309943 0
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| 478 |
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F F444 1 0.83002243 0.22064514 0.52748363 1 -0.618285 0 -0.099477 -0.210285 0 1.309962 0
|
| 479 |
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F F445 1 0.66997616 0.27935713 0.02748374 1 -0.618433 0 -0.09943 -0.210265 0 1.310006 0
|
| 480 |
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F F446 1 0.33002142 0.27935696 0.47251680 1 -0.618507 0 -0.099437 -0.210241 0 1.309993 0
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| 481 |
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F F447 1 0.16998200 0.22064396 0.97251820 1 -0.61852 0 -0.099481 -0.210256 0 1.30991 0
|
| 482 |
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F F448 1 0.14489324 0.84041952 0.41775836 1 -0.622171 0 -0.098204 -0.207067 0 1.311477 0
|
| 483 |
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F F449 1 0.35510770 0.65958166 0.91775769 1 -0.622093 0 -0.09823 -0.207121 0 1.311425 0
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F F450 1 0.64489310 0.65958125 0.58224197 1 -0.622073 0 -0.098197 -0.207082 0 1.311453 0
|
| 485 |
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F F451 1 0.85510698 0.84041838 0.08224282 1 -0.622057 0 -0.09823 -0.207116 0 1.31142 0
|
| 486 |
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F F452 1 0.85510661 0.15958125 0.58224203 1 -0.62216 0 -0.09819 -0.20708 0 1.311429 0
|
| 487 |
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F F453 1 0.64489214 0.34041867 0.08224303 1 -0.622084 0 -0.098228 -0.207121 0 1.311388 0
|
| 488 |
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F F454 1 0.35510675 0.34041997 0.41775776 1 -0.622099 0 -0.098226 -0.207115 0 1.311457 0
|
| 489 |
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F F455 1 0.14489347 0.15958284 0.91775856 1 -0.621993 0 -0.098295 -0.207203 0 1.311367 0
|
| 490 |
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F F456 1 0.24948307 0.85567647 0.46077452 1 -0.612288 0 -0.10459 -0.206325 0 1.305368 0
|
| 491 |
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F F457 1 0.25051678 0.64432107 0.96077214 1 -0.612357 0 -0.104594 -0.206398 0 1.305359 0
|
| 492 |
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F F458 1 0.74948278 0.64432305 0.53922590 1 -0.612304 0 -0.104589 -0.206343 0 1.30537 0
|
| 493 |
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F F459 1 0.75051840 0.85567712 0.03922631 1 -0.612279 0 -0.104561 -0.206335 0 1.30538 0
|
| 494 |
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F F460 1 0.75051739 0.14432298 0.53922554 1 -0.612299 0 -0.104594 -0.20636 0 1.305348 0
|
| 495 |
+
F F461 1 0.74948002 0.35567793 0.03922595 1 -0.612343 0 -0.104575 -0.206344 0 1.305409 0
|
| 496 |
+
F F462 1 0.25051585 0.35567862 0.46077285 1 -0.612313 0 -0.104599 -0.206379 0 1.305326 0
|
| 497 |
+
F F463 1 0.24948510 0.14432144 0.96077309 1 -0.612341 0 -0.104607 -0.206403 0 1.305411 0
|
qmof_database/relaxed_structures/qmof-27b7e03.cif
ADDED
|
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Hf3H20C33N3O16
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 14.13509816
|
| 5 |
+
_cell_length_b 14.13661599
|
| 6 |
+
_cell_length_c 14.14051671
|
| 7 |
+
_cell_angle_alpha 88.75835948
|
| 8 |
+
_cell_angle_beta 88.75952121
|
| 9 |
+
_cell_angle_gamma 88.79576777
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Hf3H20C33N3O16
|
| 12 |
+
_chemical_formula_sum 'Hf6 H40 C66 N6 O32'
|
| 13 |
+
_cell_volume 2823.67044836
|
| 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 |
+
Hf Hf0 1 0.18222690 0.19260464 0.04726117 1 2.618872 0 1.500211 2.146906 0 3.310608 0
|
| 35 |
+
Hf Hf1 1 0.28254748 0.98621891 0.15299034 1 2.621777 0 1.50052 2.147047 0 3.311074 0
|
| 36 |
+
Hf Hf2 1 0.96575350 0.08144047 0.03406181 1 2.614101 0 1.499748 2.147375 0 3.309075 0
|
| 37 |
+
Hf Hf3 1 0.07618892 0.09192192 0.25343601 1 2.621837 0 1.500042 2.146962 0 3.31048 0
|
| 38 |
+
Hf Hf4 1 0.17147290 0.97335513 0.93653001 1 2.614921 0 1.49902 2.147855 0 3.306695 0
|
| 39 |
+
Hf Hf5 1 0.06311298 0.87561023 0.14212157 1 2.618967 0 1.498727 2.147312 0 3.306855 0
|
| 40 |
+
H H6 1 0.83140530 0.46461600 0.79349316 1 0.082915 0 0.117066 0.135167 0 0.986769 0
|
| 41 |
+
H H7 1 0.85098767 0.64872722 0.80358777 1 0.072354 0 0.103863 0.116649 0 1.060256 0
|
| 42 |
+
H H8 1 0.40881829 0.60439623 0.38984686 1 0.085438 0 0.116824 0.135502 0 0.986427 0
|
| 43 |
+
H H9 1 0.38792085 0.41959782 0.37869971 1 0.100866 0 0.104042 0.118002 0 1.047523 0
|
| 44 |
+
H H10 1 0.82282026 0.74151056 0.52594767 1 0.094203 0 0.117524 0.136027 0 0.986006 0
|
| 45 |
+
H H11 1 0.83329475 0.76159535 0.70985128 1 0.080374 0 0.104063 0.116494 0 1.059708 0
|
| 46 |
+
H H12 1 0.41893678 0.31879692 0.66493119 1 0.088667 0 0.116959 0.1354 0 0.986213 0
|
| 47 |
+
H H13 1 0.40723375 0.29748410 0.48037205 1 0.086236 0 0.103817 0.117383 0 1.048734 0
|
| 48 |
+
H H14 1 0.55429978 0.73192105 0.80231423 1 0.095617 0 0.117289 0.135581 0 0.986052 0
|
| 49 |
+
H H15 1 0.73836111 0.74238361 0.82166327 1 0.089146 0 0.103847 0.116516 0 1.059965 0
|
| 50 |
+
H H16 1 0.69466240 0.32909114 0.37983364 1 0.101511 0 0.116775 0.135762 0 0.986033 0
|
| 51 |
+
H H17 1 0.50993144 0.31778171 0.35904647 1 0.082937 0 0.103984 0.11791 0 1.048461 0
|
| 52 |
+
H H18 1 0.25839181 0.16822804 0.22954009 1 0.581596 0 0.326791 0.391617 0 0.897057 0
|
| 53 |
+
H H19 1 0.08797825 0.14008760 0.88114448 1 0.599822 0 0.3375 0.41729 0 0.858212 0
|
| 54 |
+
H H20 1 0.91013238 0.99785903 0.20074729 1 0.646957 0 0.337682 0.418094 0 0.856812 0
|
| 55 |
+
H H21 1 0.22985410 0.82028245 0.05868030 1 0.620364 0 0.337169 0.417598 0 0.859259 0
|
| 56 |
+
H H22 1 0.78038257 0.34871415 0.11480775 1 0.09805 0 0.117766 0.126905 0 0.972855 0
|
| 57 |
+
H H23 1 0.83424433 0.29101835 0.31902628 1 0.029405 0 0.106889 0.123635 0 0.993027 0
|
| 58 |
+
H H24 1 0.50650932 0.20868426 0.21868017 1 0.082371 0 0.10686 0.12783 0 0.995731 0
|
| 59 |
+
H H25 1 0.42211393 0.38184647 0.10954584 1 0.107563 0 0.11696 0.129078 0 0.977066 0
|
| 60 |
+
H H26 1 0.75388161 0.85337986 0.95166567 1 0.090516 0 0.105785 0.124246 0 1.005735 0
|
| 61 |
+
H H27 1 0.82366170 0.68414359 0.07603326 1 0.124432 0 0.117805 0.13004 0 0.974765 0
|
| 62 |
+
H H28 1 0.42951949 0.79195461 0.86624463 1 0.097733 0 0.108147 0.126256 0 0.993336 0
|
| 63 |
+
H H29 1 0.46813337 0.71985930 0.07003412 1 0.101615 0 0.116713 0.125345 0 0.975847 0
|
| 64 |
+
H H30 1 0.38126592 0.25853541 0.80480748 1 0.029442 0 0.107198 0.124045 0 0.991773 0
|
| 65 |
+
H H31 1 0.43831431 0.05402975 0.75124261 1 0.08857 0 0.117878 0.127006 0 0.973386 0
|
| 66 |
+
H H32 1 0.47162526 0.04817688 0.39278415 1 0.109659 0 0.116991 0.129096 0 0.976644 0
|
| 67 |
+
H H33 1 0.29844189 0.15698357 0.47741980 1 0.082817 0 0.107137 0.128343 0 0.995891 0
|
| 68 |
+
H H34 1 0.94345952 0.89163535 0.72463565 1 0.082873 0 0.105672 0.123515 0 1.004897 0
|
| 69 |
+
H H35 1 0.77416724 0.01579898 0.79460070 1 0.137833 0 0.117739 0.129665 0 0.97512 0
|
| 70 |
+
H H36 1 0.88125205 0.80514033 0.40006413 1 0.080818 0 0.10819 0.126604 0 0.992764 0
|
| 71 |
+
H H37 1 0.80976820 0.00903877 0.43916674 1 0.114432 0 0.11681 0.125964 0 0.975199 0
|
| 72 |
+
H H38 1 0.34824902 0.74383082 0.35143086 1 0.070814 0 0.106812 0.122996 0 0.992237 0
|
| 73 |
+
H H39 1 0.14379415 0.69015989 0.40892140 1 0.119104 0 0.11787 0.127361 0 0.971936 0
|
| 74 |
+
H H40 1 0.13861174 0.33145668 0.44287833 1 0.129765 0 0.117038 0.129426 0 0.976561 0
|
| 75 |
+
H H41 1 0.24750141 0.41633205 0.26979642 1 0.059606 0 0.107366 0.128538 0 0.996292 0
|
| 76 |
+
H H42 1 0.10554198 0.73368261 0.74483317 1 0.121424 0 0.117723 0.129943 0 0.975466 0
|
| 77 |
+
H H43 1 0.98096020 0.66405393 0.91406889 1 0.100093 0 0.105664 0.124227 0 1.00536 0
|
| 78 |
+
H H44 1 0.09921520 0.37813059 0.78015938 1 0.07878 0 0.116388 0.125048 0 0.975531 0
|
| 79 |
+
H H45 1 0.89551921 0.34044100 0.85352387 1 0.045228 0 0.108061 0.12632 0 0.993329 0
|
| 80 |
+
C C46 1 0.97729984 0.46336340 0.73502756 1 0.250314 0 0.074566 0.108391 0 3.917971 0
|
| 81 |
+
C C47 1 0.89024807 0.50345801 0.76264337 1 -0.020045 0 -0.092675 -0.162973 0 3.978084 0
|
| 82 |
+
C C48 1 0.90058692 0.60161712 0.76774902 1 -0.025954 0 -0.102874 -0.192101 0 4.035387 0
|
| 83 |
+
C C49 1 0.99182781 0.62514410 0.73885940 1 0.279294 0 0.078774 0.118481 0 3.914484 0
|
| 84 |
+
C C50 1 0.26551292 0.60567946 0.45411600 1 0.272016 0 0.076707 0.117631 0 3.92068 0
|
| 85 |
+
C C51 1 0.35111445 0.56518046 0.42244620 1 -0.009898 0 -0.093232 -0.164344 0 3.974167 0
|
| 86 |
+
C C52 1 0.33977163 0.46720614 0.41603463 1 -0.017178 0 -0.102746 -0.191318 0 4.034743 0
|
| 87 |
+
C C53 1 0.24901095 0.44427216 0.44729383 1 0.268732 0 0.075882 0.120687 0 3.917274 0
|
| 88 |
+
C C54 1 0.76414161 0.88727843 0.52431480 1 0.306617 0 0.07496 0.108941 0 3.917006 0
|
| 89 |
+
C C55 1 0.79193173 0.80038718 0.56463914 1 -0.049328 0 -0.093233 -0.165077 0 3.978412 0
|
| 90 |
+
C C56 1 0.79719145 0.81095727 0.66270672 1 -0.014996 0 -0.102785 -0.189973 0 4.034014 0
|
| 91 |
+
C C57 1 0.76820005 0.90218902 0.68598613 1 0.260283 0 0.079191 0.119148 0 3.914586 0
|
| 92 |
+
C C58 1 0.48343983 0.17559477 0.66639667 1 0.253056 0 0.076074 0.116511 0 3.923578 0
|
| 93 |
+
C C59 1 0.45151792 0.26106121 0.62582244 1 -0.017176 0 -0.09293 -0.163842 0 3.974328 0
|
| 94 |
+
C C60 1 0.44477534 0.24950022 0.52794686 1 -0.076181 0 -0.103326 -0.191368 0 4.035216 0
|
| 95 |
+
C C61 1 0.47607131 0.15878130 0.50514900 1 0.349676 0 0.077222 0.122762 0 3.916288 0
|
| 96 |
+
C C62 1 0.55313135 0.67393095 0.94830829 1 0.32563 0 0.075395 0.10968 0 3.915876 0
|
| 97 |
+
C C63 1 0.59320829 0.70126941 0.86116948 1 -0.04018 0 -0.09228 -0.162984 0 3.978095 0
|
| 98 |
+
C C64 1 0.69137780 0.70651626 0.87138302 1 -0.037044 0 -0.10291 -0.191324 0 4.034622 0
|
| 99 |
+
C C65 1 0.71492241 0.67795090 0.96265550 1 0.251353 0 0.078803 0.118481 0 3.915262 0
|
| 100 |
+
C C66 1 0.69595108 0.39353856 0.23657831 1 0.309383 0 0.076161 0.108744 0 3.922241 0
|
| 101 |
+
C C67 1 0.65546466 0.36171706 0.32216544 1 -0.075494 0 -0.092871 -0.164688 0 3.977912 0
|
| 102 |
+
C C68 1 0.55752462 0.35507558 0.31083599 1 0.049207 0 -0.103233 -0.193185 0 4.038221 0
|
| 103 |
+
C C69 1 0.53457049 0.38624743 0.22008289 1 0.210681 0 0.076754 0.116015 0 3.915635 0
|
| 104 |
+
C C70 1 0.00838167 0.28049911 0.93330508 1 1.530813 0 0.221365 0.655047 0 4.143871 0
|
| 105 |
+
C C71 1 0.39079005 0.18715269 0.12347752 1 1.54372 0 0.224687 0.658343 0 4.132372 0
|
| 106 |
+
C C72 1 0.15234603 0.30054788 0.24823702 1 1.526839 0 0.225305 0.660111 0 4.12929 0
|
| 107 |
+
C C73 1 0.29401701 0.14687058 0.85644224 1 1.547091 0 0.228531 0.672635 0 4.114119 0
|
| 108 |
+
C C74 1 0.23662956 0.79525303 0.26430541 1 1.563642 0 0.228404 0.671636 0 4.114166 0
|
| 109 |
+
C C75 1 0.86070373 0.87752707 0.05528462 1 1.543946 0 0.229029 0.669915 0 4.114551 0
|
| 110 |
+
C C76 1 0.27700546 0.06191766 0.36165457 1 1.562509 0 0.225339 0.660733 0 4.130024 0
|
| 111 |
+
C C77 1 0.37039139 0.87236249 0.97905101 1 1.495822 0 0.222913 0.656236 0 4.145365 0
|
| 112 |
+
C C78 1 0.96774557 0.99508953 0.83149663 1 1.576717 0 0.229114 0.668501 0 4.116148 0
|
| 113 |
+
C C79 1 0.88550600 0.20379651 0.20741286 1 1.547794 0 0.228723 0.673127 0 4.115082 0
|
| 114 |
+
C C80 1 0.96199130 0.91797405 0.34105895 1 1.532103 0 0.221855 0.656081 0 4.147604 0
|
| 115 |
+
C C81 1 0.08463479 0.77082034 0.93829985 1 1.5258 0 0.228682 0.66904 0 4.116541 0
|
| 116 |
+
C C82 1 0.77780641 0.34881139 0.19212210 1 -0.090439 0 -0.065641 -0.082089 0 3.982432 0
|
| 117 |
+
C C83 1 0.83421112 0.28790843 0.24199061 1 0.072116 0 -0.101217 -0.241034 0 3.903034 0
|
| 118 |
+
C C84 1 0.45833881 0.24722041 0.17177967 1 -0.04046 0 -0.092105 -0.22912 0 3.8786 0
|
| 119 |
+
C C85 1 0.46374004 0.34286118 0.16229535 1 0.001987 0 -0.06817 -0.089679 0 3.948694 0
|
| 120 |
+
C C86 1 0.79738909 0.81593569 0.00362512 1 -0.016141 0 -0.089602 -0.221639 0 3.871935 0
|
| 121 |
+
C C87 1 0.78682944 0.72148063 0.01878943 1 -0.05308 0 -0.06672 -0.090026 0 3.948679 0
|
| 122 |
+
C C88 1 0.42478583 0.79077659 0.94336062 1 -0.070618 0 -0.103645 -0.244381 0 3.920166 0
|
| 123 |
+
C C89 1 0.47420648 0.72365121 0.99289306 1 0.001359 0 -0.069042 -0.087752 0 3.990336 0
|
| 124 |
+
C C90 1 0.62322993 0.49555133 0.11393448 1 0.197445 0 0.069286 -0.048429 0 4.145751 0
|
| 125 |
+
C C91 1 0.62554496 0.57171702 0.07121838 1 0.677698 0 0.069041 -0.048831 0 4.146845 0
|
| 126 |
+
C C92 1 0.37802074 0.18145798 0.80485770 1 0.074388 0 -0.101042 -0.240719 0 3.901949 0
|
| 127 |
+
C C93 1 0.43870972 0.13134608 0.74842497 1 -0.043861 0 -0.065747 -0.081987 0 3.980578 0
|
| 128 |
+
C C94 1 0.43266446 0.10082967 0.43449999 1 0.009129 0 -0.067641 -0.087998 0 3.945182 0
|
| 129 |
+
C C95 1 0.33701268 0.11016546 0.42922430 1 -0.091202 0 -0.093147 -0.231339 0 3.881299 0
|
| 130 |
+
C C96 1 0.90607599 0.94359866 0.76820472 1 -0.050134 0 -0.089456 -0.219881 0 3.870869 0
|
| 131 |
+
C C97 1 0.81157223 0.95859840 0.75774486 1 -0.040677 0 -0.066788 -0.090639 0 3.947094 0
|
| 132 |
+
C C98 1 0.88033694 0.88228231 0.39539446 1 0.001524 0 -0.103253 -0.245019 0 3.91943 0
|
| 133 |
+
C C99 1 0.81346423 0.93186856 0.44512954 1 -0.079949 0 -0.068898 -0.087375 0 3.989306 0
|
| 134 |
+
C C100 1 0.58574314 0.05309678 0.59389247 1 0.31333 0 0.069389 -0.03809 0 4.151532 0
|
| 135 |
+
C C101 1 0.66191974 0.01039990 0.59632016 1 0.559404 0 0.068515 -0.050902 0 4.14438 0
|
| 136 |
+
C C102 1 0.27117371 0.74378994 0.34829360 1 -0.031639 0 -0.099608 -0.237228 0 3.901421 0
|
| 137 |
+
C C103 1 0.22113742 0.68750042 0.40920644 1 -0.055335 0 -0.066516 -0.084471 0 3.980246 0
|
| 138 |
+
C C104 1 0.19120591 0.37337011 0.40394658 1 -0.085869 0 -0.067841 -0.088166 0 3.945627 0
|
| 139 |
+
C C105 1 0.20067717 0.36804672 0.30832372 1 0.016957 0 -0.09264 -0.231245 0 3.880884 0
|
| 140 |
+
C C106 1 0.04816696 0.69700606 0.78221222 1 -0.036614 0 -0.067444 -0.091118 0 3.948521 0
|
| 141 |
+
C C107 1 0.03302250 0.70754451 0.87665979 1 -0.015993 0 -0.089232 -0.221129 0 3.871216 0
|
| 142 |
+
C C108 1 0.02204855 0.38433524 0.78445242 1 0.045911 0 -0.068528 -0.087378 0 3.989511 0
|
| 143 |
+
C C109 1 0.97264253 0.33523187 0.85195733 1 -0.023581 0 -0.102652 -0.243447 0 3.918685 0
|
| 144 |
+
C C110 1 0.14305477 0.53310432 0.55657630 1 0.48335 0 0.068613 -0.040515 0 4.154139 0
|
| 145 |
+
C C111 1 0.10029706 0.53560863 0.63271320 1 0.388407 0 0.068993 -0.049543 0 4.143767 0
|
| 146 |
+
N N112 1 0.03516924 0.54045587 0.70430079 1 -1.182116 0 -0.203604 0.041898 0 3.711152 0
|
| 147 |
+
N N113 1 0.20761816 0.52869606 0.48451999 1 -1.169042 0 -0.203875 0.018461 0 3.752667 0
|
| 148 |
+
N N114 1 0.73348002 0.94529692 0.60127027 1 -1.164341 0 -0.20368 0.041379 0 3.714048 0
|
| 149 |
+
N N115 1 0.51365485 0.11762395 0.58949560 1 -1.188443 0 -0.204102 0.016514 0 3.755914 0
|
| 150 |
+
N N116 1 0.63027038 0.64335561 0.00619008 1 -1.185489 0 -0.204429 0.040181 0 3.713115 0
|
| 151 |
+
N N117 1 0.61892589 0.42365321 0.17872847 1 -1.175695 0 -0.204422 0.042052 0 3.720594 0
|
| 152 |
+
O O118 1 0.94864819 0.22181069 0.96877611 1 -1.163492 0 -0.35428 -0.591657 0 2.316521 0
|
| 153 |
+
O O119 1 0.39812350 0.09760005 0.13783125 1 -1.1484 0 -0.330513 -0.579653 0 2.193119 0
|
| 154 |
+
O O120 1 0.16676008 0.30800945 0.15869801 1 -1.146251 0 -0.331026 -0.580479 0 2.191372 0
|
| 155 |
+
O O121 1 0.25546903 0.20828587 0.91167952 1 -1.17746 0 -0.363086 -0.604716 0 2.317211 0
|
| 156 |
+
O O122 1 0.25982328 0.06562626 0.84034862 1 -1.172432 0 -0.344928 -0.588505 0 2.219833 0
|
| 157 |
+
O O123 1 0.10408037 0.23655592 0.29112906 1 -1.177739 0 -0.354479 -0.590996 0 2.325737 0
|
| 158 |
+
O O124 1 0.32685150 0.23013409 0.07531629 1 -1.178696 0 -0.354127 -0.590477 0 2.327722 0
|
| 159 |
+
O O125 1 0.09092078 0.29420065 0.96593581 1 -1.176779 0 -0.343793 -0.581878 0 2.214213 0
|
| 160 |
+
O O126 1 0.23344625 0.05464995 0.03496943 1 -1.194857 0 -0.762057 -1.056209 0 2.235447 0
|
| 161 |
+
O O127 1 0.06411673 0.14334438 0.11548874 1 -1.195827 0 -0.762288 -1.056383 0 2.236246 0
|
| 162 |
+
O O128 1 0.21969264 0.12956551 0.19070812 1 -1.217863 0 -0.655705 -0.982426 0 2.439069 0
|
| 163 |
+
O O129 1 0.09713041 0.11199182 0.94352972 1 -1.223559 0 -0.662919 -0.995285 0 2.440291 0
|
| 164 |
+
O O130 1 0.29811037 0.85040743 0.22559887 1 -1.172394 0 -0.364142 -0.604943 0 2.318478 0
|
| 165 |
+
O O131 1 0.85229054 0.96670279 0.03873912 1 -1.154736 0 -0.334085 -0.587468 0 2.203426 0
|
| 166 |
+
O O132 1 0.18742735 0.07637435 0.36891755 1 -1.176572 0 -0.330919 -0.581175 0 2.193367 0
|
| 167 |
+
O O133 1 0.31180492 0.90799394 0.91934034 1 -1.161635 0 -0.354642 -0.592463 0 2.316096 0
|
| 168 |
+
O O134 1 0.05692138 0.97844018 0.82297175 1 -1.170901 0 -0.333902 -0.587064 0 2.201875 0
|
| 169 |
+
O O135 1 0.94046862 0.16491805 0.26888564 1 -1.174841 0 -0.363798 -0.604872 0 2.318117 0
|
| 170 |
+
O O136 1 0.99773082 0.85831859 0.28245504 1 -1.170808 0 -0.35464 -0.593092 0 2.315413 0
|
| 171 |
+
O O137 1 0.06804970 0.76225443 0.02746012 1 -1.15953 0 -0.333976 -0.58702 0 2.2033 0
|
| 172 |
+
O O138 1 0.99469006 0.00047347 0.35494470 1 -1.173564 0 -0.344137 -0.582754 0 2.216658 0
|
| 173 |
+
O O139 1 0.14133650 0.82939864 0.89824180 1 -1.177501 0 -0.35863 -0.599214 0 2.319132 0
|
| 174 |
+
O O140 1 0.31996427 0.01376329 0.29767982 1 -1.176535 0 -0.35413 -0.591172 0 2.327441 0
|
| 175 |
+
O O141 1 0.86942385 0.16976238 0.12613591 1 -1.178961 0 -0.344638 -0.588575 0 2.220439 0
|
| 176 |
+
O O142 1 0.92769459 0.05175378 0.89006624 1 -1.188952 0 -0.359164 -0.599068 0 2.319424 0
|
| 177 |
+
O O143 1 0.38422202 0.90507398 0.06150388 1 -1.174178 0 -0.344645 -0.582619 0 2.214415 0
|
| 178 |
+
O O144 1 0.15531667 0.77922341 0.23022620 1 -1.176089 0 -0.344463 -0.588152 0 2.219239 0
|
| 179 |
+
O O145 1 0.91913467 0.83738354 0.11203187 1 -1.178156 0 -0.358708 -0.599323 0 2.318369 0
|
| 180 |
+
O O146 1 0.05108742 0.96113603 0.02184675 1 -1.205962 0 -0.751112 -1.062846 0 2.191251 0
|
| 181 |
+
O O147 1 0.14449209 0.97392145 0.20420061 1 -1.196245 0 -0.762151 -1.054455 0 2.232872 0
|
| 182 |
+
O O148 1 0.97253474 0.00688452 0.17259442 1 -1.270388 0 -0.663412 -0.997449 0 2.440084 0
|
| 183 |
+
O O149 1 0.20177932 0.88269023 0.06772728 1 -1.242974 0 -0.662917 -0.996506 0 2.441878 0
|
qmof_database/relaxed_structures/qmof-27ecb45.cif
ADDED
|
@@ -0,0 +1,120 @@
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|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CoH26C34(N7Cl)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.29133339
|
| 5 |
+
_cell_length_b 8.69394374
|
| 6 |
+
_cell_length_c 11.94441490
|
| 7 |
+
_cell_angle_alpha 81.75426859
|
| 8 |
+
_cell_angle_beta 87.96973653
|
| 9 |
+
_cell_angle_gamma 66.97907951
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CoH26C34(N7Cl)2
|
| 12 |
+
_chemical_formula_sum 'Co1 H26 C34 N14 Cl2'
|
| 13 |
+
_cell_volume 784.04323677
|
| 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_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 0.00000120 0.00000108 0.49999955 1 0.502024 1.113368 2.564631 0.972 0.484946 1.016161 2.967168 0.93 0.550499 1.016599 2.905204 0.944 0.582877 0.449771 1.006203 3.002198 0.904
|
| 45 |
+
H H1 1 0.16846168 0.62657945 0.58449309 1 0.064062 -9.4e-05 0.984309 0.001 0.064237 -0.000209 1.062545 0.0 0.067286 -0.000157 1.056954 0.0 0.119827 0.061719 -0.000235 1.066942 0.0
|
| 46 |
+
H H2 1 0.83153667 0.37342057 0.41550668 1 0.063996 -9.5e-05 0.984364 0.001 0.064214 -0.000209 1.06257 0.0 0.067264 -0.000157 1.05698 0.0 0.119803 0.061695 -0.000235 1.066971 0.0
|
| 47 |
+
H H3 1 0.26354731 0.38007359 0.30360128 1 0.085544 0.000656 0.963971 0.001 0.090708 0.000591 1.032761 0.0 0.094006 0.00047 1.028897 0.0 0.106219 0.088112 0.000717 1.0357 0.0
|
| 48 |
+
H H4 1 0.73645466 0.61992642 0.69639831 1 0.085502 0.000656 0.963997 0.001 0.090676 0.000591 1.032778 0.0 0.093974 0.00047 1.028913 0.0 0.106212 0.088079 0.000717 1.035721 0.0
|
| 49 |
+
H H5 1 0.05210262 0.92565988 0.27065334 1 0.093201 -0.000257 0.966767 0.0 0.098437 -0.000277 1.035084 0.0 0.101369 -0.000204 1.031162 0.0 0.116416 0.095973 -0.000323 1.038443 0.0
|
| 50 |
+
H H6 1 0.94790324 0.07434266 0.72934744 1 0.093268 -0.000257 0.96666 0.0 0.098439 -0.000277 1.035052 0.0 0.101372 -0.000204 1.031128 0.0 0.116407 0.095975 -0.000323 1.038408 0.0
|
| 51 |
+
H H7 1 0.88390930 0.90028395 0.13338289 1 0.086938 -0.000147 0.971963 0.0 0.097139 -6.7e-05 1.036268 0.0 0.098813 -4e-05 1.037297 0.0 0.096636 0.095984 -9.3e-05 1.035576 0.0
|
| 52 |
+
H H8 1 0.11609682 0.09972362 0.86661477 1 0.086936 -0.000147 0.97198 0.0 0.097145 -6.7e-05 1.036261 0.0 0.098818 -4e-05 1.037289 0.0 0.096599 0.095989 -9.3e-05 1.035569 0.0
|
| 53 |
+
H H9 1 0.82401057 0.91067427 0.93010848 1 0.094664 5e-05 0.960297 0.0 0.097271 6.7e-05 1.033337 0.0 0.100646 4.7e-05 1.031199 0.0 0.098128 0.094792 8.6e-05 1.034973 0.0
|
| 54 |
+
H H10 1 0.17599551 0.08933329 0.06988835 1 0.094662 5e-05 0.960267 0.0 0.097247 6.7e-05 1.03332 0.0 0.100623 4.7e-05 1.031181 0.0 0.098104 0.094768 8.6e-05 1.034959 0.0
|
| 55 |
+
H H11 1 0.01471558 0.68514022 0.82459138 1 0.096729 0.000174 1.006611 0.0 0.103518 0.000302 1.075056 0.0 0.107034 0.000216 1.072901 0.0 0.087504 0.100824 0.000388 1.076577 0.0
|
| 56 |
+
H H12 1 0.98528430 0.31485602 0.17540876 1 0.096735 0.000174 1.006611 0.0 0.103522 0.000302 1.075057 0.0 0.107036 0.000216 1.072905 0.0 0.087488 0.100826 0.000388 1.076581 0.0
|
| 57 |
+
H H13 1 0.33965296 0.43931968 0.12345423 1 0.092261 -3.3e-05 0.982001 0.0 0.102068 3.8e-05 1.050923 0.0 0.104542 2.8e-05 1.049762 0.0 0.10203 0.100251 5.1e-05 1.051902 0.0
|
| 58 |
+
H H14 1 0.66033720 0.56067407 0.87654920 1 0.092319 -3.4e-05 0.982018 0.0 0.102092 3.8e-05 1.050968 0.0 0.104565 2.8e-05 1.04981 0.0 0.102026 0.100287 5.1e-05 1.051936 0.0
|
| 59 |
+
H H15 1 0.61055236 0.14028101 0.66367221 1 0.109625 -0.000212 0.961398 0.0 0.11798 -0.000193 1.029557 0.0 0.119603 -0.000148 1.028926 0.0 0.109686 0.116418 -0.000234 1.030387 0.0
|
| 60 |
+
H H16 1 0.38944813 0.85972280 0.33632785 1 0.109656 -0.000212 0.961444 0.0 0.118013 -0.000192 1.029598 0.0 0.119635 -0.000147 1.028963 0.0 0.109687 0.116438 -0.000234 1.03044 0.0
|
| 61 |
+
H H17 1 0.40574169 0.29787939 0.60337287 1 0.111058 1.9e-05 0.943742 0.0 0.117234 7e-06 1.014526 0.0 0.120084 1e-05 1.011556 0.0 0.118862 0.11523 4e-06 1.016517 0.0
|
| 62 |
+
H H18 1 0.59425865 0.70212190 0.39662833 1 0.111066 1.9e-05 0.943755 0.0 0.117258 7e-06 1.014522 0.0 0.12011 9e-06 1.011554 0.0 0.118856 0.115254 4e-06 1.016512 0.0
|
| 63 |
+
H H19 1 0.52843012 0.92420040 0.84056622 1 0.106447 0.000177 0.952756 0.0 0.110517 0.000128 1.025461 0.0 0.11402 0.000111 1.021233 0.0 0.109636 0.107805 0.00015 1.028883 0.0
|
| 64 |
+
H H20 1 0.47156613 0.07580216 0.15943587 1 0.106453 0.000177 0.952673 0.0 0.110516 0.000128 1.0254 0.0 0.114021 0.000111 1.021174 0.0 0.109628 0.107803 0.00015 1.028823 0.0
|
| 65 |
+
H H21 1 0.39366296 0.71169642 0.84732877 1 0.101696 -0.000221 0.983413 0.0 0.105218 -1.2e-05 1.054759 0.0 0.108065 -2.2e-05 1.0545 0.0 0.103601 0.103256 3e-06 1.055019 0.0
|
| 66 |
+
H H22 1 0.60633535 0.28830360 0.15267017 1 0.101725 -0.000221 0.983377 0.0 0.105243 -1.2e-05 1.054733 0.0 0.108089 -2.1e-05 1.054473 0.0 0.103605 0.10328 3e-06 1.054993 0.0
|
| 67 |
+
H H23 1 0.18541878 0.73936992 0.69485106 1 0.074127 -0.000225 1.019845 0.0 0.078571 -0.000217 1.092629 0.0 0.08081 -0.000172 1.089033 0.0 0.105711 0.076771 -0.000232 1.095425 0.0
|
| 68 |
+
H H24 1 0.81458544 0.26063007 0.30514507 1 0.07415 -0.000225 1.01981 0.0 0.078585 -0.000217 1.092627 0.0 0.080823 -0.000172 1.089031 0.0 0.1057 0.076798 -0.000232 1.09539 0.0
|
| 69 |
+
H H25 1 0.24490343 0.16372547 0.52393269 1 0.09779 -0.000254 0.986962 0.0 0.098001 -0.00026 1.061843 0.0 0.101004 -0.000204 1.058682 0.0 0.105848 0.095503 -0.000294 1.064558 0.0
|
| 70 |
+
H H26 1 0.75509975 0.83627454 0.47606684 1 0.097807 -0.000254 0.986926 0.0 0.098012 -0.00026 1.061803 0.0 0.101015 -0.000204 1.058641 0.0 0.105842 0.095514 -0.000294 1.064518 0.0
|
| 71 |
+
C C27 1 0.17088238 0.63538282 0.49289024 1 0.273263 -0.015414 3.672431 -0.011 0.225337 -0.005276 3.946968 -0.003 0.242821 -0.004311 3.956544 -0.003 0.171822 0.213574 -0.005881 3.941212 -0.004
|
| 72 |
+
C C28 1 0.82911741 0.36461972 0.50711000 1 0.273362 -0.015414 3.672508 -0.011 0.225358 -0.005277 3.947077 -0.003 0.242842 -0.004311 3.956653 -0.003 0.171909 0.213594 -0.005882 3.941325 -0.004
|
| 73 |
+
C C29 1 0.22038434 0.50037226 0.33646314 1 0.131202 -0.018903 3.642206 -0.012 0.096385 -0.005659 3.89597 -0.003 0.109859 -0.003623 3.905668 -0.002 0.062583 0.086573 -0.007668 3.890457 -0.005
|
| 74 |
+
C C30 1 0.77961420 0.49963028 0.66353633 1 0.131273 -0.018907 3.642113 -0.012 0.096459 -0.005661 3.895906 -0.003 0.109935 -0.003623 3.9056 -0.002 0.062603 0.086642 -0.007671 3.890393 -0.005
|
| 75 |
+
C C31 1 0.14652203 0.65536183 0.26549511 1 -0.029717 0.00457 3.759993 0.007 -0.011739 0.000633 3.995534 0.001 -0.019585 0.000767 4.016927 0.001 0.001594 -0.007081 0.000619 3.982237 0.001
|
| 76 |
+
C C32 1 0.85347697 0.34463944 0.73450365 1 -0.029732 0.004571 3.759819 0.007 -0.011781 0.000633 3.995449 0.001 -0.019632 0.000767 4.016847 0.001 0.001608 -0.007123 0.000619 3.982152 0.001
|
| 77 |
+
C C33 1 0.09746599 0.79953030 0.31860787 1 0.106837 -0.018523 3.623576 -0.012 0.066709 -0.006187 3.87709 -0.004 0.08058 -0.004483 3.889666 -0.003 0.056806 0.05686 -0.007607 3.870039 -0.005
|
| 78 |
+
C C34 1 0.90253537 0.20046846 0.68139358 1 0.10681 -0.018527 3.623513 -0.012 0.066738 -0.006188 3.877033 -0.004 0.080612 -0.004483 3.889608 -0.003 0.056797 0.056888 -0.007608 3.869982 -0.005
|
| 79 |
+
C C35 1 0.11562199 0.66751021 0.14330011 1 0.053122 -0.002042 3.807346 -0.002 0.06635 -0.000253 4.04581 0.0 0.065593 -0.00036 4.071789 0.0 -0.010615 0.067024 -0.000234 4.028196 0.0
|
| 80 |
+
C C36 1 0.88437812 0.33248855 0.85670056 1 0.053177 -0.002044 3.807268 -0.002 0.066315 -0.000255 4.045861 0.0 0.065558 -0.000361 4.071839 0.0 -0.010661 0.06699 -0.000234 4.028249 0.0
|
| 81 |
+
C C37 1 0.97174703 0.80183241 0.08711421 1 -0.089258 0.001131 3.700659 0.001 -0.112674 0.000132 3.947059 0.0 -0.114877 0.000179 3.969449 0.0 -0.083761 -0.110965 0.000122 3.931568 0.0
|
| 82 |
+
C C38 1 0.02825589 0.19817390 0.91288209 1 -0.089285 0.001132 3.700696 0.001 -0.112637 0.00013 3.947072 0.0 -0.114838 0.00018 3.969461 0.0 -0.083741 -0.110925 0.000122 3.931575 0.0
|
| 83 |
+
C C39 1 0.93718220 0.80729753 0.97295436 1 -0.059694 -0.001332 3.752305 -0.001 -0.068078 -7.7e-05 4.002725 0.0 -0.071157 -0.000167 4.02505 0.0 -0.090124 -0.066051 -5.6e-05 3.987705 0.0
|
| 84 |
+
C C40 1 0.06282076 0.19270877 0.02704277 1 -0.059746 -0.001335 3.752202 -0.001 -0.068128 -7.4e-05 4.002618 0.0 -0.071207 -0.000167 4.024942 0.0 -0.090077 -0.066103 -5.6e-05 3.9876 0.0
|
| 85 |
+
C C41 1 0.04583948 0.68032944 0.91322113 1 -0.083194 0.001309 3.708405 0.002 -0.108374 0.000456 3.950818 0.0 -0.110639 0.000397 3.973003 0.0 -0.084675 -0.106747 0.000571 3.936027 0.001
|
| 86 |
+
C C42 1 0.95415934 0.31966931 0.08677793 1 -0.083095 0.00131 3.708393 0.002 -0.108278 0.000456 3.950781 0.0 -0.110542 0.000397 3.972966 0.0 -0.084642 -0.106655 0.000571 3.935991 0.001
|
| 87 |
+
C C43 1 0.19321669 0.54873632 0.96694729 1 0.004372 -0.001148 3.810529 -0.001 0.027339 -9.1e-05 4.038918 0.0 0.024804 -0.000181 4.062683 0.0 -0.00618 0.029018 -6.9e-05 4.022832 0.0
|
| 88 |
+
C C44 1 0.80677825 0.45125742 0.03305506 1 0.00433 -0.00115 3.810768 -0.001 0.027318 -9.7e-05 4.039083 0.0 0.024784 -0.000182 4.062844 0.0 -0.006144 0.029003 -6.9e-05 4.022989 0.0
|
| 89 |
+
C C45 1 0.22594219 0.54242466 0.08201080 1 -0.116811 0.001195 3.681557 0.001 -0.151221 0.000272 3.930167 0.0 -0.153642 0.000271 3.95124 0.0 -0.080545 -0.149436 0.00034 3.915832 0.0
|
| 90 |
+
C C46 1 0.77405001 0.45757287 0.91799125 1 -0.116903 0.001196 3.6817 0.001 -0.151264 0.000276 3.930326 0.0 -0.153683 0.000272 3.951397 0.0 -0.080543 -0.149493 0.00034 3.915984 0.0
|
| 91 |
+
C C47 1 0.31355138 0.41879177 0.90454252 1 0.255723 4.5e-05 3.786076 0.0 0.237854 7e-06 4.058597 0.0 0.246337 8e-06 4.074976 0.0 0.221683 0.232112 1.1e-05 4.047532 0.0
|
| 92 |
+
C C48 1 0.68644352 0.58120195 0.09545899 1 0.25565 4.6e-05 3.786288 0.0 0.237809 7e-06 4.058765 0.0 0.246292 9e-06 4.075145 0.0 0.221666 0.232065 1.1e-05 4.047699 0.0
|
| 93 |
+
C C49 1 0.46776112 0.19735492 0.67381574 1 -0.099637 -0.000618 3.618259 -0.001 -0.160404 -0.000146 3.861347 0.0 -0.157835 -0.000139 3.87132 0.0 -0.043647 -0.161779 -0.000154 3.854777 0.0
|
| 94 |
+
C C50 1 0.53224066 0.80264257 0.32618416 1 -0.099728 -0.000618 3.618379 -0.001 -0.160521 -0.000147 3.86146 0.0 -0.157956 -0.000139 3.871436 0.0 -0.043638 -0.161884 -0.000154 3.854895 0.0
|
| 95 |
+
C C51 1 0.39664410 0.06075454 0.68099129 1 0.0436 0.003306 3.721252 0.005 0.068236 0.000572 3.956694 0.001 0.061844 0.000641 3.980457 0.001 -0.002134 0.072202 0.000661 3.941321 0.001
|
| 96 |
+
C C52 1 0.60335908 0.93924547 0.31900824 1 0.043597 0.003306 3.721273 0.005 0.068218 0.000573 3.956709 0.001 0.061828 0.000641 3.980471 0.001 -0.002175 0.072185 0.000661 3.941335 0.001
|
| 97 |
+
C C53 1 0.44188478 0.93010445 0.77208701 1 -0.047791 -0.01237 3.694116 -0.008 -0.07777 -0.003909 3.944978 -0.003 -0.070725 -0.00278 3.958712 -0.002 -0.066829 -0.083117 -0.005093 3.936591 -0.003
|
| 98 |
+
C C54 1 0.55811602 0.06989557 0.22791347 1 -0.047772 -0.01237 3.694032 -0.008 -0.077742 -0.003909 3.944874 -0.003 -0.070701 -0.00278 3.958612 -0.002 -0.066802 -0.083089 -0.005092 3.936487 -0.003
|
| 99 |
+
C C55 1 0.36841576 0.81087810 0.77546522 1 -0.118524 0.003215 3.754493 0.004 -0.126637 0.000489 4.007023 0.001 -0.135225 0.000598 4.027602 0.001 -0.086874 -0.121069 0.000518 3.993676 0.001
|
| 100 |
+
C C56 1 0.63158274 0.18912443 0.22453341 1 -0.118506 0.003215 3.754475 0.004 -0.126619 0.00049 4.007 0.001 -0.135207 0.000598 4.027579 0.001 -0.086848 -0.121053 0.000518 3.993656 0.001
|
| 101 |
+
C C57 1 0.25279979 0.82477178 0.68944943 1 0.104521 -0.011523 3.685121 -0.008 0.071396 -0.00431 3.938802 -0.003 0.081733 -0.003419 3.955072 -0.002 0.039183 0.063936 -0.005017 3.929314 -0.003
|
| 102 |
+
C C58 1 0.74720265 0.17522696 0.31054945 1 0.104488 -0.011523 3.685193 -0.008 0.071357 -0.004311 3.93888 -0.003 0.08169 -0.003419 3.955161 -0.002 0.039216 0.063899 -0.005017 3.929397 -0.003
|
| 103 |
+
C C59 1 0.28224923 0.06503286 0.59687564 1 0.0661 -0.01226 3.615353 -0.008 0.031026 -0.003941 3.863667 -0.003 0.040562 -0.003158 3.879473 -0.002 0.040142 0.024104 -0.004688 3.854388 -0.003
|
| 104 |
+
C C60 1 0.71775390 0.93496715 0.40312306 1 0.066099 -0.01226 3.615362 -0.008 0.031068 -0.003941 3.86363 -0.003 0.040605 -0.003158 3.879435 -0.002 0.040169 0.024147 -0.004688 3.854352 -0.003
|
| 105 |
+
N N61 1 0.10534686 0.79128748 0.43236807 1 -0.274058 -0.011902 3.373901 -0.006 -0.220867 -0.008051 3.652735 -0.005 -0.250232 -0.007517 3.670416 -0.005 -0.33249 -0.203678 -0.007326 3.641446 -0.005
|
| 106 |
+
N N62 1 0.89465632 0.20871253 0.56763146 1 -0.274202 -0.011902 3.373996 -0.006 -0.220951 -0.008051 3.652787 -0.005 -0.250316 -0.007517 3.670464 -0.005 -0.332551 -0.203762 -0.007326 3.641499 -0.005
|
| 107 |
+
N N63 1 0.23384324 0.49135205 0.44892873 1 -0.323761 0.002308 3.051681 0.006 -0.282913 0.00018 3.320358 0.001 -0.298719 0.000447 3.330357 0.001 -0.31193 -0.272171 6.6e-05 3.313835 0.001
|
| 108 |
+
N N64 1 0.76615990 0.50864796 0.55106997 1 -0.323726 0.002308 3.051687 0.006 -0.282859 0.00018 3.320396 0.001 -0.298666 0.000447 3.330395 0.001 -0.311938 -0.272116 6.6e-05 3.313873 0.001
|
| 109 |
+
N N65 1 0.29548323 0.41021199 0.79426897 1 -0.302958 -0.000186 2.795872 0.0 -0.289968 0.0 3.060632 0.0 -0.297034 -1.9e-05 3.07407 0.0 -0.194985 -0.285139 1.2e-05 3.051614 0.0
|
| 110 |
+
N N66 1 0.70451182 0.58978426 0.20573140 1 -0.302877 -0.000187 2.795942 0.0 -0.289888 2e-06 3.060668 0.0 -0.296955 -1.9e-05 3.074105 0.0 -0.194965 -0.28506 1.2e-05 3.051652 0.0
|
| 111 |
+
N N67 1 0.43652174 0.27350131 0.77818430 1 0.213975 6.5e-05 3.526559 0.0 0.26559 2.1e-05 3.804402 0.0 0.260996 2.2e-05 3.826805 0.0 -0.006677 0.268528 2.4e-05 3.789183 0.0
|
| 112 |
+
N N68 1 0.56347720 0.72649746 0.22181726 1 0.213926 6.5e-05 3.52663 0.0 0.265546 2e-05 3.804459 0.0 0.260953 2.1e-05 3.826862 0.0 -0.006724 0.268483 2.4e-05 3.789239 0.0
|
| 113 |
+
N N69 1 0.53753780 0.19933297 0.87125611 1 -0.097778 -5.1e-05 2.865563 0.0 -0.092892 -4.4e-05 3.151238 0.0 -0.089162 -2.2e-05 3.160565 0.0 -0.06571 -0.095118 -6.9e-05 3.144942 0.0
|
| 114 |
+
N N70 1 0.46246114 0.80066580 0.12874545 1 -0.097811 -5e-05 2.865612 0.0 -0.092918 -4.6e-05 3.151281 0.0 -0.089186 -2.3e-05 3.160602 0.0 -0.065728 -0.095144 -6.9e-05 3.144985 0.0
|
| 115 |
+
N N71 1 0.46155390 0.29028346 0.95174851 1 -0.260235 -0.000248 2.931234 0.0 -0.24087 -6.3e-05 3.218158 0.0 -0.248942 -6.1e-05 3.229241 0.0 -0.190335 -0.235245 -6.8e-05 3.210513 0.0
|
| 116 |
+
N N72 1 0.53843952 0.70971406 0.04825348 1 -0.26012 -0.000249 2.93126 0.0 -0.240774 -6.2e-05 3.218166 0.0 -0.248845 -6.2e-05 3.229248 0.0 -0.190282 -0.235149 -6.8e-05 3.210521 0.0
|
| 117 |
+
N N73 1 0.20823460 0.94997607 0.60093783 1 -0.236355 -0.008416 3.347661 -0.004 -0.18302 -0.005896 3.618191 -0.004 -0.211477 -0.006193 3.640344 -0.004 -0.327714 -0.165637 -0.004143 3.603644 -0.002
|
| 118 |
+
N N74 1 0.79176756 0.05002646 0.39906145 1 -0.236416 -0.008416 3.347797 -0.004 -0.183105 -0.005896 3.618347 -0.004 -0.211561 -0.006193 3.640495 -0.004 -0.327769 -0.165723 -0.004143 3.603802 -0.002
|
| 119 |
+
Cl Cl75 1 0.14093259 0.14108087 0.34536448 1 -0.578089 0.041484 0.929944 0.066 -0.55216 0.033166 1.182721 0.049 -0.578401 0.024868 1.164451 0.038 -0.280131 -0.528213 0.042043 1.193029 0.061
|
| 120 |
+
Cl Cl76 1 0.85906993 0.85891788 0.65463607 1 -0.578088 0.041482 0.929903 0.066 -0.552161 0.033165 1.18268 0.049 -0.57841 0.024867 1.164421 0.038 -0.280133 -0.528214 0.042042 1.192993 0.061
|
qmof_database/relaxed_structures/qmof-2c2b9da.cif
ADDED
|
@@ -0,0 +1,417 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH8(C3N2)3
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 16.20214514
|
| 5 |
+
_cell_length_b 16.69242698
|
| 6 |
+
_cell_length_c 19.08241536
|
| 7 |
+
_cell_angle_alpha 90.00007402
|
| 8 |
+
_cell_angle_beta 90.00003090
|
| 9 |
+
_cell_angle_gamma 90.00004283
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH8(C3N2)3
|
| 12 |
+
_chemical_formula_sum 'Zn16 H128 C144 N96'
|
| 13 |
+
_cell_volume 5160.89886176
|
| 14 |
+
_cell_formula_units_Z 16
|
| 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 0.53640519 0.27106128 0.59522734 1 1.201526 0 0.743274 0.658259 0 2.515232 0
|
| 35 |
+
Zn Zn1 1 0.96359617 0.72893876 0.09522967 1 1.201464 0 0.743196 0.658074 0 2.515389 0
|
| 36 |
+
Zn Zn2 1 0.46359969 0.77106127 0.90477123 1 1.201464 0 0.743207 0.658169 0 2.51526 0
|
| 37 |
+
Zn Zn3 1 0.03640219 0.22893826 0.40477070 1 1.201468 0 0.743218 0.658175 0 2.51532 0
|
| 38 |
+
Zn Zn4 1 0.46359766 0.72893761 0.40477108 1 1.201478 0 0.743203 0.658114 0 2.515382 0
|
| 39 |
+
Zn Zn5 1 0.03640236 0.27106132 0.90477189 1 1.201473 0 0.743268 0.658243 0 2.515251 0
|
| 40 |
+
Zn Zn6 1 0.53640131 0.22893762 0.09522824 1 1.201474 0 0.743222 0.658194 0 2.515353 0
|
| 41 |
+
Zn Zn7 1 0.96359634 0.77106123 0.59522824 1 1.201491 0 0.743286 0.658263 0 2.515293 0
|
| 42 |
+
Zn Zn8 1 0.85602641 0.11430234 0.67114486 1 1.198533 0 0.738582 0.658966 0 2.502231 0
|
| 43 |
+
Zn Zn9 1 0.64397314 0.88569781 0.17114513 1 1.198472 0 0.738584 0.658945 0 2.502274 0
|
| 44 |
+
Zn Zn10 1 0.14397217 0.61430438 0.82885457 1 1.198627 0 0.738595 0.659018 0 2.502226 0
|
| 45 |
+
Zn Zn11 1 0.35602533 0.38569803 0.32885385 1 1.198506 0 0.738587 0.659001 0 2.502287 0
|
| 46 |
+
Zn Zn12 1 0.14397459 0.88569655 0.32885513 1 1.198615 0 0.73858 0.658952 0 2.502262 0
|
| 47 |
+
Zn Zn13 1 0.35602724 0.11430287 0.82885277 1 1.198485 0 0.738586 0.659069 0 2.502211 0
|
| 48 |
+
Zn Zn14 1 0.85602450 0.38569690 0.17114542 1 1.198459 0 0.738609 0.65903 0 2.502266 0
|
| 49 |
+
Zn Zn15 1 0.64397443 0.61430265 0.67114509 1 1.198486 0 0.738585 0.659002 0 2.502291 0
|
| 50 |
+
H H16 1 0.70263071 0.12923728 0.77560069 1 0.077162 0 0.098343 0.109328 0 1.02743 0
|
| 51 |
+
H H17 1 0.79737076 0.87076303 0.27560258 1 0.077186 0 0.098341 0.109327 0 1.027447 0
|
| 52 |
+
H H18 1 0.29736912 0.62923808 0.72439772 1 0.077225 0 0.098345 0.109296 0 1.027443 0
|
| 53 |
+
H H19 1 0.20263079 0.37076358 0.22439743 1 0.077193 0 0.098311 0.109226 0 1.027485 0
|
| 54 |
+
H H20 1 0.29736967 0.87076221 0.22439878 1 0.077185 0 0.098344 0.109252 0 1.027474 0
|
| 55 |
+
H H21 1 0.20263271 0.12923586 0.72439636 1 0.076951 0 0.098323 0.109259 0 1.027491 0
|
| 56 |
+
H H22 1 0.70263003 0.37076380 0.27560227 1 0.077199 0 0.098318 0.109272 0 1.027458 0
|
| 57 |
+
H H23 1 0.79737206 0.62923711 0.77559942 1 0.077107 0 0.098341 0.109267 0 1.027477 0
|
| 58 |
+
H H24 1 0.62363752 0.17703924 0.87997428 1 0.069332 0 0.087087 0.083719 0 1.046477 0
|
| 59 |
+
H H25 1 0.87636278 0.82296062 0.37997615 1 0.069309 0 0.087083 0.083713 0 1.046468 0
|
| 60 |
+
H H26 1 0.37636235 0.67703935 0.62002418 1 0.069341 0 0.087079 0.083736 0 1.046509 0
|
| 61 |
+
H H27 1 0.12363873 0.32296276 0.12002328 1 0.069142 0 0.087087 0.083737 0 1.04646 0
|
| 62 |
+
H H28 1 0.37636286 0.82296024 0.12002519 1 0.069331 0 0.087089 0.083726 0 1.046463 0
|
| 63 |
+
H H29 1 0.12363883 0.17703947 0.62002436 1 0.069351 0 0.087078 0.083705 0 1.046544 0
|
| 64 |
+
H H30 1 0.62363865 0.32296433 0.37997686 1 0.069128 0 0.087091 0.083754 0 1.046433 0
|
| 65 |
+
H H31 1 0.87636536 0.67703613 0.87997514 1 0.069092 0 0.087061 0.083694 0 1.046421 0
|
| 66 |
+
H H32 1 0.69255191 0.25211290 0.97495602 1 0.072884 0 0.088379 0.087548 0 1.049766 0
|
| 67 |
+
H H33 1 0.80744845 0.74788530 0.47495673 1 0.072945 0 0.08838 0.08754 0 1.049776 0
|
| 68 |
+
H H34 1 0.30744740 0.75211282 0.52504252 1 0.072883 0 0.088371 0.087527 0 1.049802 0
|
| 69 |
+
H H35 1 0.19255238 0.24788735 0.02504261 1 0.072883 0 0.088361 0.087519 0 1.049812 0
|
| 70 |
+
H H36 1 0.30744723 0.74788539 0.02504449 1 0.072885 0 0.088399 0.087592 0 1.049767 0
|
| 71 |
+
H H37 1 0.19255131 0.25211658 0.52504326 1 0.072941 0 0.088375 0.087555 0 1.049759 0
|
| 72 |
+
H H38 1 0.69255298 0.24788906 0.47495747 1 0.072889 0 0.088384 0.087562 0 1.049769 0
|
| 73 |
+
H H39 1 0.80744985 0.75210794 0.97495790 1 0.073027 0 0.088378 0.087564 0 1.049795 0
|
| 74 |
+
H H40 1 0.84307767 0.27895567 0.97130873 1 0.053061 0 0.091088 0.096798 0 1.050549 0
|
| 75 |
+
H H41 1 0.65692270 0.72104313 0.47130777 1 0.053059 0 0.091087 0.096791 0 1.050554 0
|
| 76 |
+
H H42 1 0.15692166 0.77895668 0.52869089 1 0.053023 0 0.091096 0.09677 0 1.050612 0
|
| 77 |
+
H H43 1 0.34307750 0.22104050 0.02869311 1 0.053073 0 0.091086 0.096801 0 1.050544 0
|
| 78 |
+
H H44 1 0.15692210 0.72104142 0.02869283 1 0.053079 0 0.091074 0.096783 0 1.050555 0
|
| 79 |
+
H H45 1 0.34307645 0.27895935 0.52869274 1 0.05305 0 0.091135 0.096806 0 1.050744 0
|
| 80 |
+
H H46 1 0.84307749 0.22104401 0.47130753 1 0.053096 0 0.091081 0.096798 0 1.050528 0
|
| 81 |
+
H H47 1 0.65692411 0.77895060 0.97131055 1 0.05315 0 0.091085 0.096774 0 1.050492 0
|
| 82 |
+
H H48 1 0.08031129 0.19591939 0.78345284 1 0.059473 0 0.096071 0.140865 0 1.04405 0
|
| 83 |
+
H H49 1 0.41968988 0.80408056 0.28345314 1 0.059598 0 0.09609 0.140885 0 1.044024 0
|
| 84 |
+
H H50 1 0.91968859 0.69592184 0.71654669 1 0.059336 0 0.096053 0.140839 0 1.04406 0
|
| 85 |
+
H H51 1 0.58031100 0.30407898 0.21654732 1 0.059489 0 0.09607 0.140904 0 1.044015 0
|
| 86 |
+
H H52 1 0.91968909 0.80407650 0.21654820 1 0.059375 0 0.096059 0.140865 0 1.044053 0
|
| 87 |
+
H H53 1 0.58031297 0.19592372 0.71654476 1 0.059447 0 0.096075 0.140895 0 1.043979 0
|
| 88 |
+
H H54 1 0.08030932 0.30408125 0.28345225 1 0.059613 0 0.096061 0.140871 0 1.044107 0
|
| 89 |
+
H H55 1 0.41969185 0.69592410 0.78345320 1 0.059496 0 0.096078 0.140898 0 1.044025 0
|
| 90 |
+
H H56 1 0.03386925 0.12737088 0.72435492 1 0.054427 0 0.098909 0.148492 0 0.990597 0
|
| 91 |
+
H H57 1 0.46613127 0.87262899 0.22435585 1 0.054368 0 0.098916 0.14851 0 0.99057 0
|
| 92 |
+
H H58 1 0.96612996 0.62737225 0.77564400 1 0.054433 0 0.09892 0.148535 0 0.990551 0
|
| 93 |
+
H H59 1 0.53386904 0.37262926 0.27564468 1 0.054454 0 0.098914 0.148523 0 0.990575 0
|
| 94 |
+
H H60 1 0.96612928 0.87262501 0.27564716 1 0.054546 0 0.098926 0.148536 0 0.990629 0
|
| 95 |
+
H H61 1 0.53387219 0.12737410 0.77564362 1 0.054474 0 0.098923 0.148506 0 0.990643 0
|
| 96 |
+
H H62 1 0.03386918 0.37262904 0.22435494 1 0.054417 0 0.098918 0.148509 0 0.990567 0
|
| 97 |
+
H H63 1 0.46612949 0.62737622 0.72435426 1 0.054517 0 0.098922 0.148531 0 0.990644 0
|
| 98 |
+
H H64 1 0.02909461 0.23264795 0.70804206 1 0.096158 0 0.099482 0.142966 0 1.039748 0
|
| 99 |
+
H H65 1 0.47090405 0.76735249 0.20804182 1 0.096166 0 0.099465 0.142929 0 1.039789 0
|
| 100 |
+
H H66 1 0.97090468 0.73264994 0.79195803 1 0.096129 0 0.099497 0.142968 0 1.039718 0
|
| 101 |
+
H H67 1 0.52909557 0.26735159 0.29195964 1 0.096121 0 0.099498 0.142965 0 1.039745 0
|
| 102 |
+
H H68 1 0.97090392 0.76734795 0.29195793 1 0.09609 0 0.099463 0.142926 0 1.03975 0
|
| 103 |
+
H H69 1 0.52909695 0.23265299 0.79195660 1 0.09616 0 0.099484 0.142968 0 1.039687 0
|
| 104 |
+
H H70 1 0.02909570 0.26735194 0.20804143 1 0.09615 0 0.099489 0.142973 0 1.03972 0
|
| 105 |
+
H H71 1 0.47090728 0.73265269 0.70804349 1 0.096075 0 0.099474 0.142957 0 1.039711 0
|
| 106 |
+
H H72 1 0.48604203 0.09689183 0.55717911 1 0.086481 0 0.102196 0.109638 0 1.022196 0
|
| 107 |
+
H H73 1 0.01395962 0.90310719 0.05718196 1 0.086419 0 0.102208 0.109695 0 1.022131 0
|
| 108 |
+
H H74 1 0.51396025 0.59688772 0.94281873 1 0.086176 0 0.102203 0.109676 0 1.022201 0
|
| 109 |
+
H H75 1 0.98603824 0.40310984 0.44282018 1 0.086413 0 0.102239 0.109707 0 1.022139 0
|
| 110 |
+
H H76 1 0.51396082 0.90310706 0.44281931 1 0.086429 0 0.102212 0.109668 0 1.022141 0
|
| 111 |
+
H H77 1 0.98604076 0.09689170 0.94282066 1 0.086523 0 0.102223 0.109697 0 1.022208 0
|
| 112 |
+
H H78 1 0.48603705 0.40311057 0.05718178 1 0.086375 0 0.102194 0.109644 0 1.022193 0
|
| 113 |
+
H H79 1 0.01396275 0.59688965 0.55718033 1 0.086364 0 0.102215 0.109642 0 1.022097 0
|
| 114 |
+
H H80 1 0.48739650 0.94871465 0.57490795 1 0.09231 0 0.100213 0.099122 0 1.010741 0
|
| 115 |
+
H H81 1 0.01260084 0.05128619 0.07490722 1 0.092335 0 0.10022 0.099146 0 1.010773 0
|
| 116 |
+
H H82 1 0.51259864 0.44870794 0.92509186 1 0.092341 0 0.100182 0.099161 0 1.010725 0
|
| 117 |
+
H H83 1 0.98739737 0.55128900 0.42509348 1 0.092276 0 0.100219 0.099129 0 1.010729 0
|
| 118 |
+
H H84 1 0.51260635 0.05128543 0.42509151 1 0.09235 0 0.100194 0.099047 0 1.010763 0
|
| 119 |
+
H H85 1 0.98740077 0.94871270 0.92509539 1 0.092254 0 0.100217 0.099135 0 1.010798 0
|
| 120 |
+
H H86 1 0.48739742 0.55128855 0.07490970 1 0.092271 0 0.100189 0.099137 0 1.010734 0
|
| 121 |
+
H H87 1 0.01260300 0.44871049 0.57490756 1 0.092252 0 0.100217 0.099155 0 1.010771 0
|
| 122 |
+
H H88 1 0.60867734 0.88059103 0.62363972 1 0.083474 0 0.092404 0.08476 0 1.071558 0
|
| 123 |
+
H H89 1 0.89132033 0.11940966 0.12363871 1 0.083547 0 0.092383 0.08476 0 1.071573 0
|
| 124 |
+
H H90 1 0.39131527 0.38058954 0.87635844 1 0.083506 0 0.092408 0.084832 0 1.071597 0
|
| 125 |
+
H H91 1 0.10867917 0.61941055 0.37636154 1 0.083516 0 0.092427 0.084819 0 1.071614 0
|
| 126 |
+
H H92 1 0.39132427 0.11940906 0.37636132 1 0.083473 0 0.092414 0.084782 0 1.071588 0
|
| 127 |
+
H H93 1 0.10868067 0.88059043 0.87636181 1 0.083543 0 0.092424 0.084852 0 1.071639 0
|
| 128 |
+
H H94 1 0.60868017 0.61941054 0.12364050 1 0.083525 0 0.092404 0.084773 0 1.071623 0
|
| 129 |
+
H H95 1 0.89132059 0.38058834 0.62363950 1 0.083499 0 0.09242 0.084822 0 1.0716 0
|
| 130 |
+
H H96 1 0.73608026 0.95674180 0.65575418 1 0.052679 0 0.0913 0.096176 0 1.049743 0
|
| 131 |
+
H H97 1 0.76391805 0.04325774 0.15575564 1 0.052645 0 0.091286 0.096154 0 1.049763 0
|
| 132 |
+
H H98 1 0.26391364 0.45674317 0.84424145 1 0.05255 0 0.091297 0.096166 0 1.049863 0
|
| 133 |
+
H H99 1 0.23608078 0.54325867 0.34424400 1 0.052648 0 0.091292 0.096167 0 1.049734 0
|
| 134 |
+
H H100 1 0.26391888 0.04325889 0.34424634 1 0.052691 0 0.091325 0.096197 0 1.049705 0
|
| 135 |
+
H H101 1 0.23608418 0.95674175 0.84424121 1 0.052626 0 0.09127 0.096133 0 1.04975 0
|
| 136 |
+
H H102 1 0.73608242 0.54325692 0.15575539 1 0.052652 0 0.091292 0.096162 0 1.049765 0
|
| 137 |
+
H H103 1 0.76391775 0.45674082 0.65575547 1 0.052639 0 0.091292 0.096157 0 1.049742 0
|
| 138 |
+
H H104 1 0.80948078 0.27150474 0.65167256 1 0.093703 0 0.100086 0.142927 0 1.039792 0
|
| 139 |
+
H H105 1 0.69052062 0.72849359 0.15167529 1 0.093631 0 0.100055 0.142885 0 1.039796 0
|
| 140 |
+
H H106 1 0.19052225 0.77150624 0.84832496 1 0.093662 0 0.100043 0.142887 0 1.039802 0
|
| 141 |
+
H H107 1 0.30947897 0.22849680 0.34832665 1 0.093646 0 0.100041 0.142869 0 1.039795 0
|
| 142 |
+
H H108 1 0.19052146 0.72849535 0.34832691 1 0.093168 0 0.100068 0.142889 0 1.039788 0
|
| 143 |
+
H H109 1 0.30947606 0.27150769 0.84832208 1 0.093662 0 0.100026 0.14286 0 1.039852 0
|
| 144 |
+
H H110 1 0.80947566 0.22849445 0.15167399 1 0.09323 0 0.100067 0.142921 0 1.039812 0
|
| 145 |
+
H H111 1 0.69052326 0.77150448 0.65167229 1 0.093208 0 0.100054 0.142902 0 1.039821 0
|
| 146 |
+
H H112 1 0.74422645 0.31647656 0.58834987 1 0.063386 0 0.098285 0.145325 0 1.003384 0
|
| 147 |
+
H H113 1 0.75577367 0.68352348 0.08835101 1 0.063406 0 0.098297 0.145352 0 1.003358 0
|
| 148 |
+
H H114 1 0.25577352 0.81647521 0.91165084 1 0.063396 0 0.098264 0.145305 0 1.00344 0
|
| 149 |
+
H H115 1 0.24422589 0.18352613 0.41165035 1 0.063559 0 0.098256 0.145271 0 1.00347 0
|
| 150 |
+
H H116 1 0.25577331 0.68352473 0.41165012 1 0.063386 0 0.09829 0.145332 0 1.003406 0
|
| 151 |
+
H H117 1 0.24422795 0.31647601 0.91164898 1 0.063436 0 0.098271 0.145286 0 1.003493 0
|
| 152 |
+
H H118 1 0.74422439 0.18352428 0.08834968 1 0.063385 0 0.098288 0.14533 0 1.00339 0
|
| 153 |
+
H H119 1 0.75577635 0.81647396 0.58834859 1 0.063536 0 0.098281 0.145306 0 1.003363 0
|
| 154 |
+
H H120 1 0.71269053 0.31088965 0.67755870 1 0.063708 0 0.101478 0.153801 0 0.982154 0
|
| 155 |
+
H H121 1 0.78731026 0.68910692 0.17756143 1 0.06369 0 0.10144 0.153754 0 0.982165 0
|
| 156 |
+
H H122 1 0.28731252 0.81089418 0.82244201 1 0.063628 0 0.10145 0.153751 0 0.982266 0
|
| 157 |
+
H H123 1 0.21268929 0.18910883 0.32244099 1 0.063669 0 0.101467 0.153766 0 0.982154 0
|
| 158 |
+
H H124 1 0.28731047 0.68910805 0.32244129 1 0.063667 0 0.101471 0.153778 0 0.982182 0
|
| 159 |
+
H H125 1 0.21268641 0.31089616 0.82244066 1 0.063554 0 0.101433 0.15372 0 0.982264 0
|
| 160 |
+
H H126 1 0.71268662 0.18910651 0.17755851 1 0.063606 0 0.101441 0.153767 0 0.982251 0
|
| 161 |
+
H H127 1 0.78731232 0.81089006 0.67755795 1 0.063663 0 0.101466 0.153782 0 0.982202 0
|
| 162 |
+
H H128 1 0.45608498 0.41629709 0.48685433 1 0.109636 0 0.139643 0.103824 0 0.986449 0
|
| 163 |
+
H H129 1 0.04391694 0.58370795 0.98685183 1 0.109608 0 0.13965 0.103887 0 0.986351 0
|
| 164 |
+
H H130 1 0.54391660 0.91629297 0.01314835 1 0.109595 0 0.139647 0.103887 0 0.986348 0
|
| 165 |
+
H H131 1 0.95608224 0.08370456 0.51314652 1 0.109667 0 0.139627 0.103833 0 0.986454 0
|
| 166 |
+
H H132 1 0.54391787 0.58370419 0.51314514 1 0.109654 0 0.13965 0.103866 0 0.986428 0
|
| 167 |
+
H H133 1 0.95608406 0.41629513 0.01314764 1 0.109528 0 0.139647 0.103861 0 0.986419 0
|
| 168 |
+
H H134 1 0.45608193 0.08370472 0.98685112 1 0.109531 0 0.139607 0.103845 0 0.986414 0
|
| 169 |
+
H H135 1 0.04391567 0.91629553 0.48685347 1 0.109688 0 0.139672 0.103901 0 0.986383 0
|
| 170 |
+
H H136 1 0.86935703 0.95129799 0.56364427 1 0.137004 0 0.146402 0.115534 0 0.969083 0
|
| 171 |
+
H H137 1 0.63064369 0.04870141 0.06364568 1 0.137008 0 0.146393 0.11555 0 0.969126 0
|
| 172 |
+
H H138 1 0.13065971 0.45129161 0.93634926 1 0.137318 0 0.146381 0.115434 0 0.969185 0
|
| 173 |
+
H H139 1 0.36935391 0.54870257 0.43635396 1 0.137067 0 0.146398 0.11551 0 0.969131 0
|
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| 317 |
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C C283 1 0.24512885 0.22128154 0.36451221 1 -0.065629 0 -0.237435 -0.47956 0 3.944128 0
|
| 318 |
+
C C284 1 0.25487096 0.72128014 0.36451302 1 -0.06503 0 -0.237497 -0.479631 0 3.94416 0
|
| 319 |
+
C C285 1 0.24512780 0.27872113 0.86450975 1 -0.065493 0 -0.23741 -0.479517 0 3.944305 0
|
| 320 |
+
C C286 1 0.74512615 0.22127916 0.13548786 1 -0.065001 0 -0.237458 -0.479656 0 3.944178 0
|
| 321 |
+
C C287 1 0.75487215 0.77871795 0.63548673 1 -0.065132 0 -0.237456 -0.479625 0 3.944169 0
|
| 322 |
+
N N288 1 0.42985568 0.33251951 0.40386426 1 -0.790242 0 -0.242761 -0.224552 0 3.540367 0
|
| 323 |
+
N N289 1 0.07014372 0.66748721 0.90386291 1 -0.789906 0 -0.2428 -0.224647 0 3.540446 0
|
| 324 |
+
N N290 1 0.57014399 0.83251433 0.09613780 1 -0.790001 0 -0.242744 -0.224524 0 3.540338 0
|
| 325 |
+
N N291 1 0.92985614 0.16748272 0.59613711 1 -0.790234 0 -0.242753 -0.22458 0 3.540479 0
|
| 326 |
+
N N292 1 0.57014408 0.66748178 0.59613626 1 -0.790249 0 -0.24279 -0.224633 0 3.540487 0
|
| 327 |
+
N N293 1 0.92985542 0.33251707 0.09613760 1 -0.790229 0 -0.242778 -0.224586 0 3.540358 0
|
| 328 |
+
N N294 1 0.42985454 0.16748456 0.90386219 1 -0.790047 0 -0.242788 -0.224651 0 3.540475 0
|
| 329 |
+
N N295 1 0.07014424 0.83251677 0.40386341 1 -0.790217 0 -0.242755 -0.224564 0 3.540451 0
|
| 330 |
+
N N296 1 0.50026613 0.29517932 0.49596370 1 -0.80131 0 -0.248757 -0.224182 0 3.565855 0
|
| 331 |
+
N N297 1 0.99973487 0.70482491 0.99596417 1 -0.800967 0 -0.248671 -0.224113 0 3.565716 0
|
| 332 |
+
N N298 1 0.49973660 0.79517515 0.00403674 1 -0.800923 0 -0.248724 -0.224171 0 3.565976 0
|
| 333 |
+
N N299 1 0.00026440 0.20482200 0.50403641 1 -0.800984 0 -0.248748 -0.224168 0 3.565846 0
|
| 334 |
+
N N300 1 0.49973611 0.70482197 0.50403629 1 -0.80131 0 -0.248765 -0.224193 0 3.565848 0
|
| 335 |
+
N N301 1 0.00026489 0.29517697 0.00403792 1 -0.800911 0 -0.248723 -0.224143 0 3.565848 0
|
| 336 |
+
N N302 1 0.50026255 0.20482254 0.99596325 1 -0.800958 0 -0.24874 -0.224185 0 3.565821 0
|
| 337 |
+
N N303 1 0.99973474 0.79517689 0.49596253 1 -0.800962 0 -0.248788 -0.224221 0 3.565914 0
|
| 338 |
+
N N304 1 0.49150614 0.23125868 0.45238532 1 -0.079468 0 -0.072288 -0.045485 0 3.162342 0
|
| 339 |
+
N N305 1 0.00849330 0.76874632 0.95238616 1 -0.079685 0 -0.072406 -0.045599 0 3.162338 0
|
| 340 |
+
N N306 1 0.50849469 0.73125458 0.04761452 1 -0.079614 0 -0.072334 -0.045569 0 3.162456 0
|
| 341 |
+
N N307 1 0.99150664 0.26874240 0.54761502 1 -0.07949 0 -0.072312 -0.045491 0 3.162371 0
|
| 342 |
+
N N308 1 0.50849363 0.76874261 0.54761519 1 -0.079489 0 -0.072264 -0.045419 0 3.162248 0
|
| 343 |
+
N N309 1 0.99150461 0.23125617 0.04761592 1 -0.079504 0 -0.072363 -0.045544 0 3.162354 0
|
| 344 |
+
N N310 1 0.49150507 0.26874311 0.95238599 1 -0.079519 0 -0.072301 -0.04547 0 3.162375 0
|
| 345 |
+
N N311 1 0.00849436 0.73125649 0.45238497 1 -0.079538 0 -0.072295 -0.045444 0 3.162361 0
|
| 346 |
+
N N312 1 0.89675407 0.99987040 0.66570633 1 -0.792433 0 -0.250082 -0.22212 0 3.566466 0
|
| 347 |
+
N N313 1 0.60324425 0.00012675 0.16570662 1 -0.792759 0 -0.250041 -0.222009 0 3.566377 0
|
| 348 |
+
N N314 1 0.10323925 0.49987584 0.83429668 1 -0.793172 0 -0.25004 -0.22217 0 3.566378 0
|
| 349 |
+
N N315 1 0.39675146 0.50012898 0.33429296 1 -0.792509 0 -0.250029 -0.222045 0 3.5664 0
|
| 350 |
+
N N316 1 0.10324631 0.00012789 0.33429313 1 -0.792865 0 -0.250039 -0.222028 0 3.566552 0
|
| 351 |
+
N N317 1 0.39675737 0.99987274 0.83429337 1 -0.792745 0 -0.250075 -0.222194 0 3.566538 0
|
| 352 |
+
N N318 1 0.89675310 0.50012785 0.16570697 1 -0.792624 0 -0.249994 -0.22203 0 3.566306 0
|
| 353 |
+
N N319 1 0.60324706 0.49987110 0.66570703 1 -0.792484 0 -0.250076 -0.222107 0 3.566158 0
|
| 354 |
+
N N320 1 0.93630804 0.87898085 0.63777427 1 -0.815155 0 -0.251172 -0.223336 0 3.567075 0
|
| 355 |
+
N N321 1 0.56368965 0.12101686 0.13777416 1 -0.815099 0 -0.251218 -0.223385 0 3.567148 0
|
| 356 |
+
N N322 1 0.06368519 0.37898509 0.86222703 1 -0.815188 0 -0.251254 -0.223483 0 3.567228 0
|
| 357 |
+
N N323 1 0.43630492 0.62101857 0.36222504 1 -0.815189 0 -0.251094 -0.223237 0 3.56698 0
|
| 358 |
+
N N324 1 0.06369111 0.12101804 0.36222572 1 -0.815138 0 -0.251168 -0.223294 0 3.567098 0
|
| 359 |
+
N N325 1 0.43631259 0.87898262 0.86222583 1 -0.815238 0 -0.251194 -0.22341 0 3.567163 0
|
| 360 |
+
N N326 1 0.93630531 0.62101859 0.13777558 1 -0.815145 0 -0.251043 -0.223186 0 3.566943 0
|
| 361 |
+
N N327 1 0.56369669 0.37898032 0.63777495 1 -0.814574 0 -0.251137 -0.223355 0 3.566905 0
|
| 362 |
+
N N328 1 0.95977162 0.89459577 0.70516565 1 -0.073263 0 -0.081241 -0.050148 0 3.164853 0
|
| 363 |
+
N N329 1 0.54022487 0.10540084 0.20516499 1 -0.073177 0 -0.081334 -0.050215 0 3.165032 0
|
| 364 |
+
N N330 1 0.04020557 0.39460769 0.79484091 1 -0.073074 0 -0.081321 -0.050208 0 3.16509 0
|
| 365 |
+
N N331 1 0.45977031 0.60540306 0.29483472 1 -0.073188 0 -0.081338 -0.050227 0 3.165 0
|
| 366 |
+
N N332 1 0.04022567 0.10540132 0.29483486 1 -0.073166 0 -0.081345 -0.05027 0 3.165001 0
|
| 367 |
+
N N333 1 0.45978415 0.89460164 0.79483710 1 -0.07314 0 -0.081403 -0.050315 0 3.165134 0
|
| 368 |
+
N N334 1 0.95976395 0.60540558 0.20516851 1 -0.073206 0 -0.081365 -0.050254 0 3.164917 0
|
| 369 |
+
N N335 1 0.54024180 0.39459103 0.70516999 1 -0.073197 0 -0.081385 -0.050304 0 3.16499 0
|
| 370 |
+
N N336 1 0.87640339 0.16214927 0.76373956 1 -1.248501 0 -0.378923 -0.412649 0 3.493327 0
|
| 371 |
+
N N337 1 0.62359746 0.83784983 0.26373977 1 -1.248449 0 -0.378903 -0.412631 0 3.493216 0
|
| 372 |
+
N N338 1 0.12359585 0.66215116 0.73626097 1 -1.248486 0 -0.378883 -0.412586 0 3.493261 0
|
| 373 |
+
N N339 1 0.37640345 0.33785052 0.23626125 1 -1.248438 0 -0.378912 -0.41263 0 3.493228 0
|
| 374 |
+
N N340 1 0.12359576 0.83784902 0.23626200 1 -1.248413 0 -0.378852 -0.412511 0 3.493153 0
|
| 375 |
+
N N341 1 0.37640663 0.16215026 0.73626022 1 -1.24829 0 -0.378902 -0.412682 0 3.493266 0
|
| 376 |
+
N N342 1 0.87640206 0.33784953 0.26373849 1 -1.248543 0 -0.378884 -0.412558 0 3.49317 0
|
| 377 |
+
N N343 1 0.62359878 0.66215016 0.76373822 1 -1.248474 0 -0.378938 -0.412702 0 3.493211 0
|
| 378 |
+
N N344 1 0.94101587 0.22673553 0.85191661 1 -1.233228 0 -0.374528 -0.416557 0 3.484223 0
|
| 379 |
+
N N345 1 0.55898565 0.77326369 0.35191618 1 -1.233223 0 -0.374561 -0.416522 0 3.484206 0
|
| 380 |
+
N N346 1 0.05898341 0.72673604 0.64808348 1 -1.233326 0 -0.374558 -0.416573 0 3.484227 0
|
| 381 |
+
N N347 1 0.44101521 0.27326251 0.14808476 1 -1.233218 0 -0.374557 -0.41655 0 3.484229 0
|
| 382 |
+
N N348 1 0.05898451 0.77326336 0.14808495 1 -1.233235 0 -0.374571 -0.416485 0 3.484269 0
|
| 383 |
+
N N349 1 0.44101782 0.22673579 0.64808328 1 -1.233357 0 -0.374585 -0.41668 0 3.484252 0
|
| 384 |
+
N N350 1 0.94101450 0.27326404 0.35191546 1 -1.233218 0 -0.374577 -0.416578 0 3.484239 0
|
| 385 |
+
N N351 1 0.55898517 0.72673338 0.85191628 1 -1.233213 0 -0.374559 -0.416509 0 3.484185 0
|
| 386 |
+
N N352 1 0.62759432 0.19174930 0.59708714 1 -1.249981 0 -0.382014 -0.426004 0 3.502115 0
|
| 387 |
+
N N353 1 0.87240642 0.80824955 0.09708952 1 -1.249506 0 -0.382022 -0.426007 0 3.502262 0
|
| 388 |
+
N N354 1 0.37240926 0.69174922 0.90290976 1 -1.250254 0 -0.381971 -0.426004 0 3.502407 0
|
| 389 |
+
N N355 1 0.12759076 0.30825091 0.40291251 1 -1.250594 0 -0.381961 -0.42608 0 3.502243 0
|
| 390 |
+
N N356 1 0.37240791 0.80824959 0.40291180 1 -1.249506 0 -0.381952 -0.426027 0 3.502319 0
|
| 391 |
+
N N357 1 0.12759149 0.19175234 0.90291047 1 -1.249584 0 -0.381895 -0.425833 0 3.502268 0
|
| 392 |
+
N N358 1 0.62758927 0.30825086 0.09708866 1 -1.250644 0 -0.381922 -0.426063 0 3.502308 0
|
| 393 |
+
N N359 1 0.87240962 0.69174978 0.59708696 1 -1.250321 0 -0.382012 -0.426072 0 3.502191 0
|
| 394 |
+
N N360 1 0.74131876 0.12876093 0.63741850 1 -1.280565 0 -0.380907 -0.423933 0 3.514187 0
|
| 395 |
+
N N361 1 0.75868263 0.87123918 0.13742247 1 -1.280219 0 -0.380903 -0.424 0 3.514294 0
|
| 396 |
+
N N362 1 0.25868478 0.62876071 0.86257833 1 -1.280465 0 -0.380934 -0.424025 0 3.514331 0
|
| 397 |
+
N N363 1 0.24131460 0.37123996 0.36257806 1 -1.280511 0 -0.380949 -0.424023 0 3.514328 0
|
| 398 |
+
N N364 1 0.25868409 0.87123976 0.36257939 1 -1.280442 0 -0.380943 -0.423941 0 3.514305 0
|
| 399 |
+
N N365 1 0.24131467 0.12876151 0.86257647 1 -1.280186 0 -0.380905 -0.424049 0 3.514301 0
|
| 400 |
+
N N366 1 0.74131437 0.37123878 0.13742114 1 -1.280359 0 -0.380973 -0.424075 0 3.514319 0
|
| 401 |
+
N N367 1 0.75868455 0.62876013 0.63741931 1 -1.280505 0 -0.380976 -0.424052 0 3.514374 0
|
| 402 |
+
N N368 1 0.44955798 0.25355915 0.39767632 1 -0.090721 0 -0.07038 -0.044561 0 3.22747 0
|
| 403 |
+
N N369 1 0.05044080 0.74644696 0.89767663 1 -0.090846 0 -0.07029 -0.044463 0 3.227494 0
|
| 404 |
+
N N370 1 0.55044163 0.75355457 0.10232460 1 -0.090872 0 -0.070371 -0.044507 0 3.227447 0
|
| 405 |
+
N N371 1 0.94955912 0.24644249 0.60232453 1 -0.090778 0 -0.070363 -0.044552 0 3.227534 0
|
| 406 |
+
N N372 1 0.55044055 0.74644153 0.60232419 1 -0.09073 0 -0.070378 -0.044538 0 3.22749 0
|
| 407 |
+
N N373 1 0.94955649 0.25355672 0.10232493 1 -0.090871 0 -0.07034 -0.044547 0 3.227446 0
|
| 408 |
+
N N374 1 0.44955752 0.24644432 0.89767591 1 -0.09082 0 -0.070371 -0.044523 0 3.227487 0
|
| 409 |
+
N N375 1 0.05044250 0.75355700 0.39767599 1 -0.090787 0 -0.070394 -0.04459 0 3.227506 0
|
| 410 |
+
N N376 1 0.93631797 0.96654397 0.72172439 1 -0.068758 0 -0.081559 -0.055479 0 3.167689 0
|
| 411 |
+
N N377 1 0.56367853 0.03345327 0.22172418 1 -0.068588 0 -0.081523 -0.055442 0 3.16778 0
|
| 412 |
+
N N378 1 0.06365866 0.46655648 0.77828331 1 -0.068622 0 -0.081498 -0.055323 0 3.167763 0
|
| 413 |
+
N N379 1 0.43631721 0.53345485 0.27827545 1 -0.068795 0 -0.081545 -0.055497 0 3.167698 0
|
| 414 |
+
N N380 1 0.06367994 0.03345312 0.27827613 1 -0.068601 0 -0.08148 -0.055386 0 3.167787 0
|
| 415 |
+
N N381 1 0.43632987 0.96654982 0.77827843 1 -0.068588 0 -0.081416 -0.055262 0 3.167914 0
|
| 416 |
+
N N382 1 0.93631148 0.53345679 0.22172664 1 -0.068811 0 -0.081562 -0.055466 0 3.167575 0
|
| 417 |
+
N N383 1 0.56369367 0.46654045 0.72172821 1 -0.068814 0 -0.081494 -0.05534 0 3.167497 0
|
qmof_database/relaxed_structures/qmof-2ff6d74.cif
ADDED
|
@@ -0,0 +1,143 @@
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|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Zn2H20C23(N4F)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 14.99793317
|
| 5 |
+
_cell_length_b 15.07044450
|
| 6 |
+
_cell_length_c 15.06024837
|
| 7 |
+
_cell_angle_alpha 119.37633831
|
| 8 |
+
_cell_angle_beta 102.53056570
|
| 9 |
+
_cell_angle_gamma 106.79782805
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Zn2H20C23(N4F)2
|
| 12 |
+
_chemical_formula_sum 'Zn4 H40 C46 N16 F4'
|
| 13 |
+
_cell_volume 2563.78336037
|
| 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 |
+
C C0 1 0.72671692 0.22860410 0.11824908 1 0.391559 0 0.004971 -0.059967 0 3.978367 0
|
| 35 |
+
C C1 1 0.10283293 0.60149106 0.87576805 1 0.403538 0 0.00647 -0.057887 0 3.98065 0
|
| 36 |
+
C C2 1 0.87658919 0.77427475 0.57953150 1 0.420262 0 0.095422 0.177532 0 3.95564 0
|
| 37 |
+
C C3 1 0.20361235 0.31132653 0.41964918 1 0.471927 0 0.095672 0.17566 0 3.96369 0
|
| 38 |
+
C C4 1 0.81231532 0.75793667 0.48280332 1 0.090786 0 -0.047455 -0.157493 0 4.122435 0
|
| 39 |
+
C C5 1 0.28400718 0.34479098 0.51680972 1 0.026858 0 -0.048764 -0.160722 0 4.130643 0
|
| 40 |
+
C C6 1 0.10409065 0.58850422 0.30871085 1 0.011737 0 -0.039072 0.012199 0 4.126203 0
|
| 41 |
+
C C7 1 0.27704659 0.78838211 0.68898941 1 -0.010329 0 -0.039582 0.010434 0 4.12335 0
|
| 42 |
+
C C8 1 0.39964045 0.26233006 0.44992085 1 0.069317 0 -0.12413 -0.220951 0 4.102528 0
|
| 43 |
+
C C9 1 0.81006838 0.94657219 0.54865585 1 0.00075 0 -0.126443 -0.223688 0 4.102379 0
|
| 44 |
+
C C10 1 0.37987616 0.33852444 0.52904883 1 0.365764 0 0.086279 0.245124 0 4.079124 0
|
| 45 |
+
C C11 1 0.78318183 0.83520530 0.46875118 1 0.444564 0 0.085431 0.243485 0 4.079829 0
|
| 46 |
+
C C12 1 0.49693557 0.27166909 0.44611768 1 0.019823 0 -0.125602 -0.226166 0 4.096829 0
|
| 47 |
+
C C13 1 0.81331365 0.03982865 0.54265685 1 0.089794 0 -0.126721 -0.225049 0 4.09467 0
|
| 48 |
+
C C14 1 0.59429486 0.33316650 0.52862110 1 0.468267 0 0.089532 0.243528 0 4.085842 0
|
| 49 |
+
C C15 1 0.81507542 0.05364404 0.46040761 1 0.372952 0 0.08867 0.242062 0 4.076525 0
|
| 50 |
+
C C16 1 0.07031097 0.69969625 0.05160878 1 -0.002173 0 -0.106303 -0.142993 0 4.056299 0
|
| 51 |
+
C C17 1 0.64698649 0.01766407 0.94719476 1 -0.094128 0 -0.106409 -0.14432 0 4.058599 0
|
| 52 |
+
C C18 1 0.12449255 0.67543540 0.11385301 1 -0.043117 0 -0.106979 -0.100952 0 4.106629 0
|
| 53 |
+
C C19 1 0.55881783 0.00659099 0.88417927 1 0.042562 0 -0.106112 -0.098744 0 4.107812 0
|
| 54 |
+
C C20 1 0.14426081 0.62522785 0.24710399 1 -0.044617 0 -0.098884 -0.130032 0 4.046554 0
|
| 55 |
+
C C21 1 0.37518300 0.89003432 0.75066296 1 -0.043677 0 -0.099248 -0.129018 0 4.048602 0
|
| 56 |
+
C C22 1 0.86143781 0.17112044 0.38591052 1 0.419151 0 0.009481 -0.030625 0 3.953277 0
|
| 57 |
+
C C23 1 0.78526631 0.45963009 0.60395053 1 0.39732 0 0.009105 -0.031485 0 3.952693 0
|
| 58 |
+
C C24 1 0.10560153 0.67234008 0.20167382 1 -0.010171 0 -0.10726 -0.101547 0 4.094196 0
|
| 59 |
+
C C25 1 0.46846459 0.89904598 0.79833023 1 -0.025891 0 -0.107719 -0.104463 0 4.100267 0
|
| 60 |
+
C C26 1 0.91707246 0.27348463 0.57187253 1 0.485135 0 0.016 -0.024924 0 3.94697 0
|
| 61 |
+
C C27 1 0.70200895 0.33825955 0.41717851 1 0.436061 0 0.013601 -0.026089 0 3.944158 0
|
| 62 |
+
C C28 1 0.02407472 0.70568478 0.88052559 1 0.425117 0 0.002396 -0.069006 0 3.998214 0
|
| 63 |
+
C C29 1 0.82512719 0.14417950 0.11600643 1 0.432429 0 0.001503 -0.070359 0 3.999062 0
|
| 64 |
+
C C30 1 0.72838099 0.12374646 0.05116555 1 0.025747 0 -0.043239 0.011684 0 4.148011 0
|
| 65 |
+
C C31 1 0.06872329 0.67402205 0.94528563 1 0.002768 0 -0.04311 0.010958 0 4.153053 0
|
| 66 |
+
C C32 1 0.85538601 0.16031916 0.47245186 1 0.006639 0 -0.04569 -0.101411 0 4.143683 0
|
| 67 |
+
C C33 1 0.68849874 0.36796160 0.51604950 1 0.007282 0 -0.04371 -0.097619 0 4.137967 0
|
| 68 |
+
C C34 1 0.78945148 0.64744087 0.39253903 1 0.40687 0 0.007649 -0.039246 0 4.018243 0
|
| 69 |
+
C C35 1 0.25724075 0.40174716 0.60516785 1 0.424822 0 0.009111 -0.036243 0 4.021213 0
|
| 70 |
+
C C36 1 0.12320809 0.51352797 0.33098324 1 0.424351 0 0.008227 -0.053538 0 3.946325 0
|
| 71 |
+
C C37 1 0.17938479 0.78495838 0.66432582 1 0.408626 0 0.008316 -0.051045 0 3.952419 0
|
| 72 |
+
C C38 1 0.25472776 0.67709034 0.65857141 1 0.434377 0 0.009775 -0.045501 0 3.929092 0
|
| 73 |
+
C C39 1 0.02363510 0.59825525 0.34043220 1 0.401362 0 0.009237 -0.047563 0 3.937328 0
|
| 74 |
+
C C40 1 0.93059824 0.87457663 0.70127339 1 0.00012 0 -0.15374 -0.208894 0 3.98604 0
|
| 75 |
+
C C41 1 0.02624128 0.97476786 0.72982142 1 0.010985 0 -0.164457 -0.089795 0 3.959849 0
|
| 76 |
+
C C42 1 0.07799073 0.07570967 0.85462338 1 -0.063585 0 -0.244316 -0.354154 0 3.991252 0
|
| 77 |
+
C C43 1 0.19200816 0.25939815 0.30131019 1 0.007506 0 -0.153183 -0.206381 0 3.982742 0
|
| 78 |
+
C C44 1 0.27809198 0.33626112 0.29317822 1 -0.024598 0 -0.165382 -0.091844 0 3.957604 0
|
| 79 |
+
C C45 1 0.25866987 0.28858991 0.17124413 1 -0.048825 0 -0.245241 -0.356558 0 3.988852 0
|
| 80 |
+
F F46 1 0.45922219 0.43107096 0.63230920 1 -0.629347 0 -0.11723 -0.156457 0 1.339578 0
|
| 81 |
+
F F47 1 0.72714314 0.78515269 0.35690131 1 -0.621522 0 -0.114624 -0.15262 0 1.34883 0
|
| 82 |
+
F F48 1 0.61188833 0.38049024 0.63884634 1 -0.626304 0 -0.112483 -0.147894 0 1.346545 0
|
| 83 |
+
F F49 1 0.79220445 0.96194491 0.35521643 1 -0.626922 0 -0.112157 -0.148174 0 1.354574 0
|
| 84 |
+
H H50 1 0.66622101 0.25237894 0.10340089 1 0.079023 0 0.117242 0.103902 0 0.998812 0
|
| 85 |
+
H H51 1 0.13993064 0.55443975 0.88975530 1 0.081648 0 0.116839 0.103548 0 0.998804 0
|
| 86 |
+
H H52 1 0.49312408 0.22959582 0.36113257 1 0.064601 0 0.102609 0.119342 0 0.993275 0
|
| 87 |
+
H H53 1 0.83214379 0.11860475 0.62238008 1 0.066636 0 0.103938 0.122375 0 0.989074 0
|
| 88 |
+
H H54 1 0.04707341 0.69705044 0.22230415 1 0.018817 0 0.097664 0.097082 0 0.989132 0
|
| 89 |
+
H H55 1 0.47385517 0.82151903 0.78040246 1 0.030868 0 0.098246 0.098702 0 0.989935 0
|
| 90 |
+
H H56 1 0.17908346 0.64511046 0.08899768 1 0.021715 0 0.096315 0.09341 0 0.995617 0
|
| 91 |
+
H H57 1 0.55170944 0.08438395 0.90627226 1 0.032058 0 0.095799 0.093048 0 0.994267 0
|
| 92 |
+
H H58 1 0.20218378 0.60038090 0.22472276 1 0.035959 0 0.096963 0.096485 0 0.99618 0
|
| 93 |
+
H H59 1 0.37167705 0.96889161 0.77044811 1 0.036873 0 0.096422 0.095333 0 0.997285 0
|
| 94 |
+
H H60 1 0.01795385 0.73294473 0.07848939 1 0.034717 0 0.096277 0.097208 0 0.996343 0
|
| 95 |
+
H H61 1 0.65461455 0.93981706 0.92287666 1 0.053025 0 0.096374 0.097631 0 0.996797 0
|
| 96 |
+
H H62 1 0.82530101 0.10531777 0.29542005 1 0.1074 0 0.117461 0.107323 0 1.009288 0
|
| 97 |
+
H H63 1 0.80964109 0.50893417 0.69447482 1 0.117784 0 0.117753 0.109174 0 1.006621 0
|
| 98 |
+
H H64 1 0.93529223 0.30609876 0.65920848 1 0.079157 0 0.1195 0.10555 0 0.995596 0
|
| 99 |
+
H H65 1 0.64824180 0.27140908 0.32917078 1 0.098139 0 0.119777 0.10586 0 0.99665 0
|
| 100 |
+
H H66 1 0.98687644 0.76058740 0.90037885 1 0.040921 0 0.114902 0.102925 0 1.000165 0
|
| 101 |
+
H H67 1 0.85958213 0.08661922 0.09760224 1 0.052243 0 0.115803 0.104652 0 0.997801 0
|
| 102 |
+
H H68 1 0.74326243 0.60147407 0.30300807 1 0.081727 0 0.118642 0.109934 0 0.994199 0
|
| 103 |
+
H H69 1 0.29871064 0.44273912 0.69453184 1 0.09407 0 0.120852 0.111804 0 0.98877 0
|
| 104 |
+
H H70 1 0.17907587 0.48168606 0.31869738 1 0.082059 0 0.113332 0.101252 0 1.032249 0
|
| 105 |
+
H H71 1 0.15975221 0.85222043 0.67425025 1 0.081999 0 0.112526 0.098379 0 1.032035 0
|
| 106 |
+
H H72 1 0.30592076 0.63947793 0.66248422 1 0.082744 0 0.116904 0.105892 0 1.006579 0
|
| 107 |
+
H H73 1 0.98357225 0.64728019 0.33836075 1 0.089805 0 0.11719 0.105725 0 1.004249 0
|
| 108 |
+
H H74 1 0.33113746 0.19164406 0.37166762 1 0.072855 0 0.103599 0.119393 0 1.002445 0
|
| 109 |
+
H H75 1 0.84345739 0.97257952 0.63461003 1 0.061899 0 0.101306 0.115042 0 1.025492 0
|
| 110 |
+
H H76 1 0.02488246 0.10966942 0.87914880 1 0.013447 0 0.084851 0.108694 0 1.005442 0
|
| 111 |
+
H H77 1 0.10260409 0.04964387 0.90832606 1 -0.001499 0 0.083054 0.105125 0 1.014724 0
|
| 112 |
+
H H78 1 0.14655306 0.14668197 0.87463054 1 0.046523 0 0.088419 0.116552 0 0.998418 0
|
| 113 |
+
H H79 1 0.08086135 0.94312839 0.70631993 1 0.004942 0 0.086647 0.073619 0 1.009855 0
|
| 114 |
+
H H80 1 0.00428993 0.00247533 0.67692229 1 0.037449 0 0.09095 0.084043 0 0.993858 0
|
| 115 |
+
H H81 1 0.87664612 0.90585512 0.72809898 1 0.040632 0 0.099024 0.10167 0 0.974532 0
|
| 116 |
+
H H82 1 0.95446545 0.84499524 0.75205788 1 0.014709 0 0.092667 0.085873 0 0.994265 0
|
| 117 |
+
H H83 1 0.25298792 0.20210315 0.12543415 1 0.044778 0 0.08438 0.108503 0 1.008452 0
|
| 118 |
+
H H84 1 0.18616838 0.28182681 0.12536486 1 -0.003667 0 0.083656 0.107604 0 1.011972 0
|
| 119 |
+
H H85 1 0.32123826 0.34369719 0.16683415 1 0.017852 0 0.08832 0.115911 0 0.999655 0
|
| 120 |
+
H H86 1 0.28463990 0.42321445 0.33836839 1 0.014855 0 0.088389 0.07662 0 0.99538 0
|
| 121 |
+
H H87 1 0.35234228 0.34597701 0.33872315 1 0.050441 0 0.089792 0.085055 0 1.000183 0
|
| 122 |
+
H H88 1 0.18888444 0.17400787 0.26222412 1 0.02461 0 0.096254 0.09704 0 0.978024 0
|
| 123 |
+
H H89 1 0.11680044 0.24449635 0.25034765 1 0.006504 0 0.091477 0.083963 0 0.997541 0
|
| 124 |
+
N N90 1 0.81457135 0.30383512 0.21385771 1 -0.808618 0 -0.272741 -0.171212 0 3.56569 0
|
| 125 |
+
N N91 1 0.08053851 0.59172647 0.77908019 1 -0.799638 0 -0.274059 -0.172512 0 3.570795 0
|
| 126 |
+
N N92 1 0.92325732 0.28153888 0.43135316 1 -0.798576 0 -0.279937 -0.185082 0 3.60782 0
|
| 127 |
+
N N93 1 0.84958297 0.48358290 0.55979655 1 -0.786471 0 -0.281935 -0.189225 0 3.62411 0
|
| 128 |
+
N N94 1 0.95739272 0.34404657 0.54538032 1 -0.791007 0 -0.279074 -0.170878 0 3.624235 0
|
| 129 |
+
N N95 1 0.79853241 0.40875877 0.44547579 1 -0.788363 0 -0.278648 -0.171872 0 3.63237 0
|
| 130 |
+
N N96 1 0.03181840 0.65695569 0.78185278 1 -0.780607 0 -0.271013 -0.179277 0 3.546302 0
|
| 131 |
+
N N97 1 0.87635538 0.25166138 0.21257840 1 -0.802787 0 -0.270997 -0.180987 0 3.54527 0
|
| 132 |
+
N N98 1 0.83575375 0.60145021 0.43112830 1 -0.802157 0 -0.27402 -0.174151 0 3.570537 0
|
| 133 |
+
N N99 1 0.16787294 0.40116410 0.56494777 1 -0.8 0 -0.272209 -0.174198 0 3.553025 0
|
| 134 |
+
N N100 1 0.05767081 0.47983875 0.36968289 1 -0.803347 0 -0.281679 -0.178965 0 3.624961 0
|
| 135 |
+
N N101 1 0.10639370 0.68163972 0.62578978 1 -0.782155 0 -0.282376 -0.180718 0 3.630892 0
|
| 136 |
+
N N102 1 0.15287444 0.61524909 0.62179762 1 -0.802429 0 -0.282115 -0.185102 0 3.636874 0
|
| 137 |
+
N N103 1 0.99672767 0.53229417 0.37565240 1 -0.772278 0 -0.283778 -0.186089 0 3.644179 0
|
| 138 |
+
N N104 1 0.88903927 0.67949524 0.54646959 1 -0.787625 0 -0.267038 -0.222482 0 3.495634 0
|
| 139 |
+
N N105 1 0.13493345 0.34533710 0.45038956 1 -0.784244 0 -0.267328 -0.225367 0 3.496239 0
|
| 140 |
+
Zn Zn106 1 0.85424194 0.45652573 0.35834899 1 1.189349 0 0.746645 0.606285 0 2.476142 0
|
| 141 |
+
Zn Zn107 1 0.09104639 0.48833364 0.63567209 1 1.188437 0 0.746529 0.607699 0 2.46661 0
|
| 142 |
+
Zn Zn108 1 0.00430434 0.33677561 0.36188068 1 1.186314 0 0.735477 0.606975 0 2.446773 0
|
| 143 |
+
Zn Zn109 1 0.97039851 0.63741325 0.63327807 1 1.183958 0 0.73658 0.604671 0 2.459175 0
|
qmof_database/relaxed_structures/qmof-336171b.cif
ADDED
|
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH12C10S2N2O5
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.76089724
|
| 5 |
+
_cell_length_b 10.48638882
|
| 6 |
+
_cell_length_c 21.01176017
|
| 7 |
+
_cell_angle_alpha 89.99993172
|
| 8 |
+
_cell_angle_beta 101.42978619
|
| 9 |
+
_cell_angle_gamma 89.99952002
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH12C10S2N2O5
|
| 12 |
+
_chemical_formula_sum 'Cd4 H48 C40 S8 N8 O20'
|
| 13 |
+
_cell_volume 1460.13621919
|
| 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 |
+
Cd Cd0 1 0.03706280 0.20968566 0.26305871 1 1.2358 0 0.735689 0.904924 0 2.190918 0
|
| 35 |
+
Cd Cd1 1 0.46296773 0.70968601 0.23694095 1 1.235763 0 0.735691 0.904929 0 2.191 0
|
| 36 |
+
Cd Cd2 1 0.96295134 0.79031708 0.73694188 1 1.23579 0 0.735682 0.904905 0 2.190926 0
|
| 37 |
+
Cd Cd3 1 0.53705848 0.29031482 0.76306036 1 1.235746 0 0.735654 0.904857 0 2.191027 0
|
| 38 |
+
H H4 1 0.95530477 0.48528702 0.30699332 1 0.115867 0 0.10871 0.088275 0 1.025561 0
|
| 39 |
+
H H5 1 0.54471563 0.98527929 0.19300597 1 0.116008 0 0.108725 0.088293 0 1.025561 0
|
| 40 |
+
H H6 1 0.04469272 0.51471191 0.69300485 1 0.115975 0 0.108735 0.088287 0 1.02557 0
|
| 41 |
+
H H7 1 0.45529242 0.01471487 0.80699283 1 0.115921 0 0.108718 0.088324 0 1.025577 0
|
| 42 |
+
H H8 1 0.95095146 0.61972213 0.40134758 1 0.107787 0 0.100051 0.114449 0 1.047791 0
|
| 43 |
+
H H9 1 0.54903777 0.11971737 0.09865101 1 0.107908 0 0.100053 0.114353 0 1.047778 0
|
| 44 |
+
H H10 1 0.04902185 0.38027966 0.59864819 1 0.107873 0 0.100088 0.114403 0 1.047855 0
|
| 45 |
+
H H11 1 0.45093260 0.88027774 0.90134649 1 0.107799 0 0.100047 0.114445 0 1.04775 0
|
| 46 |
+
H H12 1 0.04101158 0.27469530 0.51913834 1 0.144642 0 0.109456 0.131837 0 1.026967 0
|
| 47 |
+
H H13 1 0.45896542 0.77469504 0.98085727 1 0.14423 0 0.109539 0.131992 0 1.026958 0
|
| 48 |
+
H H14 1 0.95898295 0.72531221 0.48086108 1 0.144585 0 0.109515 0.131974 0 1.026964 0
|
| 49 |
+
H H15 1 0.54099582 0.22530389 0.01913778 1 0.144655 0 0.1095 0.131938 0 1.0269 0
|
| 50 |
+
H H16 1 0.04583242 0.15598439 0.41880054 1 0.11762 0 0.118081 0.098084 0 0.998578 0
|
| 51 |
+
H H17 1 0.45417167 0.65597757 0.08119710 1 0.117551 0 0.118105 0.098116 0 0.998502 0
|
| 52 |
+
H H18 1 0.95417879 0.84402121 0.58120178 1 0.117551 0 0.118122 0.098128 0 0.998639 0
|
| 53 |
+
H H19 1 0.54582125 0.34401850 0.91879984 1 0.117631 0 0.118077 0.098103 0 0.998442 0
|
| 54 |
+
H H20 1 0.08889420 0.30159341 0.12096175 1 0.099858 0 0.117617 0.091013 0 1.005635 0
|
| 55 |
+
H H21 1 0.41117296 0.80160703 0.37904385 1 0.099344 0 0.117622 0.09112 0 1.0056 0
|
| 56 |
+
H H22 1 0.91111252 0.69840170 0.87904125 1 0.099811 0 0.117608 0.090943 0 1.005683 0
|
| 57 |
+
H H23 1 0.58886086 0.19839762 0.62095934 1 0.099458 0 0.117625 0.091159 0 1.005536 0
|
| 58 |
+
H H24 1 0.04905901 0.22531097 0.00850588 1 0.103129 0 0.114674 0.124609 0 0.988951 0
|
| 59 |
+
H H25 1 0.45096694 0.72531550 0.49149731 1 0.10295 0 0.11459 0.124531 0 0.988947 0
|
| 60 |
+
H H26 1 0.95092355 0.77468891 0.99149521 1 0.102936 0 0.114604 0.124541 0 0.989039 0
|
| 61 |
+
H H27 1 0.54904274 0.27468438 0.50850444 1 0.10299 0 0.114617 0.124576 0 0.988901 0
|
| 62 |
+
H H28 1 0.98932767 0.84341622 0.08227488 1 0.101677 0 0.108206 0.116044 0 1.021672 0
|
| 63 |
+
H H29 1 0.51062235 0.34341466 0.41772267 1 0.101677 0 0.108239 0.116155 0 1.021566 0
|
| 64 |
+
H H30 1 0.01063978 0.15658461 0.91772483 1 0.101737 0 0.108249 0.116141 0 1.021539 0
|
| 65 |
+
H H31 1 0.48933297 0.65658046 0.58227488 1 0.101721 0 0.108226 0.116069 0 1.021689 0
|
| 66 |
+
H H32 1 0.02280786 0.93741200 0.18992424 1 0.13238 0 0.111935 0.083602 0 1.040625 0
|
| 67 |
+
H H33 1 0.47718802 0.43741674 0.31007656 1 0.132529 0 0.111945 0.083602 0 1.040556 0
|
| 68 |
+
H H34 1 0.97719134 0.06258406 0.81007879 1 0.132383 0 0.11195 0.08366 0 1.040539 0
|
| 69 |
+
H H35 1 0.52279446 0.56258409 0.68992262 1 0.132447 0 0.111952 0.083649 0 1.040559 0
|
| 70 |
+
H H36 1 0.26351076 0.43153841 0.20943665 1 0.668811 0 0.286731 0.388453 0 0.95556 0
|
| 71 |
+
H H37 1 0.23651374 0.93153986 0.29056300 1 0.668996 0 0.286688 0.388196 0 0.955828 0
|
| 72 |
+
H H38 1 0.73648836 0.56846624 0.79056447 1 0.668813 0 0.286739 0.388449 0 0.955558 0
|
| 73 |
+
H H39 1 0.76352460 0.06846574 0.70944046 1 0.668902 0 0.286754 0.388508 0 0.955494 0
|
| 74 |
+
H H40 1 0.02268188 0.44412778 0.20417866 1 0.652942 0 0.283772 0.372092 0 0.987137 0
|
| 75 |
+
H H41 1 0.47734226 0.94413267 0.29581620 1 0.6527 0 0.283718 0.372026 0 0.987194 0
|
| 76 |
+
H H42 1 0.97731400 0.55587210 0.79581704 1 0.652955 0 0.283818 0.372201 0 0.986988 0
|
| 77 |
+
H H43 1 0.52270222 0.05586912 0.70419000 1 0.653042 0 0.283784 0.372126 0 0.987044 0
|
| 78 |
+
H H44 1 0.46893873 0.23475314 0.28144637 1 0.591115 0 0.254679 0.347775 0 1.00901 0
|
| 79 |
+
H H45 1 0.03109295 0.73474732 0.21855288 1 0.591265 0 0.254698 0.347836 0 1.008942 0
|
| 80 |
+
H H46 1 0.53107975 0.76524674 0.71854972 1 0.591257 0 0.254707 0.347819 0 1.008921 0
|
| 81 |
+
H H47 1 0.96893048 0.26524779 0.78145398 1 0.591326 0 0.254733 0.347841 0 1.00889 0
|
| 82 |
+
H H48 1 0.47135301 0.12938791 0.33275564 1 0.621942 0 0.30463 0.403475 0 0.905861 0
|
| 83 |
+
H H49 1 0.02868918 0.62938129 0.16724477 1 0.621857 0 0.304672 0.403473 0 0.905902 0
|
| 84 |
+
H H50 1 0.52867314 0.87061865 0.66724424 1 0.62191 0 0.30466 0.403496 0 0.905838 0
|
| 85 |
+
H H51 1 0.97133860 0.37062145 0.83275806 1 0.621891 0 0.304622 0.403421 0 0.90593 0
|
| 86 |
+
C C52 1 0.97492989 0.44215003 0.35498964 1 0.487805 0 0.040935 0.094718 0 3.957678 0
|
| 87 |
+
C C53 1 0.52507134 0.94214921 0.14500472 1 0.487672 0 0.04087 0.094657 0 3.957777 0
|
| 88 |
+
C C54 1 0.02505546 0.55784985 0.64500590 1 0.487686 0 0.040885 0.094679 0 3.957846 0
|
| 89 |
+
C C55 1 0.47492159 0.05784781 0.85499222 1 0.487963 0 0.040852 0.094623 0 3.957976 0
|
| 90 |
+
C C56 1 0.97321522 0.51757726 0.40907154 1 -0.025251 0 -0.084222 -0.168833 0 3.941728 0
|
| 91 |
+
C C57 1 0.52677241 0.01757074 0.09092750 1 -0.025501 0 -0.08415 -0.168498 0 3.941663 0
|
| 92 |
+
C C58 1 0.02676121 0.48242548 0.59092680 1 -0.025523 0 -0.084237 -0.168708 0 3.941889 0
|
| 93 |
+
C C59 1 0.47319941 0.98242628 0.90906866 1 -0.025559 0 -0.084182 -0.168803 0 3.941958 0
|
| 94 |
+
C C60 1 0.99924903 0.46103334 0.47064778 1 -0.035803 0 0.008789 0.095993 0 3.97289 0
|
| 95 |
+
C C61 1 0.50072489 0.96103295 0.02934779 1 -0.077106 0 0.008653 0.095633 0 3.972987 0
|
| 96 |
+
C C62 1 0.00072734 0.53897036 0.52934913 1 -0.077062 0 0.008759 0.09575 0 3.972898 0
|
| 97 |
+
C C63 1 0.49924091 0.03896693 0.97064848 1 -0.035786 0 0.008819 0.095971 0 3.972846 0
|
| 98 |
+
C C64 1 0.02291024 0.32775276 0.47375745 1 0.019046 0 -0.078729 -0.167605 0 3.902098 0
|
| 99 |
+
C C65 1 0.47707349 0.82774595 0.02624126 1 0.019475 0 -0.07875 -0.167715 0 3.902337 0
|
| 100 |
+
C C66 1 0.97707828 0.67225380 0.52624209 1 0.019142 0 -0.078766 -0.167736 0 3.902282 0
|
| 101 |
+
C C67 1 0.52289686 0.17225011 0.97375577 1 0.019073 0 -0.078774 -0.167726 0 3.902242 0
|
| 102 |
+
C C68 1 0.02533011 0.25921159 0.41720406 1 0.44342 0 0.047111 0.100187 0 3.931015 0
|
| 103 |
+
C C69 1 0.47467098 0.75921133 0.08279144 1 0.443209 0 0.047041 0.100234 0 3.931044 0
|
| 104 |
+
C C70 1 0.97467038 0.74079115 0.58279381 1 0.44327 0 0.046968 0.10007 0 3.931125 0
|
| 105 |
+
C C71 1 0.52531900 0.24078569 0.91720723 1 0.443007 0 0.047077 0.100227 0 3.930879 0
|
| 106 |
+
C C72 1 0.06567783 0.20062928 0.11002109 1 0.529077 0 0.047698 0.103169 0 3.951708 0
|
| 107 |
+
C C73 1 0.43436210 0.70063606 0.38998438 1 0.530016 0 0.04761 0.102954 0 3.95208 0
|
| 108 |
+
C C74 1 0.93431682 0.79936870 0.88998119 1 0.528994 0 0.047705 0.103239 0 3.952131 0
|
| 109 |
+
C C75 1 0.56565364 0.29936477 0.61001821 1 0.529405 0 0.047628 0.10296 0 3.951927 0
|
| 110 |
+
C C76 1 0.04303252 0.15634058 0.04675034 1 -0.086178 0 -0.07587 -0.158636 0 3.918832 0
|
| 111 |
+
C C77 1 0.45697929 0.65634422 0.45325205 1 -0.086175 0 -0.0757 -0.1584 0 3.91907 0
|
| 112 |
+
C C78 1 0.95694559 0.84365739 0.95325238 1 -0.085916 0 -0.075824 -0.158571 0 3.918959 0
|
| 113 |
+
C C79 1 0.54301828 0.34365566 0.54674803 1 -0.086146 0 -0.075761 -0.158553 0 3.919098 0
|
| 114 |
+
C C80 1 0.01317876 0.02552348 0.03343603 1 -0.020174 0 0.01192 0.095101 0 3.973763 0
|
| 115 |
+
C C81 1 0.48680324 0.52552787 0.46656704 1 0.02393 0 0.01199 0.095133 0 3.973823 0
|
| 116 |
+
C C82 1 0.98678871 0.97447544 0.96656415 1 0.023695 0 0.011959 0.095087 0 3.973776 0
|
| 117 |
+
C C83 1 0.51317777 0.47447010 0.53343300 1 -0.020225 0 0.011908 0.095129 0 3.973881 0
|
| 118 |
+
C C84 1 0.00903505 0.94609104 0.08678684 1 -0.02526 0 -0.079551 -0.162141 0 3.929873 0
|
| 119 |
+
C C85 1 0.49093956 0.44609163 0.41321221 1 -0.025134 0 -0.079636 -0.162318 0 3.929662 0
|
| 120 |
+
C C86 1 0.99093697 0.05390693 0.91321410 1 -0.025142 0 -0.07964 -0.162217 0 3.929836 0
|
| 121 |
+
C C87 1 0.50903081 0.55390635 0.58678529 1 -0.025161 0 -0.079609 -0.162207 0 3.929559 0
|
| 122 |
+
C C88 1 0.03053140 0.99808783 0.14858113 1 0.49291 0 0.047808 0.11164 0 3.944467 0
|
| 123 |
+
C C89 1 0.46946972 0.49809537 0.35142090 1 0.492935 0 0.047765 0.11161 0 3.944559 0
|
| 124 |
+
C C90 1 0.96945870 0.00190728 0.85142041 1 0.493034 0 0.047777 0.111525 0 3.944626 0
|
| 125 |
+
C C91 1 0.53051732 0.50190451 0.64857950 1 0.492973 0 0.047809 0.111614 0 3.944591 0
|
| 126 |
+
S S92 1 0.84878110 0.76406681 0.28858452 1 -0.499065 0 -0.225465 -0.571692 0 2.230559 0
|
| 127 |
+
S S93 1 0.65124519 0.26406406 0.21141144 1 -0.4992 0 -0.225416 -0.571586 0 2.2305 0
|
| 128 |
+
S S94 1 0.15123918 0.23593689 0.71141881 1 -0.499116 0 -0.225417 -0.571622 0 2.230511 0
|
| 129 |
+
S S95 1 0.34876576 0.73593392 0.78858468 1 -0.499287 0 -0.225428 -0.571641 0 2.230516 0
|
| 130 |
+
S S96 1 0.88655888 0.93191756 0.34028026 1 2.997923 0 0.485102 1.205017 0 6.179121 0
|
| 131 |
+
S S97 1 0.61346207 0.43191706 0.15971481 1 2.99773 0 0.485112 1.20502 0 6.179613 0
|
| 132 |
+
S S98 1 0.11347940 0.06808328 0.65972177 1 2.997687 0 0.485262 1.205288 0 6.179332 0
|
| 133 |
+
S S99 1 0.38653075 0.56807901 0.84027975 1 2.998398 0 0.485255 1.205306 0 6.179284 0
|
| 134 |
+
N N100 1 0.00308624 0.31508702 0.35859217 1 -1.242985 0 -0.329189 -0.244491 0 3.516106 0
|
| 135 |
+
N N101 1 0.49692780 0.81508076 0.14140740 1 -1.242824 0 -0.329165 -0.244628 0 3.515867 0
|
| 136 |
+
N N102 1 0.99691434 0.68491381 0.64140809 1 -1.242868 0 -0.329109 -0.244395 0 3.515991 0
|
| 137 |
+
N N103 1 0.50307423 0.18491340 0.85859151 1 -1.242533 0 -0.329101 -0.244492 0 3.515773 0
|
| 138 |
+
N N104 1 0.05874647 0.12314021 0.16067802 1 -1.241753 0 -0.327744 -0.257086 0 3.51365 0
|
| 139 |
+
N N105 1 0.44128382 0.62314709 0.33932359 1 -1.242235 0 -0.32768 -0.257037 0 3.513749 0
|
| 140 |
+
N N106 1 0.94125272 0.87685586 0.83932501 1 -1.241752 0 -0.327667 -0.25697 0 3.513859 0
|
| 141 |
+
N N107 1 0.55872431 0.37685565 0.66067712 1 -1.241764 0 -0.327711 -0.257042 0 3.513849 0
|
| 142 |
+
O O108 1 0.14739807 0.40254874 0.22828686 1 -1.315231 0 -0.606194 -0.784308 0 2.148391 0
|
| 143 |
+
O O109 1 0.35262518 0.90255056 0.27170940 1 -1.315096 0 -0.606068 -0.783941 0 2.148564 0
|
| 144 |
+
O O110 1 0.85259801 0.59745781 0.77171361 1 -1.31525 0 -0.606248 -0.784365 0 2.148283 0
|
| 145 |
+
O O111 1 0.64741926 0.09745027 0.72829585 1 -1.315471 0 -0.606221 -0.784379 0 2.148141 0
|
| 146 |
+
O O112 1 0.39269048 0.20376647 0.31453284 1 -1.220897 0 -0.580597 -0.724048 0 2.07401 0
|
| 147 |
+
O O113 1 0.10734470 0.70376032 0.18546806 1 -1.220866 0 -0.580643 -0.724129 0 2.073908 0
|
| 148 |
+
O O114 1 0.60733109 0.79623723 0.68546534 1 -1.220932 0 -0.580655 -0.724119 0 2.07384 0
|
| 149 |
+
O O115 1 0.89267564 0.29624242 0.81453670 1 -1.221061 0 -0.580635 -0.724042 0 2.073909 0
|
| 150 |
+
O O116 1 0.04235464 0.00644116 0.31295046 1 -1.311758 0 -0.358611 -0.632363 0 2.336301 0
|
| 151 |
+
O O117 1 0.45767869 0.50644072 0.18704997 1 -1.311712 0 -0.358636 -0.632527 0 2.336264 0
|
| 152 |
+
O O118 1 0.95768043 0.99356063 0.68704661 1 -1.311679 0 -0.358659 -0.63255 0 2.336245 0
|
| 153 |
+
O O119 1 0.54233107 0.49355821 0.81295369 1 -1.311601 0 -0.35868 -0.63257 0 2.336374 0
|
| 154 |
+
O O120 1 0.69577182 0.00649561 0.32809260 1 -1.336296 0 -0.351728 -0.630116 0 2.264928 0
|
| 155 |
+
O O121 1 0.80424874 0.50648938 0.17189841 1 -1.336531 0 -0.351736 -0.630065 0 2.265191 0
|
| 156 |
+
O O122 1 0.30426823 0.99351094 0.67191573 1 -1.336132 0 -0.351798 -0.630224 0 2.265098 0
|
| 157 |
+
O O123 1 0.19574526 0.49350860 0.82808812 1 -1.336614 0 -0.351765 -0.630172 0 2.265073 0
|
| 158 |
+
O O124 1 0.95978888 0.90161608 0.40851211 1 -1.304571 0 -0.345719 -0.569092 0 2.11834 0
|
| 159 |
+
O O125 1 0.54021605 0.40161425 0.09148582 1 -1.303878 0 -0.345728 -0.569048 0 2.118417 0
|
| 160 |
+
O O126 1 0.04027046 0.09838666 0.59148927 1 -1.304375 0 -0.345784 -0.56915 0 2.118495 0
|
| 161 |
+
O O127 1 0.45974838 0.59838181 0.90851371 1 -1.304493 0 -0.345773 -0.569192 0 2.118319 0
|
qmof_database/relaxed_structures/qmof-39e6de1.cif
ADDED
|
@@ -0,0 +1,119 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_MnCuH16C7N2O11
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.46059963
|
| 5 |
+
_cell_length_b 8.59408479
|
| 6 |
+
_cell_length_c 12.93404830
|
| 7 |
+
_cell_angle_alpha 70.20672229
|
| 8 |
+
_cell_angle_beta 85.76641829
|
| 9 |
+
_cell_angle_gamma 69.02634436
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural MnCuH16C7N2O11
|
| 12 |
+
_chemical_formula_sum 'Mn2 Cu2 H32 C14 N4 O22'
|
| 13 |
+
_cell_volume 727.53945000
|
| 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 0.35957316 0.24779592 0.62011281 1 1.233046 4.74981 1.636932 4.689 1.070805 4.638549 2.126635 4.556 1.13104 4.652214 2.055018 4.613 0.587274 1.024996 4.612453 2.178539 4.497
|
| 45 |
+
Mn Mn1 1 0.64053032 0.75227184 0.37995768 1 1.232728 4.750688 1.636186 4.689 1.070692 4.639541 2.125695 4.557 1.13101 4.65295 2.054106 4.613 0.586554 1.024214 4.614917 2.17784 4.499
|
| 46 |
+
Cu Cu2 1 0.87757082 0.22220144 0.12125801 1 0.857463 0.794719 1.783436 0.51 0.83563 0.964791 2.180227 0.623 0.920336 1.084245 2.116181 0.705 0.709208 0.782721 0.884639 2.225727 0.57
|
| 47 |
+
Cu Cu3 1 0.12252697 0.77781195 0.87864140 1 0.857096 -0.715924 1.778774 -0.509 0.835262 -0.799824 2.175166 -0.622 0.920474 -0.872745 2.111139 -0.705 0.706692 0.780341 -0.743082 2.221825 -0.566
|
| 48 |
+
H H4 1 0.58237947 0.18760574 0.25087733 1 0.408148 -0.000525 0.905466 0.0 0.381059 -0.000505 0.964989 0.0 0.393061 -0.000564 0.947276 0.0 0.280654 0.372651 -0.000428 0.977366 0.0
|
| 49 |
+
H H5 1 0.41759208 0.81252918 0.74896879 1 0.408176 -0.000498 0.905231 0.0 0.380757 -0.000432 0.965211 0.0 0.392789 -0.000488 0.947481 0.0 0.280626 0.372314 -0.000363 0.977621 0.0
|
| 50 |
+
H H6 1 0.49164198 0.39231365 0.18568836 1 0.411601 2.9e-05 0.896273 0.0 0.38528 -2.1e-05 0.953652 0.0 0.397208 -1.8e-05 0.936146 0.0 0.279826 0.377082 -2.7e-05 0.965675 0.0
|
| 51 |
+
H H7 1 0.50829707 0.60783810 0.81424894 1 0.411399 -4.3e-05 0.896572 0.0 0.384789 1.1e-05 0.95441 0.0 0.396791 5e-06 0.936818 0.0 0.279374 0.376443 2.2e-05 0.966608 0.0
|
| 52 |
+
H H8 1 0.98052868 0.92493032 0.27653355 1 0.309351 -0.000413 0.893582 0.0 0.30205 0.000383 0.9476 0.001 0.309344 5e-05 0.943266 0.0 0.29969 0.29672 0.000615 0.951136 0.001
|
| 53 |
+
H H9 1 0.01940505 0.07526629 0.72329456 1 0.310005 -0.0003 0.893419 0.0 0.302762 -0.001031 0.947298 -0.001 0.31013 -0.00074 0.942858 0.0 0.299602 0.297142 -0.001174 0.951213 -0.001
|
| 54 |
+
H H10 1 0.16412982 0.98296998 0.22837167 1 0.295742 -0.000683 0.909173 -0.001 0.286726 0.00028 0.970985 0.0 0.293274 -1.7e-05 0.967053 0.0 0.293828 0.28194 0.000506 0.974292 0.0
|
| 55 |
+
H H11 1 0.83588395 0.01725537 0.77157276 1 0.295925 0.000514 0.909138 0.001 0.286895 -0.000335 0.970952 0.0 0.293462 -9.1e-05 0.967002 0.0 0.29364 0.281861 -0.00049 0.974545 0.0
|
| 56 |
+
H H12 1 0.82021217 0.53296487 0.10776134 1 0.307401 -0.000198 0.859432 -0.001 0.304908 0.00092 0.905932 0.0 0.310519 0.00049 0.903693 0.0 0.311114 0.30068 0.001234 0.908203 0.001
|
| 57 |
+
H H13 1 0.17972467 0.46688469 0.89233543 1 0.307191 0.00026 0.859561 0.001 0.304697 -0.000721 0.90615 0.0 0.310355 -0.000352 0.903858 0.0 0.310728 0.300158 -0.000964 0.908804 -0.001
|
| 58 |
+
H H14 1 0.05379553 0.43838101 0.10856650 1 0.304612 -0.000481 0.893062 -0.001 0.297531 0.000446 0.948976 0.0 0.305041 0.000212 0.943882 0.0 0.297623 0.292098 0.000604 0.953109 0.001
|
| 59 |
+
H H15 1 0.94614217 0.56152208 0.89144352 1 0.304633 0.000716 0.892995 0.001 0.2976 -0.000137 0.948892 0.0 0.305151 8.3e-05 0.943772 0.0 0.297557 0.291895 -0.000286 0.953325 -0.001
|
| 60 |
+
H H16 1 0.13544891 0.95770651 0.41617191 1 0.06067 0.007435 0.932781 0.009 0.075283 0.004969 0.997695 0.006 0.074055 0.003421 0.998883 0.004 0.102979 0.075696 0.006013 0.997168 0.007
|
| 61 |
+
H H17 1 0.86415244 0.04219455 0.58369289 1 0.060944 -0.007345 0.932085 -0.009 0.07534 -0.004738 0.997103 -0.006 0.074171 -0.003401 0.998228 -0.004 0.10281 0.075401 -0.005559 0.996874 -0.007
|
| 62 |
+
H H18 1 0.89238812 0.10376430 0.38622753 1 0.065955 0.000183 0.934031 0.001 0.082176 2.1e-05 0.997772 0.001 0.082055 -0.000103 0.998334 0.001 0.105723 0.081919 0.000125 0.997635 0.001
|
| 63 |
+
H H19 1 0.10723288 0.89633528 0.61358542 1 0.06545 -0.000704 0.934498 -0.001 0.081633 -0.000573 0.998274 -0.001 0.081513 -0.000488 0.998835 -0.001 0.105446 0.081275 -0.000625 0.998156 -0.001
|
| 64 |
+
H H20 1 0.23656358 0.21025679 0.28808222 1 0.087175 -0.000322 0.928533 0.0 0.109109 -0.000229 0.978079 0.0 0.109523 -0.00023 0.979208 0.0 0.101292 0.108562 -0.000218 0.977589 0.0
|
| 65 |
+
H H21 1 0.76336663 0.78953793 0.71203924 1 0.086997 6e-06 0.928808 0.0 0.108966 -3.6e-05 0.978324 0.0 0.109403 -7.4e-05 0.979427 0.0 0.101016 0.108337 1e-06 0.977877 0.0
|
| 66 |
+
H H22 1 0.13024929 0.24140260 0.40893741 1 0.074385 -0.00058 0.957979 0.0 0.092228 -0.000248 1.019501 0.0 0.091858 -0.000296 1.021505 0.0 0.097168 0.092205 -0.000176 1.018388 0.0
|
| 67 |
+
H H23 1 0.86950118 0.75846826 0.59116089 1 0.074314 0.000264 0.957759 0.0 0.091971 0.000108 1.019504 0.0 0.091565 9e-06 1.021555 0.0 0.09709 0.09181 0.0002 1.018512 0.0
|
| 68 |
+
H H24 1 0.80904990 0.42155520 0.29754930 1 0.066077 0.000763 0.921905 0.001 0.08358 0.00124 0.984983 0.001 0.083561 0.000937 0.984707 0.001 0.110509 0.083152 0.001516 0.985657 0.001
|
| 69 |
+
H H25 1 0.19095120 0.57852047 0.70246079 1 0.065767 0.000172 0.92236 -0.001 0.083391 0.00075 0.985456 0.0 0.083388 0.000621 0.985171 0.0 0.110397 0.082825 0.000889 0.986222 0.0
|
| 70 |
+
H H26 1 0.98943233 0.51808260 0.26573016 1 0.063146 0.007171 0.934904 0.009 0.075835 0.005175 1.000842 0.006 0.0747 0.00363 1.001958 0.004 0.102822 0.076322 0.006248 1.000293 0.007
|
| 71 |
+
H H27 1 0.01084293 0.48176146 0.73417018 1 0.062939 -0.006683 0.934952 -0.009 0.075694 -0.004249 1.000964 -0.006 0.074588 -0.00299 1.002049 -0.004 0.102494 0.07585 -0.005037 1.00066 -0.007
|
| 72 |
+
H H28 1 0.66286022 0.36099857 0.59183554 1 0.437013 -0.000297 0.861725 0.002 0.40647 0.000307 0.922642 0.002 0.418246 2.5e-05 0.905689 0.002 0.301589 0.398165 0.000578 0.934524 0.003
|
| 73 |
+
H H29 1 0.33718839 0.63904857 0.40822611 1 0.436946 -0.000273 0.861847 0.002 0.406514 0.000351 0.922603 0.002 0.418295 5.4e-05 0.905639 0.002 0.301549 0.398159 0.000642 0.934566 0.003
|
| 74 |
+
H H30 1 0.61236770 0.33022654 0.71864197 1 0.43279 0.000421 0.872347 0.002 0.398465 0.001057 0.941347 0.003 0.409861 0.000699 0.924904 0.002 0.297727 0.390428 0.001403 0.952872 0.003
|
| 75 |
+
H H31 1 0.38750296 0.66976715 0.28136247 1 0.43311 0.000188 0.871978 0.002 0.398611 0.00083 0.941202 0.003 0.410029 0.000588 0.924731 0.002 0.29742 0.390494 0.001059 0.952853 0.003
|
| 76 |
+
H H32 1 0.47038420 0.13562118 0.84144308 1 0.42444 5.9e-05 0.876858 0.001 0.394187 0.000684 0.939978 0.002 0.404891 0.000366 0.924484 0.001 0.294329 0.386563 0.001008 0.95094 0.002
|
| 77 |
+
H H33 1 0.52958949 0.86425561 0.15853890 1 0.424878 -0.000178 0.876516 0.001 0.394835 0.000423 0.939324 0.002 0.405527 0.000236 0.923833 0.001 0.294388 0.387167 0.000616 0.950383 0.002
|
| 78 |
+
H H34 1 0.27300332 0.10559394 0.84610359 1 0.42899 0.000159 0.867849 0.001 0.400568 0.000644 0.926278 0.002 0.412192 0.000459 0.909488 0.002 0.295159 0.392325 0.000858 0.938139 0.002
|
| 79 |
+
H H35 1 0.72691801 0.89430407 0.15402206 1 0.428786 0.000298 0.868093 0.001 0.400475 0.000954 0.926335 0.002 0.412033 0.000606 0.909641 0.002 0.295077 0.392304 0.00128 0.938079 0.002
|
| 80 |
+
C C36 1 0.74615686 0.11541569 0.97004264 1 0.544212 -0.00304 3.896059 -0.004 0.496226 0.000503 4.204586 -0.001 0.527671 0.000326 4.198285 -0.001 0.20949 0.474349 0.000664 4.20859 -0.001
|
| 81 |
+
C C37 1 0.25404082 0.88458595 0.03000479 1 0.543905 0.004054 3.898002 0.005 0.495752 0.001073 4.206665 0.002 0.527225 0.000839 4.200362 0.001 0.209366 0.473824 0.001579 4.210952 0.002
|
| 82 |
+
C C38 1 0.72972894 0.31100616 0.91200685 1 0.548855 -0.003846 3.864651 -0.005 0.506686 -5.8e-05 4.158395 -0.001 0.537867 -0.000159 4.152873 -0.001 0.214478 0.48499 4.8e-05 4.161712 -0.001
|
| 83 |
+
C C39 1 0.27014627 0.68908257 0.08804326 1 0.549876 0.004884 3.865109 0.005 0.507921 0.001499 4.158494 0.002 0.539087 0.001278 4.15296 0.002 0.214992 0.486241 0.001862 4.162123 0.002
|
| 84 |
+
C C40 1 0.03650529 0.07448625 0.35374808 1 0.078613 -0.001549 3.635981 -0.004 0.022885 0.000933 3.911125 -0.001 0.029039 -0.000114 3.924714 -0.002 -0.075755 0.019405 0.001821 3.901957 0.0
|
| 85 |
+
C C41 1 0.96321555 0.92558073 0.64617522 1 0.079231 0.002052 3.634851 0.004 0.023912 -0.000388 3.90946 0.001 0.030077 0.000543 3.922966 0.002 -0.075607 0.02051 -0.001099 3.900605 0.001
|
| 86 |
+
C C42 1 0.10011673 0.23213901 0.32985197 1 -0.165353 0.00309 3.669626 0.004 -0.200191 0.002276 3.921104 0.003 -0.203935 0.001476 3.937303 0.002 -0.165967 -0.197452 0.002924 3.909954 0.003
|
| 87 |
+
C C43 1 0.89978521 0.76774533 0.67021979 1 -0.165621 -0.002901 3.669949 -0.004 -0.200158 -0.001782 3.921151 -0.002 -0.203903 -0.001195 3.93738 -0.002 -0.166034 -0.197355 -0.002199 3.910087 -0.003
|
| 88 |
+
C C44 1 0.95081189 0.40741945 0.26300462 1 0.075024 -0.000454 3.641987 -0.003 0.016738 0.00271 3.922534 0.0 0.023038 0.001296 3.935961 -0.001 -0.074305 0.013008 0.003898 3.913496 0.001
|
| 89 |
+
C C45 1 0.04921692 0.59248762 0.73699939 1 0.075817 0.002045 3.641874 0.004 0.017036 0.000294 3.923125 0.001 0.023338 0.001203 3.936518 0.002 -0.074223 0.013406 -0.000406 3.914359 0.001
|
| 90 |
+
C C46 1 0.53006744 0.06847923 0.45304669 1 0.521949 0.00289 3.95933 0.003 0.474002 0.008093 4.260556 0.007 0.503677 0.005416 4.255673 0.005 0.214167 0.453486 0.010997 4.262715 0.009
|
| 91 |
+
C C47 1 0.46990652 0.93173060 0.54677644 1 0.521696 0.003004 3.959709 0.003 0.474014 0.008273 4.26053 0.007 0.503686 0.005535 4.255663 0.005 0.214162 0.453441 0.011228 4.262693 0.009
|
| 92 |
+
C C48 1 0.95138867 0.43273296 0.53090075 1 0.53521 0.003673 3.926342 0.004 0.484458 0.008958 4.226986 0.008 0.514131 0.006001 4.222251 0.006 0.222437 0.463737 0.012478 4.229478 0.011
|
| 93 |
+
C C49 1 0.04873081 0.56716230 0.46926332 1 0.534372 0.00368 3.926408 0.004 0.483992 0.009157 4.226712 0.008 0.513643 0.006125 4.221957 0.006 0.222359 0.463299 0.012756 4.229279 0.011
|
| 94 |
+
N N50 1 0.02765625 0.02990327 0.25412820 1 -0.594128 0.106564 3.146928 0.118 -0.581308 0.075521 3.437392 0.081 -0.612666 0.063606 3.436687 0.07 -0.6478 -0.562707 0.080363 3.440026 0.084
|
| 95 |
+
N N51 1 0.97229375 0.97027870 0.74575359 1 -0.595113 -0.096646 3.145382 -0.118 -0.58249 -0.062823 3.43548 -0.081 -0.613914 -0.051112 3.434703 -0.07 -0.648146 -0.564147 -0.067439 3.438933 -0.083
|
| 96 |
+
N N52 1 0.93327846 0.42046065 0.14695887 1 -0.58519 0.10851 3.115938 0.12 -0.568734 0.080842 3.397692 0.086 -0.599646 0.068269 3.397213 0.075 -0.631647 -0.550187 0.086284 3.400038 0.091
|
| 97 |
+
N N53 1 0.06670011 0.57939295 0.85307003 1 -0.58519 -0.098032 3.114598 -0.12 -0.568699 -0.066817 3.396582 -0.086 -0.599652 -0.054363 3.396053 -0.075 -0.632002 -0.550566 -0.071926 3.399826 -0.089
|
| 98 |
+
O O54 1 0.82520978 0.04433204 0.06835073 1 -0.589003 0.072433 2.121109 0.086 -0.544366 0.057506 2.381679 0.068 -0.584087 0.047033 2.374857 0.056 -0.31257 -0.517406 0.06417 2.386494 0.075
|
| 99 |
+
O O55 1 0.17503440 0.95587655 0.93169419 1 -0.58863 -0.064975 2.120925 -0.086 -0.543923 -0.046935 2.381287 -0.067 -0.583761 -0.037042 2.374521 -0.055 -0.312208 -0.516957 -0.052995 2.386365 -0.073
|
| 100 |
+
O O56 1 0.68545765 0.03947021 0.92142312 1 -0.564541 0.014727 1.993795 0.017 -0.527223 0.008893 2.221402 0.01 -0.549269 0.0048 2.208731 0.005 -0.297013 -0.510982 0.013339 2.229879 0.015
|
| 101 |
+
O O57 1 0.31508432 0.96022492 0.07871195 1 -0.564681 -0.013669 1.995022 -0.017 -0.527371 -0.007592 2.222696 -0.01 -0.549357 -0.004158 2.209952 -0.005 -0.297452 -0.511797 -0.011066 2.231594 -0.014
|
| 102 |
+
O O58 1 0.79969014 0.37808022 0.96609783 1 -0.569361 0.0706 2.088905 0.084 -0.536353 0.053184 2.357136 0.063 -0.572471 0.043758 2.345954 0.053 -0.319173 -0.511531 0.059246 2.364897 0.069
|
| 103 |
+
O O59 1 0.20036221 0.62191859 0.03396100 1 -0.56957 -0.063174 2.088725 -0.083 -0.536637 -0.043183 2.356764 -0.062 -0.572779 -0.034225 2.34558 -0.052 -0.319313 -0.512189 -0.048302 2.365009 -0.067
|
| 104 |
+
O O60 1 0.64871912 0.39478727 0.81737147 1 -0.565689 0.011584 2.035194 0.014 -0.506815 0.007309 2.241261 0.009 -0.531273 0.004035 2.230823 0.005 -0.287499 -0.489381 0.010573 2.247846 0.012
|
| 105 |
+
O O61 1 0.35090020 0.60542546 0.18275230 1 -0.566405 -0.010913 2.034909 -0.014 -0.507619 -0.006325 2.240886 -0.008 -0.532035 -0.003579 2.230396 -0.005 -0.288454 -0.490566 -0.009042 2.247792 -0.012
|
| 106 |
+
O O62 1 0.57555281 0.27842679 0.17794567 1 -0.859235 -0.001632 1.856558 -0.001 -0.819255 -0.001046 2.033498 0.0 -0.840766 -0.001283 1.995883 -0.001 -0.619963 -0.803978 -0.000724 2.059739 0.0
|
| 107 |
+
O O63 1 0.42456621 0.72181349 0.82198103 1 -0.858881 0.00186 1.85608 0.001 -0.818453 0.001405 2.033794 0.001 -0.840039 0.001458 1.995928 0.001 -0.619492 -0.802952 0.001351 2.060258 0.001
|
| 108 |
+
O O64 1 0.50568539 0.21472907 0.46344266 1 -0.563916 0.027903 2.002471 0.022 -0.515673 0.035869 2.252534 0.028 -0.540777 0.03111 2.242023 0.024 -0.288123 -0.496969 0.040647 2.259003 0.033
|
| 109 |
+
O O65 1 0.49434003 0.78545223 0.53642567 1 -0.56369 0.028321 2.004102 0.022 -0.515556 0.036318 2.25411 0.029 -0.540695 0.031433 2.243601 0.024 -0.288288 -0.496759 0.041211 2.260566 0.033
|
| 110 |
+
O O66 1 0.60028588 0.01959903 0.37108927 1 -0.623621 0.032927 2.128419 0.022 -0.552482 0.039348 2.380407 0.026 -0.583709 0.034715 2.369004 0.022 -0.293277 -0.529321 0.043885 2.38736 0.03
|
| 111 |
+
O O67 1 0.39969078 0.98062691 0.62872843 1 -0.623763 0.03292 2.128115 0.022 -0.552286 0.039345 2.379634 0.026 -0.583588 0.034712 2.368395 0.022 -0.293059 -0.529031 0.043887 2.386488 0.03
|
| 112 |
+
O O68 1 0.05150318 0.29518533 0.60649544 1 -0.594911 0.02753 2.067534 0.017 -0.533981 0.034171 2.322499 0.021 -0.56175 0.030516 2.311773 0.018 -0.288283 -0.513271 0.037599 2.329203 0.024
|
| 113 |
+
O O69 1 0.94871975 0.70470351 0.39366137 1 -0.59437 0.029291 2.067196 0.019 -0.533826 0.035744 2.322279 0.023 -0.561552 0.031524 2.311586 0.019 -0.288536 -0.513305 0.039745 2.329054 0.026
|
| 114 |
+
O O70 1 0.77855668 0.47218927 0.50002025 1 -0.583895 0.026616 2.083757 0.018 -0.516218 0.03496 2.323671 0.025 -0.544304 0.030652 2.312293 0.021 -0.271446 -0.495948 0.039315 2.331121 0.029
|
| 115 |
+
O O71 1 0.22157306 0.52768527 0.50016905 1 -0.583401 0.02672 2.083261 0.018 -0.515895 0.035047 2.323302 0.025 -0.543956 0.030698 2.311855 0.021 -0.271339 -0.495708 0.039482 2.330874 0.029
|
| 116 |
+
O O72 1 0.60043871 0.29548749 0.65363265 1 -0.867956 0.036506 1.909186 0.023 -0.798761 0.044109 2.133981 0.027 -0.825702 0.03922 2.094684 0.023 -0.579696 -0.777969 0.048439 2.161126 0.031
|
| 117 |
+
O O73 1 0.39989064 0.70421241 0.34645184 1 -0.868373 0.037489 1.90865 0.024 -0.799077 0.045199 2.133491 0.028 -0.826021 0.040082 2.094174 0.023 -0.579779 -0.778333 0.049693 2.160744 0.031
|
| 118 |
+
O O74 1 0.34459381 0.18036002 0.79990196 1 -0.844685 0.030092 1.852502 0.019 -0.781257 0.039297 2.050678 0.025 -0.805943 0.035008 2.013405 0.022 -0.572879 -0.762176 0.042965 2.076589 0.028
|
| 119 |
+
O O75 1 0.65544000 0.81940033 0.20008035 1 -0.844873 0.030455 1.851826 0.019 -0.781793 0.039752 2.049721 0.025 -0.806368 0.035255 2.012563 0.022 -0.573097 -0.762969 0.04375 2.075668 0.029
|
qmof_database/relaxed_structures/qmof-3b8de98.cif
ADDED
|
@@ -0,0 +1,477 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_AlH11C18O7
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 17.13928700
|
| 5 |
+
_cell_length_b 20.25266531
|
| 6 |
+
_cell_length_c 20.25272918
|
| 7 |
+
_cell_angle_alpha 96.70321557
|
| 8 |
+
_cell_angle_beta 90.00045700
|
| 9 |
+
_cell_angle_gamma 89.99971098
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural AlH11C18O7
|
| 12 |
+
_chemical_formula_sum 'Al12 H132 C216 O84'
|
| 13 |
+
_cell_volume 6981.99454315
|
| 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 |
+
Al Al0 1 0.16355788 0.91644418 0.02726824 1 2.492357 0 0.395873 1.654886 0 2.575794 0
|
| 35 |
+
Al Al1 1 0.16355280 0.58355351 0.47273566 1 2.492405 0 0.39593 1.655144 0 2.575558 0
|
| 36 |
+
Al Al2 1 0.33644557 0.97273672 0.08355843 1 2.492374 0 0.395881 1.654966 0 2.575793 0
|
| 37 |
+
Al Al3 1 0.33644555 0.52726728 0.41644287 1 2.492147 0 0.395919 1.65495 0 2.57578 0
|
| 38 |
+
Al Al4 1 0.83644520 0.08355705 0.97273388 1 2.492271 0 0.395927 1.655111 0 2.575643 0
|
| 39 |
+
Al Al5 1 0.83644561 0.41644272 0.52726296 1 2.492301 0 0.395959 1.655201 0 2.57553 0
|
| 40 |
+
Al Al6 1 0.66355226 0.02726551 0.91644429 1 2.492205 0 0.395937 1.655045 0 2.575645 0
|
| 41 |
+
Al Al7 1 0.66355812 0.47273195 0.58355706 1 2.492341 0 0.395937 1.654997 0 2.575787 0
|
| 42 |
+
Al Al8 1 0.99999999 0.99999852 0.99999798 1 2.50476 0 0.39706 1.66034 0 2.568744 0
|
| 43 |
+
Al Al9 1 0.00000029 0.49999551 0.49999587 1 2.504969 0 0.397049 1.660323 0 2.568691 0
|
| 44 |
+
Al Al10 1 0.49999571 0.00000260 0.00000295 1 2.505003 0 0.397099 1.660315 0 2.568694 0
|
| 45 |
+
Al Al11 1 0.50000125 0.49999911 0.49999991 1 2.504792 0 0.397034 1.660444 0 2.568591 0
|
| 46 |
+
H H12 1 0.43515325 0.80317122 0.09106219 1 0.100383 0 0.114404 0.119966 0 0.986726 0
|
| 47 |
+
H H13 1 0.43514164 0.69682599 0.40894152 1 0.101045 0 0.11435 0.119882 0 0.986483 0
|
| 48 |
+
H H14 1 0.06484573 0.90894670 0.19683484 1 0.100667 0 0.114331 0.119945 0 0.986615 0
|
| 49 |
+
H H15 1 0.06485243 0.59106180 0.30317105 1 0.100402 0 0.114368 0.11997 0 0.986602 0
|
| 50 |
+
H H16 1 0.56485275 0.19683150 0.90893960 1 0.10049 0 0.114347 0.119919 0 0.986618 0
|
| 51 |
+
H H17 1 0.56484977 0.30317017 0.59105067 1 0.100582 0 0.114352 0.119957 0 0.986653 0
|
| 52 |
+
H H18 1 0.93514801 0.09105954 0.80317177 1 0.100486 0 0.114386 0.120013 0 0.986582 0
|
| 53 |
+
H H19 1 0.93516057 0.40893745 0.69683135 1 0.100365 0 0.114355 0.119867 0 0.986767 0
|
| 54 |
+
H H20 1 0.49890125 0.69104332 0.08573364 1 0.080491 0 0.109183 0.12448 0 0.989849 0
|
| 55 |
+
H H21 1 0.49888669 0.80895862 0.41426952 1 0.080869 0 0.109173 0.124404 0 0.989709 0
|
| 56 |
+
H H22 1 0.00110555 0.91426931 0.30896544 1 0.080594 0 0.109197 0.124478 0 0.98978 0
|
| 57 |
+
H H23 1 0.00110481 0.58573594 0.19104066 1 0.080413 0 0.109195 0.124504 0 0.989719 0
|
| 58 |
+
H H24 1 0.50111058 0.30896287 0.91426802 1 0.080714 0 0.10916 0.124486 0 0.989649 0
|
| 59 |
+
H H25 1 0.50110472 0.19104005 0.58572492 1 0.080684 0 0.109225 0.124437 0 0.989744 0
|
| 60 |
+
H H26 1 0.99889286 0.08573098 0.69104201 1 0.080728 0 0.109155 0.124401 0 0.989673 0
|
| 61 |
+
H H27 1 0.99890119 0.41426082 0.80896098 1 0.080187 0 0.109187 0.124486 0 0.989936 0
|
| 62 |
+
H H28 1 0.29163521 0.60115440 0.99371541 1 0.089183 0 0.098612 0.113898 0 1.04388 0
|
| 63 |
+
H H29 1 0.29161336 0.89884649 0.50627521 1 0.089426 0 0.098623 0.113898 0 1.04401 0
|
| 64 |
+
H H30 1 0.20838042 0.00628274 0.39884981 1 0.089233 0 0.098631 0.113855 0 1.043952 0
|
| 65 |
+
H H31 1 0.20837407 0.49372448 0.10115168 1 0.089176 0 0.098618 0.113892 0 1.043987 0
|
| 66 |
+
H H32 1 0.70838362 0.39884671 0.00627436 1 0.089348 0 0.098579 0.113858 0 1.043962 0
|
| 67 |
+
H H33 1 0.70838097 0.10115316 0.49371785 1 0.089286 0 0.098618 0.113833 0 1.044034 0
|
| 68 |
+
H H34 1 0.79162207 0.99371950 0.60115440 1 0.089245 0 0.098615 0.113867 0 1.044025 0
|
| 69 |
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H H35 1 0.79163484 0.50627521 0.89884583 1 0.089265 0 0.098636 0.113941 0 1.043847 0
|
| 70 |
+
H H36 1 0.23077822 0.71323532 0.99648557 1 0.091371 0 0.109401 0.113623 0 0.994569 0
|
| 71 |
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H H37 1 0.23076167 0.78676430 0.50350450 1 0.091554 0 0.109356 0.113624 0 0.994338 0
|
| 72 |
+
H H38 1 0.26922783 0.00351417 0.28676442 1 0.091247 0 0.109399 0.11362 0 0.994499 0
|
| 73 |
+
H H39 1 0.26922951 0.49649082 0.21323378 1 0.091538 0 0.109389 0.113674 0 0.994448 0
|
| 74 |
+
H H40 1 0.76923420 0.28676433 0.00350650 1 0.091636 0 0.10934 0.113601 0 0.99436 0
|
| 75 |
+
H H41 1 0.76922974 0.21323731 0.49648532 1 0.091433 0 0.109396 0.113578 0 0.994481 0
|
| 76 |
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H H42 1 0.73076942 0.99648953 0.71323648 1 0.091163 0 0.109402 0.113607 0 0.994429 0
|
| 77 |
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H H43 1 0.73077998 0.50350738 0.78676308 1 0.091411 0 0.109406 0.113634 0 0.994511 0
|
| 78 |
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H H44 1 0.56406946 0.44061104 0.75405536 1 0.07018 0 0.112994 0.118541 0 0.989676 0
|
| 79 |
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H H45 1 0.56406822 0.05939175 0.74594786 1 0.070047 0 0.113005 0.118505 0 0.989593 0
|
| 80 |
+
H H46 1 0.93592824 0.24594009 0.55939019 1 0.070109 0 0.113029 0.118592 0 0.989569 0
|
| 81 |
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H H47 1 0.93593759 0.25405583 0.94060542 1 0.070178 0 0.113023 0.118545 0 0.989586 0
|
| 82 |
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H H48 1 0.43593362 0.55939968 0.24595222 1 0.070137 0 0.113025 0.11856 0 0.989664 0
|
| 83 |
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H H49 1 0.43592902 0.94061448 0.25405825 1 0.070171 0 0.113002 0.118534 0 0.989534 0
|
| 84 |
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H H50 1 0.06407134 0.75405161 0.44060203 1 0.069966 0 0.113001 0.118502 0 0.98963 0
|
| 85 |
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H H51 1 0.06406957 0.74594791 0.05939944 1 0.070036 0 0.113035 0.11861 0 0.989685 0
|
| 86 |
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H H52 1 0.49060021 0.41802896 0.85638119 1 0.086479 0 0.103821 0.117454 0 1.044953 0
|
| 87 |
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H H53 1 0.49059729 0.08196360 0.64361403 1 0.086908 0 0.103826 0.117505 0 1.044946 0
|
| 88 |
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H H54 1 0.00940352 0.14361261 0.58196761 1 0.08644 0 0.103848 0.117532 0 1.044909 0
|
| 89 |
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H H55 1 0.00941206 0.35638871 0.91803618 1 0.086559 0 0.103853 0.117505 0 1.044902 0
|
| 90 |
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H H56 1 0.50940170 0.58197475 0.14361971 1 0.086471 0 0.103817 0.117473 0 1.044864 0
|
| 91 |
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H H57 1 0.50940579 0.91803762 0.35638710 1 0.086929 0 0.103823 0.117483 0 1.044979 0
|
| 92 |
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H H58 1 0.99059664 0.85638312 0.41803096 1 0.086545 0 0.103834 0.117478 0 1.044933 0
|
| 93 |
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H H59 1 0.99059919 0.64361752 0.08196944 1 0.086428 0 0.103826 0.117456 0 1.044957 0
|
| 94 |
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H H60 1 0.27480244 0.45998414 0.76023860 1 0.035406 0 0.10632 0.120941 0 1.006497 0
|
| 95 |
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H H61 1 0.27479951 0.04001018 0.73975585 1 0.035351 0 0.106256 0.120882 0 1.006573 0
|
| 96 |
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H H62 1 0.22519731 0.23976290 0.54001472 1 0.035351 0 0.106338 0.121012 0 1.006545 0
|
| 97 |
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H H63 1 0.22520390 0.26023614 0.95998731 1 0.03522 0 0.106314 0.120917 0 1.006518 0
|
| 98 |
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H H64 1 0.72520064 0.54001309 0.23976062 1 0.035362 0 0.106303 0.120929 0 1.006522 0
|
| 99 |
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H H65 1 0.72519657 0.95999099 0.26024034 1 0.03535 0 0.106294 0.120924 0 1.006608 0
|
| 100 |
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H H66 1 0.77480285 0.76023839 0.45999284 1 0.035418 0 0.106285 0.120888 0 1.006542 0
|
| 101 |
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H H67 1 0.77480502 0.73975813 0.04001406 1 0.035499 0 0.106311 0.120905 0 1.006551 0
|
| 102 |
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H H68 1 0.34891000 0.48235302 0.65865483 1 0.061675 0 0.108563 0.111265 0 0.994561 0
|
| 103 |
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H H69 1 0.34890174 0.01764950 0.84134198 1 0.061725 0 0.108549 0.111185 0 0.994536 0
|
| 104 |
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H H70 1 0.15108589 0.34134284 0.51764625 1 0.061829 0 0.108464 0.111141 0 0.994351 0
|
| 105 |
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H H71 1 0.15109620 0.15865041 0.98234627 1 0.061662 0 0.108619 0.111297 0 0.99452 0
|
| 106 |
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H H72 1 0.65109658 0.51764669 0.34134367 1 0.061718 0 0.108559 0.111256 0 0.994617 0
|
| 107 |
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H H73 1 0.65108792 0.98235669 0.15865968 1 0.061756 0 0.108459 0.111083 0 0.994441 0
|
| 108 |
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H H74 1 0.84890902 0.65865438 0.48235198 1 0.061695 0 0.108561 0.111216 0 0.994524 0
|
| 109 |
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H H75 1 0.84890746 0.84134381 0.01765016 1 0.061797 0 0.108549 0.111265 0 0.994565 0
|
| 110 |
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H H76 1 0.48666797 0.20361354 0.02877254 1 0.099266 0 0.106913 0.110029 0 1.013999 0
|
| 111 |
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H H77 1 0.48668494 0.29638172 0.47122510 1 0.098929 0 0.10696 0.110223 0 1.013987 0
|
| 112 |
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H H78 1 0.01331472 0.97123123 0.79638548 1 0.098799 0 0.106978 0.110282 0 1.013912 0
|
| 113 |
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H H79 1 0.01331210 0.52877723 0.70361642 1 0.09892 0 0.106971 0.110218 0 1.013946 0
|
| 114 |
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H H80 1 0.51331119 0.79638165 0.97122153 1 0.098877 0 0.106955 0.110154 0 1.014005 0
|
| 115 |
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H H81 1 0.51331522 0.70361101 0.52877118 1 0.098839 0 0.107006 0.110273 0 1.013888 0
|
| 116 |
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H H82 1 0.98668894 0.02877047 0.20361372 1 0.098694 0 0.10696 0.110209 0 1.013943 0
|
| 117 |
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H H83 1 0.98667231 0.47122253 0.29638752 1 0.099222 0 0.106935 0.110127 0 1.013998 0
|
| 118 |
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H H84 1 0.45762795 0.32503671 0.04049311 1 0.090374 0 0.102768 0.117222 0 1.026594 0
|
| 119 |
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H H85 1 0.45763153 0.17495817 0.45950577 1 0.090249 0 0.102708 0.117193 0 1.026582 0
|
| 120 |
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H H86 1 0.04236732 0.95950893 0.67496366 1 0.090241 0 0.102739 0.117243 0 1.02663 0
|
| 121 |
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H H87 1 0.04235993 0.54049943 0.82503842 1 0.090143 0 0.102675 0.117136 0 1.02665 0
|
| 122 |
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H H88 1 0.54235705 0.67495746 0.95949789 1 0.090071 0 0.102665 0.117192 0 1.026568 0
|
| 123 |
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H H89 1 0.54236046 0.82503710 0.54049571 1 0.09024 0 0.102732 0.117227 0 1.026594 0
|
| 124 |
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H H90 1 0.95763926 0.04048880 0.32503611 1 0.090223 0 0.102699 0.117202 0 1.026618 0
|
| 125 |
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H H91 1 0.95763439 0.45950380 0.17496490 1 0.090249 0 0.102722 0.117195 0 1.026626 0
|
| 126 |
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H H92 1 0.23435313 0.28816349 0.12685706 1 0.104522 0 0.112087 0.127817 0 0.981426 0
|
| 127 |
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H H93 1 0.23435802 0.21184859 0.37314167 1 0.104632 0 0.112167 0.127882 0 0.981505 0
|
| 128 |
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H H94 1 0.26563491 0.87314355 0.71184976 1 0.104818 0 0.11224 0.128005 0 0.981435 0
|
| 129 |
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H H95 1 0.26563600 0.62686008 0.78815677 1 0.104713 0 0.112169 0.127885 0 0.981516 0
|
| 130 |
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H H96 1 0.76563420 0.71184414 0.87313884 1 0.104485 0 0.112186 0.127922 0 0.981477 0
|
| 131 |
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H H97 1 0.76563456 0.78815559 0.62685682 1 0.104735 0 0.112214 0.127952 0 0.981496 0
|
| 132 |
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H H98 1 0.73436934 0.12685817 0.28815142 1 0.104875 0 0.112247 0.128035 0 0.981389 0
|
| 133 |
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H H99 1 0.73435833 0.37313608 0.21183443 1 0.104599 0 0.112117 0.127825 0 0.98148 0
|
| 134 |
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H H100 1 0.26488913 0.16589557 0.11584403 1 0.103553 0 0.111358 0.11524 0 0.988677 0
|
| 135 |
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H H101 1 0.26490740 0.33411291 0.38415402 1 0.103086 0 0.111318 0.115142 0 0.988828 0
|
| 136 |
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H H102 1 0.23509043 0.88415751 0.83411421 1 0.103154 0 0.111311 0.115127 0 0.988842 0
|
| 137 |
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H H103 1 0.23509685 0.61584423 0.66589143 1 0.103014 0 0.111305 0.115096 0 0.988726 0
|
| 138 |
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H H104 1 0.73509177 0.83411412 0.88415949 1 0.103174 0 0.111329 0.115168 0 0.988841 0
|
| 139 |
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H H105 1 0.73509568 0.66588774 0.61583965 1 0.103167 0 0.111327 0.115143 0 0.988786 0
|
| 140 |
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H H106 1 0.76491557 0.11584568 0.16588467 1 0.103309 0 0.111341 0.115181 0 0.988804 0
|
| 141 |
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H H107 1 0.76489223 0.38414949 0.33410495 1 0.103503 0 0.111354 0.11515 0 0.988772 0
|
| 142 |
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H H108 1 0.40596417 0.53630810 0.91350233 1 0.101856 0 0.115599 0.149902 0 0.983636 0
|
| 143 |
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H H109 1 0.40595611 0.96368393 0.58648761 1 0.10193 0 0.115587 0.149968 0 0.983545 0
|
| 144 |
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H H110 1 0.09404143 0.08649129 0.46368830 1 0.101919 0 0.115599 0.149862 0 0.983641 0
|
| 145 |
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H H111 1 0.09403961 0.41351343 0.03631906 1 0.101891 0 0.115592 0.149937 0 0.983561 0
|
| 146 |
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H H112 1 0.59404474 0.46369055 0.08648964 1 0.101896 0 0.115548 0.149813 0 0.983692 0
|
| 147 |
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H H113 1 0.59403880 0.03631278 0.41350958 1 0.101866 0 0.11561 0.149924 0 0.983612 0
|
| 148 |
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H H114 1 0.90596224 0.91350794 0.53631261 1 0.101996 0 0.115588 0.149947 0 0.983584 0
|
| 149 |
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H H115 1 0.90596055 0.58649086 0.96369079 1 0.102056 0 0.115623 0.149957 0 0.983632 0
|
| 150 |
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H H116 1 0.39314554 0.49605393 0.11815818 1 0.082132 0 0.116626 0.15165 0 0.990118 0
|
| 151 |
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H H117 1 0.39313658 0.00394407 0.38183171 1 0.082004 0 0.116597 0.151564 0 0.990144 0
|
| 152 |
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H H118 1 0.10685951 0.88183329 0.50394709 1 0.08199 0 0.116603 0.151602 0 0.990117 0
|
| 153 |
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H H119 1 0.10685736 0.61816836 0.99605225 1 0.081866 0 0.116574 0.151491 0 0.990229 0
|
| 154 |
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H H120 1 0.60687096 0.50394473 0.88183527 1 0.082128 0 0.116707 0.151714 0 0.990029 0
|
| 155 |
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H H121 1 0.60685833 0.99605264 0.61816499 1 0.082019 0 0.11663 0.151635 0 0.99012 0
|
| 156 |
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H H122 1 0.89314007 0.11816549 0.49605823 1 0.081968 0 0.116632 0.151592 0 0.990152 0
|
| 157 |
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H H123 1 0.89313930 0.38183330 0.00394251 1 0.081912 0 0.116612 0.151531 0 0.990121 0
|
| 158 |
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H H124 1 0.30997904 0.35034496 0.96052041 1 0.103995 0 0.113564 0.14333 0 1.011944 0
|
| 159 |
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H H125 1 0.30997065 0.14964923 0.53947475 1 0.10404 0 0.11358 0.14328 0 1.011986 0
|
| 160 |
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H H126 1 0.19002427 0.03947802 0.64965559 1 0.103962 0 0.113554 0.143274 0 1.011959 0
|
| 161 |
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H H127 1 0.19002804 0.46051923 0.85035391 1 0.104179 0 0.113573 0.143297 0 1.011979 0
|
| 162 |
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H H128 1 0.69002404 0.64965922 0.03947857 1 0.103866 0 0.113581 0.143321 0 1.011951 0
|
| 163 |
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H H129 1 0.69002368 0.85034597 0.46052030 1 0.103983 0 0.113579 0.143334 0 1.011904 0
|
| 164 |
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H H130 1 0.80997590 0.96052373 0.35034856 1 0.104082 0 0.113606 0.143344 0 1.01201 0
|
| 165 |
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H H131 1 0.80998437 0.53947909 0.14965580 1 0.103894 0 0.113546 0.143341 0 1.011988 0
|
| 166 |
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H H132 1 0.24999582 0.00448059 0.99552805 1 0.605747 0 0.351871 0.428687 0 0.856163 0
|
| 167 |
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H H133 1 0.25000372 0.49552338 0.50447961 1 0.605579 0 0.351852 0.428697 0 0.856168 0
|
| 168 |
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H H134 1 0.75000434 0.99552466 0.00447944 1 0.605624 0 0.35182 0.428576 0 0.856301 0
|
| 169 |
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H H135 1 0.74999586 0.50447488 0.49552318 1 0.605664 0 0.351826 0.428554 0 0.856317 0
|
| 170 |
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H H136 1 0.11202592 0.02617618 0.07143103 1 0.599483 0 0.355492 0.433703 0 0.847588 0
|
| 171 |
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H H137 1 0.11203678 0.47381755 0.42857626 1 0.599539 0 0.355425 0.433728 0 0.847615 0
|
| 172 |
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H H138 1 0.38796604 0.92857787 0.97382161 1 0.599637 0 0.355438 0.433669 0 0.847674 0
|
| 173 |
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H H139 1 0.38796966 0.57142474 0.52617724 1 0.599634 0 0.35548 0.433656 0 0.847695 0
|
| 174 |
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H H140 1 0.88796432 0.97381968 0.92858039 1 0.59965 0 0.355372 0.433598 0 0.847679 0
|
| 175 |
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H H141 1 0.88796980 0.52617864 0.57141742 1 0.59973 0 0.355461 0.433695 0 0.847636 0
|
| 176 |
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H H142 1 0.61203237 0.07141889 0.02618102 1 0.599653 0 0.355378 0.433537 0 0.847813 0
|
| 177 |
+
H H143 1 0.61203284 0.42857350 0.47382406 1 0.599524 0 0.355445 0.433641 0 0.847713 0
|
| 178 |
+
C C144 1 0.29338219 0.83196445 0.04785654 1 1.573226 0 0.261737 0.629477 0 4.119055 0
|
| 179 |
+
C C145 1 0.29337583 0.66803422 0.45214291 1 1.573027 0 0.261741 0.629473 0 4.118952 0
|
| 180 |
+
C C146 1 0.20661858 0.95214820 0.16804074 1 1.572749 0 0.261724 0.629469 0 4.119135 0
|
| 181 |
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C C147 1 0.20662638 0.54785281 0.33196283 1 1.573124 0 0.261812 0.62955 0 4.119022 0
|
| 182 |
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C C148 1 0.70662264 0.16803630 0.95214701 1 1.57313 0 0.261628 0.629206 0 4.119099 0
|
| 183 |
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C C149 1 0.70662375 0.33196051 0.54785506 1 1.573001 0 0.261775 0.629519 0 4.119086 0
|
| 184 |
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C C150 1 0.79337342 0.04785454 0.83196401 1 1.57299 0 0.261759 0.629526 0 4.11895 0
|
| 185 |
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C C151 1 0.79338837 0.45214889 0.66803638 1 1.572929 0 0.261665 0.629246 0 4.119502 0
|
| 186 |
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C C152 1 0.32919716 0.76488939 0.04398664 1 -0.073826 0 -0.02832 -0.079387 0 4.007015 0
|
| 187 |
+
C C153 1 0.32918460 0.73511313 0.45601347 1 -0.074221 0 -0.028195 -0.079419 0 4.007254 0
|
| 188 |
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C C154 1 0.17080701 0.95601912 0.23511380 1 -0.07394 0 -0.028284 -0.079472 0 4.007193 0
|
| 189 |
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C C155 1 0.17080954 0.54398746 0.26488667 1 -0.074107 0 -0.028251 -0.079318 0 4.006988 0
|
| 190 |
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C C156 1 0.67081117 0.23511383 0.95601619 1 -0.07429 0 -0.028216 -0.079241 0 4.006932 0
|
| 191 |
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C C157 1 0.67081031 0.26488903 0.54398282 1 -0.074165 0 -0.028304 -0.079457 0 4.007254 0
|
| 192 |
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C C158 1 0.82919024 0.04398312 0.76488991 1 -0.074407 0 -0.028245 -0.079398 0 4.007243 0
|
| 193 |
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C C159 1 0.82919763 0.45601225 0.73511183 1 -0.073912 0 -0.028296 -0.07932 0 4.006666 0
|
| 194 |
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C C160 1 0.40484572 0.75857667 0.06930751 1 -0.021757 0 -0.075949 -0.059488 0 3.984034 0
|
| 195 |
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C C161 1 0.40483113 0.74142063 0.43069353 1 -0.022262 0 -0.076088 -0.059576 0 3.984245 0
|
| 196 |
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C C162 1 0.09515636 0.93069781 0.24142737 1 -0.022331 0 -0.075907 -0.059452 0 3.984062 0
|
| 197 |
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C C163 1 0.09516218 0.56931056 0.25857623 1 -0.021702 0 -0.076037 -0.059675 0 3.984123 0
|
| 198 |
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C C164 1 0.59516203 0.24142502 0.93069120 1 -0.021732 0 -0.076001 -0.059548 0 3.983993 0
|
| 199 |
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C C165 1 0.59516144 0.25857558 0.56930212 1 -0.021744 0 -0.075946 -0.059564 0 3.984238 0
|
| 200 |
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C C166 1 0.90483739 0.06930345 0.75857771 1 -0.021796 0 -0.076115 -0.059793 0 3.984378 0
|
| 201 |
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C C167 1 0.90484907 0.43068767 0.74142359 1 -0.022542 0 -0.07585 -0.059331 0 3.983682 0
|
| 202 |
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C C168 1 0.44011807 0.69676144 0.06667061 1 0.026081 0 -0.103227 -0.207411 0 4.00987 0
|
| 203 |
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C C169 1 0.44010606 0.80323578 0.43333609 1 0.026115 0 -0.103266 -0.207373 0 4.009729 0
|
| 204 |
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C C170 1 0.05988621 0.93333464 0.30324189 1 0.02664 0 -0.103388 -0.20756 0 4.00985 0
|
| 205 |
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C C171 1 0.05988797 0.56667336 0.19676144 1 0.026272 0 -0.1033 -0.207376 0 4.009541 0
|
| 206 |
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C C172 1 0.55989201 0.30324028 0.93333057 1 0.026571 0 -0.103304 -0.207562 0 4.009615 0
|
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O O423 1 0.06086362 0.53943692 0.08115893 1 -1.100711 0 -0.15326 -0.225386 0 2.58395 0
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| 462 |
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| 465 |
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O O431 1 0.16533043 0.36588757 0.92009918 1 -1.098113 0 -0.149839 -0.211006 0 2.565145 0
|
| 466 |
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|
| 467 |
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O O433 1 0.66532772 0.92009524 0.36588605 1 -1.098198 0 -0.149875 -0.211146 0 2.565247 0
|
| 468 |
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O O434 1 0.83467648 0.86588402 0.42009264 1 -1.097996 0 -0.149777 -0.211101 0 2.565062 0
|
| 469 |
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|
| 470 |
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O O436 1 0.32603388 0.37998070 0.09301159 1 -1.097323 0 -0.155291 -0.217218 0 2.524887 0
|
| 471 |
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|
| 472 |
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|
| 473 |
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O O439 1 0.17396586 0.59301242 0.87997441 1 -1.096971 0 -0.155286 -0.217065 0 2.524851 0
|
| 474 |
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O O440 1 0.67396570 0.62002497 0.90698755 1 -1.097022 0 -0.155255 -0.217022 0 2.52492 0
|
| 475 |
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O O441 1 0.67396287 0.87997260 0.59300726 1 -1.097042 0 -0.155401 -0.217135 0 2.524492 0
|
| 476 |
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O O442 1 0.82603763 0.09300920 0.37997102 1 -1.09706 0 -0.155332 -0.217094 0 2.524665 0
|
| 477 |
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O O443 1 0.82603605 0.40698525 0.12001893 1 -1.097421 0 -0.155233 -0.21713 0 2.524917 0
|
qmof_database/relaxed_structures/qmof-3c23f8c.cif
ADDED
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_NiH13C19S2(NO)4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.08930836
|
| 5 |
+
_cell_length_b 11.05554486
|
| 6 |
+
_cell_length_c 12.99133354
|
| 7 |
+
_cell_angle_alpha 85.65124432
|
| 8 |
+
_cell_angle_beta 77.67118301
|
| 9 |
+
_cell_angle_gamma 79.94770903
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural NiH13C19S2(NO)4
|
| 12 |
+
_chemical_formula_sum 'Ni2 H26 C38 S4 N8 O8'
|
| 13 |
+
_cell_volume 978.67188210
|
| 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 |
+
Ni Ni0 1 0.00000097 0.99999669 0.00000077 1 0.600724 0.569572 1.621488 2.920146 1.342
|
| 33 |
+
Ni Ni1 1 0.00000023 0.49999798 0.99999964 1 0.60219 0.573573 -1.627956 2.907188 -1.351
|
| 34 |
+
H H2 1 0.17103393 0.03127078 0.76310468 1 0.111888 0.083283 0.0008 1.036727 0.001
|
| 35 |
+
H H3 1 0.82896366 0.96871243 0.23689388 1 0.111852 0.083242 0.0008 1.036694 0.001
|
| 36 |
+
H H4 1 0.03355748 0.08409880 0.59936722 1 0.114834 0.131543 0.000483 1.004943 0.001
|
| 37 |
+
H H5 1 0.96644398 0.91589178 0.40063345 1 0.114854 0.13157 0.000483 1.00495 0.001
|
| 38 |
+
H H6 1 0.47690518 0.01440357 0.78336893 1 0.105573 0.117855 0.0004 1.03591 0.001
|
| 39 |
+
H H7 1 0.52309080 0.98560276 0.21663730 1 0.105568 0.117894 0.0004 1.035881 0.001
|
| 40 |
+
H H8 1 0.63783765 0.96109176 0.93717817 1 0.108821 0.085484 0.000973 1.042506 0.001
|
| 41 |
+
H H9 1 0.36215826 0.03890905 0.06282772 1 0.108832 0.085502 0.000974 1.042609 0.001
|
| 42 |
+
H H10 1 0.86069866 0.35353294 0.21072417 1 0.114758 0.08832 -0.000837 1.023112 -0.001
|
| 43 |
+
H H11 1 0.13930295 0.64646869 0.78927719 1 0.114743 0.088324 -0.000837 1.023077 -0.001
|
| 44 |
+
H H12 1 0.01070050 0.24632421 0.35779276 1 0.114908 0.131677 -0.000488 0.997166 -0.001
|
| 45 |
+
H H13 1 0.98929849 0.75368205 0.64221008 1 0.114917 0.13176 -0.000488 0.997108 -0.001
|
| 46 |
+
H H14 1 0.54595364 0.37694156 0.20778103 1 0.110041 0.12017 -0.000306 1.02101 0.0
|
| 47 |
+
H H15 1 0.45405379 0.62306002 0.79221894 1 0.110028 0.120136 -0.000306 1.021074 0.0
|
| 48 |
+
H H16 1 0.37602912 0.47697497 0.06674343 1 0.113125 0.088196 -0.000811 1.035212 -0.001
|
| 49 |
+
H H17 1 0.62397222 0.52302204 0.93325678 1 0.113104 0.088179 -0.000811 1.035167 -0.001
|
| 50 |
+
H H18 1 0.40114129 0.13090442 0.54074988 1 0.302981 0.353616 1e-06 0.990286 0.0
|
| 51 |
+
H H19 1 0.59885618 0.86909633 0.45925277 1 0.30298 0.353548 1e-06 0.990386 0.0
|
| 52 |
+
H H20 1 0.64420756 0.19259107 0.41862467 1 0.304626 0.354401 -3e-06 0.989643 0.0
|
| 53 |
+
H H21 1 0.35579261 0.80741056 0.58137685 1 0.30462 0.354431 -3e-06 0.989637 0.0
|
| 54 |
+
H H22 1 0.84882394 0.52566899 0.43842297 1 0.097452 0.103649 2e-06 1.040697 0.0
|
| 55 |
+
H H23 1 0.15118316 0.47433517 0.56156760 1 0.097433 0.103457 2e-06 1.040959 0.0
|
| 56 |
+
H H24 1 0.60563913 0.61331590 0.33041058 1 0.088733 0.093759 -0.000691 1.063095 0.0
|
| 57 |
+
H H25 1 0.39437199 0.38669000 0.66957559 1 0.088728 0.09373 -0.000691 1.063092 0.0
|
| 58 |
+
H H26 1 0.99005377 0.33094229 0.73425398 1 0.132996 0.22039 5.5e-05 1.006956 0.0
|
| 59 |
+
H H27 1 0.00993813 0.66907505 0.26575033 1 0.132986 0.220433 5.5e-05 1.006786 0.0
|
| 60 |
+
C C28 1 0.20445347 0.22784524 0.91443983 1 0.158024 0.274427 0.002339 4.238933 0.013
|
| 61 |
+
C C29 1 0.79553917 0.77215184 0.08556207 1 0.158147 0.274557 0.00234 4.238901 0.013
|
| 62 |
+
C C30 1 0.77441122 0.28069545 0.03535330 1 0.160206 0.27006 -0.002673 4.254752 -0.013
|
| 63 |
+
C C31 1 0.22558832 0.71929699 0.96464821 1 0.160271 0.270164 -0.002674 4.254717 -0.013
|
| 64 |
+
C C32 1 0.01823537 0.02820610 0.76373170 1 0.049705 0.093334 -0.001006 3.911025 -0.002
|
| 65 |
+
C C33 1 0.98176201 0.97178358 0.23626871 1 0.049548 0.093159 -0.001006 3.911138 -0.002
|
| 66 |
+
C C34 1 0.94199237 0.05760461 0.67315071 1 -0.06838 -0.117928 0.003378 3.905462 0.004
|
| 67 |
+
C C35 1 0.05800703 0.94238872 0.32684843 1 -0.068335 -0.117842 0.003378 3.905394 0.004
|
| 68 |
+
C C36 1 0.74289968 0.05597651 0.67980861 1 -1e-05 -0.010588 -0.003076 3.977981 -0.003
|
| 69 |
+
C C37 1 0.25709779 0.94402424 0.32019403 1 -0.000122 -0.010751 -0.003076 3.978111 -0.003
|
| 70 |
+
C C38 1 0.63121312 0.01893247 0.77518206 1 -0.077297 -0.127848 0.002757 3.930724 0.004
|
| 71 |
+
C C39 1 0.36878526 0.98107015 0.22482265 1 -0.077197 -0.127744 0.002758 3.930702 0.004
|
| 72 |
+
C C40 1 0.71948799 0.99039905 0.86142968 1 0.045388 0.091933 -0.001437 3.934273 -0.003
|
| 73 |
+
C C41 1 0.28050992 0.00959986 0.13857306 1 0.045348 0.091864 -0.001438 3.934519 -0.003
|
| 74 |
+
C C42 1 0.65084690 0.09713823 0.58797081 1 0.246738 0.592822 -0.000359 4.090517 0.0
|
| 75 |
+
C C43 1 0.34915622 0.90286336 0.41202886 1 0.246855 0.592955 -0.000359 4.090347 0.0
|
| 76 |
+
C C44 1 0.01269915 0.35597499 0.21254579 1 0.050544 0.095197 0.002301 3.904881 0.003
|
| 77 |
+
C C45 1 0.98730263 0.64402575 0.78745716 1 0.050521 0.095143 0.002302 3.904837 0.003
|
| 78 |
+
C C46 1 0.09609077 0.29620864 0.29419836 1 -0.069392 -0.123488 -0.003668 3.906542 -0.005
|
| 79 |
+
C C47 1 0.90391011 0.70379578 0.70580441 1 -0.069391 -0.123516 -0.003668 3.906548 -0.005
|
| 80 |
+
C C48 1 0.29262950 0.30113582 0.29240919 1 -0.001446 -0.015924 0.004523 3.988468 0.005
|
| 81 |
+
C C49 1 0.70736974 0.69886951 0.70759292 1 -0.001446 -0.015924 0.004523 3.988379 0.005
|
| 82 |
+
C C50 1 0.39492953 0.36810744 0.21053067 1 -0.072489 -0.121994 -0.002239 3.951362 -0.004
|
| 83 |
+
C C51 1 0.60507503 0.63189414 0.78946884 1 -0.072498 -0.12205 -0.002238 3.951467 -0.004
|
| 84 |
+
C C52 1 0.30080575 0.42440471 0.13201971 1 0.051821 0.094544 0.002946 3.926924 0.004
|
| 85 |
+
C C53 1 0.69919353 0.57559504 0.86797897 1 0.051869 0.094637 0.002946 3.926844 0.004
|
| 86 |
+
C C54 1 0.39179497 0.23597259 0.37533597 1 0.246051 0.587501 0.000582 4.098378 0.0
|
| 87 |
+
C C55 1 0.60821289 0.76403352 0.62466054 1 0.246123 0.587585 0.000582 4.098259 0.0
|
| 88 |
+
C C56 1 0.69625835 0.51415844 0.46529339 1 -0.088118 -0.120657 4.6e-05 3.949967 0.0
|
| 89 |
+
C C57 1 0.30374767 0.48584474 0.53469353 1 -0.08801 -0.120264 4.6e-05 3.949766 0.0
|
| 90 |
+
C C58 1 0.63901075 0.44904946 0.56137191 1 -0.004915 0.114184 6e-06 4.094814 0.0
|
| 91 |
+
C C59 1 0.36099529 0.55095371 0.43861424 1 -0.004989 0.114152 6e-06 4.094732 0.0
|
| 92 |
+
C C60 1 0.55950042 0.56432744 0.40514068 1 -0.089653 -0.120964 -0.000361 3.95013 0.0
|
| 93 |
+
C C61 1 0.44050339 0.43567855 0.59484857 1 -0.089548 -0.120858 -0.000361 3.949812 0.0
|
| 94 |
+
C C62 1 0.77678700 0.40026101 0.62506337 1 -0.043046 -0.004111 -0.000133 4.137437 0.0
|
| 95 |
+
C C63 1 0.22321930 0.59974597 0.37493016 1 -0.043081 -0.004319 -0.000133 4.13747 0.0
|
| 96 |
+
C C64 1 0.89075113 0.36153210 0.68232314 1 -0.13171 -0.288468 -0.000105 3.723039 0.0
|
| 97 |
+
C C65 1 0.10925004 0.63848328 0.31767647 1 -0.131662 -0.288378 -0.000104 3.722824 0.0
|
| 98 |
+
S S66 1 0.26477439 0.36316805 0.88160729 1 -0.104787 -0.250252 -0.059166 2.544164 -0.066
|
| 99 |
+
S S67 1 0.73521848 0.63682891 0.11838844 1 -0.104807 -0.250288 -0.059164 2.54421 -0.066
|
| 100 |
+
S S68 1 0.70395576 0.14797890 0.06256508 1 -0.10055 -0.253229 0.056724 2.702057 0.064
|
| 101 |
+
S S69 1 0.29604344 0.85201452 0.93743947 1 -0.100544 -0.253253 0.056728 2.702026 0.064
|
| 102 |
+
N N70 1 0.16082853 0.12937004 0.93823346 1 -0.385063 -0.444988 0.012034 3.351901 0.015
|
| 103 |
+
N N71 1 0.83916578 0.87062611 0.06176833 1 -0.385162 -0.445105 0.012033 3.351884 0.015
|
| 104 |
+
N N72 1 0.82194200 0.37892875 0.01888361 1 -0.394024 -0.453314 -0.009869 3.392188 -0.011
|
| 105 |
+
N N73 1 0.17805759 0.62106367 0.98111636 1 -0.394108 -0.453395 -0.009868 3.392215 -0.011
|
| 106 |
+
N N74 1 0.90799559 0.99845266 0.85704561 1 -0.311859 -0.193686 0.047428 3.579184 0.068
|
| 107 |
+
N N75 1 0.09200849 0.00153886 0.14295626 1 -0.311767 -0.193572 0.04743 3.579343 0.068
|
| 108 |
+
N N76 1 0.11339944 0.41790512 0.13191536 1 -0.30708 -0.194151 -0.04756 3.562241 -0.069
|
| 109 |
+
N N77 1 0.88660306 0.58209283 0.86808619 1 -0.307082 -0.194169 -0.047563 3.562248 -0.069
|
| 110 |
+
O O78 1 0.74856694 0.13078740 0.50227094 1 -0.272008 -0.485496 -0.000488 2.223224 -0.001
|
| 111 |
+
O O79 1 0.25142769 0.86921253 0.49773669 1 -0.272103 -0.485597 -0.000488 2.222893 -0.001
|
| 112 |
+
O O80 1 0.46053366 0.09691401 0.60624721 1 -0.318097 -0.469434 -0.000234 2.322508 0.0
|
| 113 |
+
O O81 1 0.53946258 0.90308582 0.39375563 1 -0.318049 -0.469361 -0.000234 2.322679 0.0
|
| 114 |
+
O O82 1 0.58041309 0.23967634 0.35870730 1 -0.312086 -0.464393 0.000231 2.346766 0.0
|
| 115 |
+
O O83 1 0.41959147 0.76032524 0.64129222 1 -0.312149 -0.464506 0.00023 2.346573 0.0
|
| 116 |
+
O O84 1 0.29987814 0.18169457 0.45284990 1 -0.27871 -0.497102 0.000731 2.229657 0.001
|
| 117 |
+
O O85 1 0.70012344 0.81830707 0.54715224 1 -0.278688 -0.497007 0.000731 2.229821 0.001
|
qmof_database/relaxed_structures/qmof-3fcd371.cif
ADDED
|
@@ -0,0 +1,267 @@
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| 1 |
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# generated using pymatgen
|
| 2 |
+
data_NiH13C17(NO3)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 16.40719516
|
| 5 |
+
_cell_length_b 16.40572416
|
| 6 |
+
_cell_length_c 17.52602100
|
| 7 |
+
_cell_angle_alpha 90.01325291
|
| 8 |
+
_cell_angle_beta 89.99083598
|
| 9 |
+
_cell_angle_gamma 120.00274887
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural NiH13C17(NO3)2
|
| 12 |
+
_chemical_formula_sum 'Ni6 H78 C102 N12 O36'
|
| 13 |
+
_cell_volume 4085.37254343
|
| 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 |
+
Ni Ni0 1 0.01080946 0.33261933 0.14807673 1 1.212947 0.701142 0.7513 0.807169 0.83858 2.744561 0.688
|
| 35 |
+
Ni Ni1 1 0.32156918 0.98907303 0.14790493 1 1.210179 0.701161 0.751658 0.807062 0.838521 2.745592 0.688
|
| 36 |
+
Ni Ni2 1 0.66788278 0.67921141 0.77069104 1 1.180853 0.716332 0.748914 0.807609 0.858772 2.730646 0.704
|
| 37 |
+
Ni Ni3 1 0.32086722 0.98851380 0.77071543 1 1.179628 0.716257 0.748386 0.807642 0.858332 2.730588 0.704
|
| 38 |
+
Ni Ni4 1 0.66740912 0.67839227 0.14790102 1 1.209984 0.701257 0.751342 0.806579 0.838591 2.74466 0.688
|
| 39 |
+
Ni Ni5 1 0.01148575 0.33226656 0.77085064 1 1.179238 0.716323 0.748454 0.807266 0.858488 2.730097 0.704
|
| 40 |
+
H H6 1 0.42778635 0.12464608 0.65603023 1 0.18439 -0.000328 0.135556 0.117721 -0.000352 1.001659 0.0
|
| 41 |
+
H H7 1 0.46559046 0.06868642 0.00978341 1 0.102782 1.2e-05 0.120974 0.11305 -2.3e-05 0.975252 0.0
|
| 42 |
+
H H8 1 0.21095447 0.84835096 0.65731020 1 0.169475 1.4e-05 0.135291 0.116363 -0.000111 0.981738 0.0
|
| 43 |
+
H H9 1 0.39037814 0.13813850 0.40318871 1 0.074021 -9.5e-05 0.117039 0.12117 -6.1e-05 0.992488 0.0
|
| 44 |
+
H H10 1 0.15880703 0.14363851 0.75848394 1 0.157162 0.000581 0.116637 0.132081 0.000461 0.985275 0.0
|
| 45 |
+
H H11 1 0.76802414 0.63461001 0.03307097 1 0.122862 -0.000615 0.126937 0.129653 -0.000575 0.956502 0.0
|
| 46 |
+
H H12 1 0.50286530 0.79002481 0.73328407 1 0.103046 2e-05 0.109012 0.118823 -5e-06 0.995282 0.0
|
| 47 |
+
H H13 1 0.69658368 0.57190029 0.65598328 1 0.166457 -0.00033 0.135579 0.117521 -0.000352 1.002904 0.0
|
| 48 |
+
H H14 1 0.52464856 0.63044182 0.90763108 1 0.059523 9.9e-05 0.116309 0.108825 3.3e-05 0.9657 0.0
|
| 49 |
+
H H15 1 0.87074461 0.30436827 0.51407410 1 0.099251 -8.7e-05 0.117545 0.121267 -5.5e-05 0.990858 0.0
|
| 50 |
+
H H16 1 0.16686540 0.40644296 0.40250452 1 0.118576 9.5e-05 0.121147 0.127924 5.8e-05 0.982381 0.0
|
| 51 |
+
H H17 1 0.29148274 0.09947771 0.88514211 1 0.114114 -0.000345 0.118409 0.116624 -0.000333 0.983639 0.0
|
| 52 |
+
H H18 1 0.86827694 0.26091965 0.26126549 1 0.170817 -0.000345 0.137318 0.121885 -0.00036 0.983915 0.0
|
| 53 |
+
H H19 1 0.20209443 0.84130127 0.51617024 1 0.094403 9.1e-05 0.119614 0.125786 5.6e-05 0.985984 0.0
|
| 54 |
+
H H20 1 0.36929248 0.89394498 0.90796951 1 0.040705 9.7e-05 0.116193 0.108843 3.2e-05 0.966187 0.0
|
| 55 |
+
H H21 1 0.17425944 0.92945231 0.90561649 1 0.057265 -4.5e-05 0.112708 0.101722 -0.000106 0.970644 0.0
|
| 56 |
+
H H22 1 0.15136964 0.36193742 0.65739101 1 0.133976 8e-06 0.135294 0.116415 -0.000112 0.981561 0.0
|
| 57 |
+
H H23 1 0.52354799 0.57362982 0.03390474 1 0.138152 -0.000552 0.123434 0.128839 -0.000538 0.974194 -0.001
|
| 58 |
+
H H24 1 0.60018300 0.75960730 0.26164853 1 0.129547 9e-05 0.135021 0.10775 -3e-05 0.988815 0.0
|
| 59 |
+
H H25 1 0.81394484 0.75617103 0.01414600 1 0.046529 1.4e-05 0.112531 0.098566 -1e-06 0.975887 0.0
|
| 60 |
+
H H26 1 0.63536726 0.79002824 0.88631125 1 0.107617 -0.000172 0.126479 0.126773 -0.000197 0.948471 0.0
|
| 61 |
+
H H27 1 0.85647342 0.01515718 0.75840742 1 0.113809 0.000602 0.116731 0.13229 0.00046 0.984837 0.0
|
| 62 |
+
H H28 1 0.20963342 0.84536989 0.88624214 1 0.119709 -0.000169 0.126677 0.126639 -0.000198 0.94833 0.0
|
| 63 |
+
H H29 1 0.63815501 0.78937340 0.65729835 1 0.134713 9e-06 0.135173 0.116555 -0.000111 0.981828 0.0
|
| 64 |
+
H H30 1 0.15934926 0.39977308 0.26169830 1 0.142116 9.3e-05 0.135053 0.107772 -2.9e-05 0.988628 0.0
|
| 65 |
+
H H31 1 0.55013887 0.54055596 0.88386509 1 0.185223 -0.000278 0.120156 0.130451 -0.00035 1.026865 0.0
|
| 66 |
+
H H32 1 0.63988810 0.79817783 0.51615419 1 0.061838 9.4e-05 0.119388 0.125117 5.7e-05 0.986197 0.0
|
| 67 |
+
H H33 1 0.99066713 0.45012501 0.88402003 1 0.182361 -0.000284 0.120297 0.128919 -0.000349 1.029928 0.0
|
| 68 |
+
H H34 1 0.36497348 0.13337777 0.03313517 1 0.126779 -0.00061 0.12683 0.129534 -0.000575 0.956158 0.0
|
| 69 |
+
H H35 1 0.71031232 0.82426714 0.03417358 1 0.112219 -0.000167 0.116534 0.114223 -0.000242 0.988607 0.0
|
| 70 |
+
H H36 1 0.40963912 0.13130971 0.90382670 1 0.08694 -0.000124 0.123556 0.120676 -0.000123 0.963804 0.0
|
| 71 |
+
H H37 1 0.07077690 0.24500543 0.90565520 1 0.041833 -4.5e-05 0.112646 0.099924 -0.000108 0.972149 0.0
|
| 72 |
+
H H38 1 0.21007287 0.71259993 0.73334023 1 0.092621 2.3e-05 0.109146 0.119009 -5e-06 0.994661 0.0
|
| 73 |
+
H H39 1 0.74754962 0.60922201 0.40305048 1 0.074864 -9.6e-05 0.116887 0.120734 -6.2e-05 0.993032 0.0
|
| 74 |
+
H H40 1 0.78903274 0.50280959 0.14549826 1 0.123166 0.000467 0.104181 0.11529 0.000311 1.013122 0.0
|
| 75 |
+
H H41 1 0.86869071 0.27815808 0.90373146 1 0.082754 -0.000125 0.123468 0.12105 -0.000124 0.963579 0.0
|
| 76 |
+
H H42 1 0.50367159 0.78726139 0.18013191 1 0.101045 2e-06 0.110105 0.120438 -2.7e-05 0.99283 0.0
|
| 77 |
+
H H43 1 0.98215359 0.84015148 0.16309995 1 0.14159 0.000513 0.116006 0.131147 0.0004 0.986583 0.0
|
| 78 |
+
H H44 1 0.24353159 0.05741379 0.01383154 1 0.068878 1.8e-05 0.111958 0.098218 -1e-06 0.9757 0.0
|
| 79 |
+
H H45 1 0.15842053 0.36023177 0.51624702 1 0.064089 9.3e-05 0.119462 0.125112 5.6e-05 0.98629 0.0
|
| 80 |
+
H H46 1 0.60264688 0.53430327 0.00999587 1 0.081811 1.3e-05 0.120948 0.113158 -2.3e-05 0.97494 0.0
|
| 81 |
+
H H47 1 0.25398699 0.84299035 0.01609812 1 0.093914 4e-06 0.12294 0.118972 -3.6e-05 0.954727 0.0
|
| 82 |
+
H H48 1 0.28349448 0.49635978 0.18029598 1 0.096524 5e-06 0.109909 0.12018 -2.8e-05 0.992869 0.0
|
| 83 |
+
H H49 1 0.71353542 0.21084376 0.14545577 1 0.121156 0.000478 0.104129 0.115393 0.000312 1.012691 0.0
|
| 84 |
+
H H50 1 0.71772425 0.21383306 0.78075686 1 0.121935 0.000404 0.106218 0.118317 0.000255 1.007845 0.0
|
| 85 |
+
H H51 1 0.59358077 0.76039479 0.40247343 1 0.069653 9.4e-05 0.121201 0.127919 5.8e-05 0.98233 0.0
|
| 86 |
+
H H52 1 0.23950721 0.83292533 0.40234209 1 0.069035 9.6e-05 0.121167 0.127786 5.8e-05 0.982134 0.0
|
| 87 |
+
H H53 1 0.73916989 0.60751592 0.26097075 1 0.160483 -0.00035 0.137242 0.122103 -0.00036 0.983595 0.0
|
| 88 |
+
H H54 1 0.04988261 0.47646426 0.03413310 1 0.128379 -0.00055 0.12347 0.129264 -0.000538 0.973916 -0.001
|
| 89 |
+
H H55 1 0.93151148 0.39731585 0.01005136 1 0.063237 1.2e-05 0.121214 0.113365 -2.3e-05 0.974875 0.0
|
| 90 |
+
H H56 1 0.78616364 0.50380800 0.78062507 1 0.123269 0.000399 0.106203 0.118029 0.000255 1.007865 0.0
|
| 91 |
+
H H57 1 0.21279128 0.71658397 0.18019551 1 0.097399 4e-06 0.110225 0.120583 -2.8e-05 0.992477 0.0
|
| 92 |
+
H H58 1 0.69569297 0.56628461 0.51384209 1 0.098117 -8.7e-05 0.117528 0.121305 -5.5e-05 0.990007 0.0
|
| 93 |
+
H H59 1 0.58930345 0.74640958 0.01631328 1 0.094424 3e-06 0.122745 0.118771 -3.5e-05 0.954635 0.0
|
| 94 |
+
H H60 1 0.42672787 0.95044015 0.03405706 1 0.136716 -0.000553 0.123539 0.128792 -0.000538 0.973934 -0.001
|
| 95 |
+
H H61 1 0.39202919 0.13153507 0.26107290 1 0.165285 -0.000346 0.13733 0.126233 -0.00035 0.97843 0.0
|
| 96 |
+
H H62 1 0.15471087 0.36460639 0.88649839 1 0.070058 -0.000176 0.126476 0.126607 -0.000196 0.947597 0.0
|
| 97 |
+
H H63 1 0.24025473 0.84047954 0.26154592 1 0.136129 9.4e-05 0.135104 0.107772 -2.9e-05 0.989062 0.0
|
| 98 |
+
H H64 1 0.85790846 0.01785404 0.16331987 1 0.14023 0.000511 0.116083 0.131277 0.000399 0.986261 0.0
|
| 99 |
+
H H65 1 0.72211041 0.59070159 0.90354446 1 0.087325 -0.000126 0.123387 0.120487 -0.000126 0.96357 0.0
|
| 100 |
+
H H66 1 0.15984613 0.14207892 0.16319911 1 0.137815 0.000514 0.116127 0.131595 0.000397 0.986278 0.0
|
| 101 |
+
H H67 1 0.87547640 0.30344534 0.65621658 1 0.190026 -0.000328 0.135634 0.117932 -0.000352 1.002615 0.0
|
| 102 |
+
H H68 1 0.49711579 0.28631972 0.14526489 1 0.116679 0.000479 0.104043 0.115281 0.000311 1.012457 0.0
|
| 103 |
+
H H69 1 0.43321177 0.12930025 0.51387313 1 0.077505 -8.8e-05 0.117579 0.121451 -5.5e-05 0.990869 0.0
|
| 104 |
+
H H70 1 0.49622065 0.28223855 0.78055304 1 0.117356 0.000411 0.106219 0.117992 0.000256 1.007907 0.0
|
| 105 |
+
H H71 1 0.86652539 0.23190389 0.03319816 1 0.124137 -0.000612 0.127213 0.130177 -0.000575 0.956051 0.0
|
| 106 |
+
H H72 1 0.94226359 0.18611962 0.01418271 1 0.052483 1.6e-05 0.112433 0.098525 -1e-06 0.975755 0.0
|
| 107 |
+
H H73 1 0.98499477 0.84126941 0.75829315 1 0.154132 0.000584 0.116588 0.131779 0.000461 0.985225 0.0
|
| 108 |
+
H H74 1 0.75499986 0.82590063 0.90541269 1 0.083256 -4.3e-05 0.112755 0.100143 -0.000108 0.972967 0.0
|
| 109 |
+
H H75 1 0.28740223 0.49723074 0.73322792 1 0.102766 2.2e-05 0.108946 0.118739 -6e-06 0.995542 0.0
|
| 110 |
+
H H76 1 0.15705117 0.41083985 0.01646430 1 0.110705 6e-06 0.122767 0.118964 -3.6e-05 0.954772 0.0
|
| 111 |
+
H H77 1 0.45935284 0.00909241 0.88388800 1 0.191786 -0.000279 0.120148 0.130594 -0.000353 1.027342 0.0
|
| 112 |
+
H H78 1 0.86175500 0.25259151 0.40338290 1 0.11126 -9.4e-05 0.117124 0.121152 -6.1e-05 0.99307 0.0
|
| 113 |
+
H H79 1 0.80822881 0.70910046 0.88526605 1 0.09248 -0.000349 0.118465 0.11683 -0.000332 0.98283 0.0
|
| 114 |
+
H H80 1 0.11393909 0.28987116 0.03439290 1 0.105025 -0.000166 0.116489 0.11389 -0.00024 0.989319 0.0
|
| 115 |
+
H H81 1 0.10591579 0.47543701 0.90793585 1 0.085707 0.0001 0.116196 0.108694 3.2e-05 0.965463 0.0
|
| 116 |
+
H H82 1 0.90075467 0.19190365 0.88535336 1 0.123671 -0.000339 0.118281 0.116749 -0.000333 0.983009 0.0
|
| 117 |
+
H H83 1 0.17587799 0.88577645 0.03421933 1 0.102454 -0.000167 0.116493 0.114417 -0.000241 0.988615 0.0
|
| 118 |
+
C C84 1 0.30475153 0.57083592 0.17956584 1 -0.073607 0.00025 -0.082219 -0.130438 1.5e-05 3.939214 0.0
|
| 119 |
+
C C85 1 0.09001127 0.07973425 0.16389995 1 -0.069888 0.000467 -0.064616 -0.089335 0.000159 3.892352 0.001
|
| 120 |
+
C C86 1 0.47618853 0.61159146 0.72698126 1 1.566974 -0.000865 0.210438 0.561709 -0.001422 4.198817 -0.001
|
| 121 |
+
C C87 1 0.31443438 0.06979871 0.00236523 1 0.209694 -0.002225 -0.063515 -0.096386 -0.002714 3.813775 -0.002
|
| 122 |
+
C C88 1 0.23822652 0.59767012 0.73339591 1 -0.077536 -0.001666 -0.013656 -0.010462 -0.001946 3.982025 -0.001
|
| 123 |
+
C C89 1 0.01428240 0.33054247 0.41685432 1 -0.04144 -0.001795 0.018957 0.106255 -0.001955 3.978621 -0.001
|
| 124 |
+
C C90 1 0.73335125 0.42931317 0.77895770 1 -0.064577 0.000684 -0.080184 -0.109447 -0.000359 3.938442 0.001
|
| 125 |
+
C C91 1 0.39195556 0.86508145 0.18937832 1 1.559564 -0.000557 0.21029 0.557615 -0.001078 4.206571 -0.001
|
| 126 |
+
C C92 1 0.26445665 0.69296560 0.73382706 1 0.03931 -7.9e-05 -0.0802 -0.12581 -0.00024 3.935856 0.0
|
| 127 |
+
C C93 1 0.58705173 0.59106781 0.00143647 1 0.205405 -0.002247 -0.066316 -0.097778 -0.002788 3.789427 -0.002
|
| 128 |
+
C C94 1 0.70908544 0.64094653 0.29573919 1 0.441185 -0.002598 0.066878 0.106118 -0.003185 3.880409 -0.002
|
| 129 |
+
C C95 1 0.47302382 0.60811556 0.18939474 1 1.559496 -0.000563 0.20983 0.556222 -0.001082 4.207399 -0.001
|
| 130 |
+
C C96 1 0.23971531 0.90005241 0.00342364 1 0.202637 -0.000341 -0.063281 -0.102269 -0.000241 3.794452 0.0
|
| 131 |
+
C C97 1 0.22861927 0.91082660 0.91669111 1 0.230852 -0.000569 -0.061946 -0.098598 -0.000596 3.810877 0.0
|
| 132 |
+
C C98 1 0.60338200 0.47028083 0.78559336 1 1.571772 0.001062 0.203219 0.551586 0.00073 4.215471 -0.002
|
| 133 |
+
C C99 1 0.98959031 0.90996759 0.16387267 1 -0.030135 0.000483 -0.064473 -0.088694 0.000167 3.893471 0.001
|
| 134 |
+
C C100 1 0.40057516 0.63823032 0.18008523 1 0.069277 -0.001255 -0.013981 -0.009849 -0.001504 3.987037 -0.001
|
| 135 |
+
C C101 1 0.59798737 0.23754574 0.14671738 1 -0.078116 0.021064 -0.026696 -0.042773 0.013221 3.990343 0.017
|
| 136 |
+
C C102 1 0.63936684 0.40193286 0.14677144 1 0.047829 0.020735 -0.026259 -0.04185 0.013196 3.990358 0.017
|
| 137 |
+
C C103 1 0.30711860 0.57126918 0.73380960 1 -0.04722 -8.8e-05 -0.079801 -0.125309 -0.000239 3.937179 0.0
|
| 138 |
+
C C104 1 0.36179708 0.76249048 0.18008100 1 -0.029515 -0.001285 -0.01424 -0.010381 -0.001529 3.987128 -0.001
|
| 139 |
+
C C105 1 0.91081947 0.91945816 0.75788659 1 -0.036472 0.000646 -0.018729 -0.036756 0.000143 4.007983 0.0
|
| 140 |
+
C C106 1 0.93009561 0.24473525 0.00253756 1 0.227111 -0.002221 -0.064004 -0.096741 -0.002717 3.813587 -0.002
|
| 141 |
+
C C107 1 0.92992704 0.28850338 0.37511403 1 0.04864 -0.000165 -0.072638 -0.164197 -0.000327 3.926957 0.0
|
| 142 |
+
C C108 1 0.13495797 0.52703143 0.18955258 1 1.554154 -0.000556 0.210183 0.557097 -0.001081 4.207706 -0.001
|
| 143 |
+
C C109 1 0.08947480 0.08061178 0.75780842 1 -0.020144 0.000413 -0.063521 -0.087863 8.5e-05 3.890409 0.001
|
| 144 |
+
C C110 1 0.40240909 0.64033182 0.73337235 1 -0.013763 -0.001679 -0.01338 -0.010876 -0.001958 3.982619 -0.001
|
| 145 |
+
C C111 1 0.35819170 0.06991836 0.37496112 1 0.091044 -0.000159 -0.072162 -0.163819 -0.000324 3.927926 0.0
|
| 146 |
+
C C112 1 0.16506360 0.98001464 0.76115459 1 1.510188 -0.001536 0.196765 0.520536 -0.00216 4.219339 -0.003
|
| 147 |
+
C C113 1 0.62861779 0.72690753 0.37470050 1 0.078821 0.00023 -0.06915 -0.156103 4e-05 3.912235 0.0
|
| 148 |
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C C114 1 0.81355673 0.83673694 0.15996878 1 1.502474 -0.001267 0.197002 0.521546 -0.0018 4.218388 -0.002
|
| 149 |
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C C115 1 0.39404242 0.96878706 0.91665143 1 0.210817 -0.002474 -0.070745 -0.107973 -0.003017 3.786023 -0.002
|
| 150 |
+
C C116 1 0.76294415 0.36261618 0.77921704 1 -0.05776 0.019107 -0.025763 -0.043355 0.012206 3.994498 0.015
|
| 151 |
+
C C117 1 0.09385492 0.34844205 0.54363269 1 0.099673 0.000317 -0.070101 -0.158167 0.000113 3.920318 0.0
|
| 152 |
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C C118 1 0.02309928 0.18647189 0.16006789 1 1.517058 -0.001238 0.196897 0.521805 -0.001787 4.21793 -0.002
|
| 153 |
+
C C119 1 0.92027324 0.01039176 0.16402709 1 -0.041715 0.000465 -0.064507 -0.0889 0.000162 3.892918 0.001
|
| 154 |
+
C C120 1 0.93451355 0.31562034 0.54254425 1 0.01165 -0.000262 -0.069571 -0.158917 -0.000398 3.920903 0.0
|
| 155 |
+
C C121 1 0.99126171 0.91059609 0.75775185 1 -0.05381 0.000438 -0.063143 -0.086747 8.7e-05 3.890424 0.001
|
| 156 |
+
C C122 1 0.57070919 0.30396736 0.77894253 1 -0.08938 0.000707 -0.080554 -0.109784 -0.000361 3.939669 0.001
|
| 157 |
+
C C123 1 0.23753709 0.59942993 0.18012281 1 -0.033513 -0.00128 -0.013694 -0.009526 -0.001525 3.987202 -0.001
|
| 158 |
+
C C124 1 0.09117008 0.34924358 0.62273535 1 0.430267 -0.00145 0.061183 0.094099 -0.001347 3.903088 -0.001
|
| 159 |
+
C C125 1 0.60669902 0.47315453 0.14106321 1 1.541219 0.000737 0.199028 0.548358 0.000158 4.222512 -0.003
|
| 160 |
+
C C126 1 0.08061914 0.99130175 0.75784359 1 -0.058309 0.000648 -0.018519 -0.036385 0.000137 4.006978 0.0
|
| 161 |
+
C C127 1 0.65087527 0.74187567 0.62260157 1 0.421542 -0.001447 0.061501 0.094598 -0.001347 3.90464 -0.001
|
| 162 |
+
C C128 1 0.16318740 0.97685698 0.15983650 1 1.514132 -0.00128 0.196667 0.521879 -0.001793 4.218608 -0.002
|
| 163 |
+
C C129 1 0.25831351 0.90867937 0.62265901 1 0.416266 -0.001464 0.060964 0.094829 -0.001352 3.905582 -0.001
|
| 164 |
+
C C130 1 0.40900323 0.99619232 0.00146551 1 0.191115 -0.002248 -0.066572 -0.097669 -0.002792 3.790162 -0.002
|
| 165 |
+
C C131 1 0.66851687 0.68274483 0.50093762 1 -0.048759 -0.001773 0.019021 0.106281 -0.001933 3.978267 -0.001
|
| 166 |
+
C C132 1 0.09547614 0.37005798 0.29578286 1 0.450587 -0.001376 0.066311 0.109456 -0.001263 3.90555 -0.001
|
| 167 |
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C C133 1 0.57111002 0.30612307 0.14687627 1 -0.080987 0.000494 -0.081287 -0.107979 -0.00059 3.938773 0.001
|
| 168 |
+
C C134 1 0.01025018 0.08998765 0.16389385 1 0.004938 0.00028 -0.018779 -0.035885 -0.000184 4.004618 0.0
|
| 169 |
+
C C135 1 0.68213429 0.77141112 0.91669087 1 0.219287 -0.00058 -0.062055 -0.097864 -0.000608 3.810872 0.0
|
| 170 |
+
C C136 1 0.52973590 0.13300903 0.78572043 1 1.543505 0.00106 0.203 0.551158 0.000722 4.214651 -0.002
|
| 171 |
+
C C137 1 0.52671969 0.13362422 0.14109065 1 1.554132 0.000623 0.199309 0.549333 0.00015 4.221732 -0.003
|
| 172 |
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C C138 1 0.35974088 0.76186503 0.73339835 1 -0.026735 -0.001652 -0.013272 -0.010161 -0.001938 3.980945 -0.001
|
| 173 |
+
C C139 1 0.69377086 0.26507855 0.14698084 1 0.013372 0.000403 -0.081007 -0.108003 -0.000587 3.939192 0.001
|
| 174 |
+
C C140 1 0.66946691 0.68369510 0.41667951 1 -0.023773 -0.001799 0.018465 0.104885 -0.001959 3.980181 -0.001
|
| 175 |
+
C C141 1 0.01437014 0.33155345 0.50110857 1 -0.00261 -0.001773 0.018858 0.106017 -0.001932 3.978489 -0.001
|
| 176 |
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C C142 1 0.38091448 0.06547737 0.54239798 1 0.074798 -0.000261 -0.069797 -0.158928 -0.000397 3.920021 0.0
|
| 177 |
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C C143 1 0.02007509 0.18500405 0.76131338 1 1.515684 -0.001508 0.196966 0.520257 -0.002158 4.220368 -0.003
|
| 178 |
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C C144 1 0.86624752 0.39321351 0.14126524 1 1.534151 0.000896 0.199065 0.547823 0.00015 4.222398 -0.003
|
| 179 |
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C C145 1 0.35871266 0.06801488 0.29582597 1 0.435274 -0.002599 0.066861 0.103351 -0.00319 3.881353 -0.002
|
| 180 |
+
C C146 1 0.31710490 0.98552290 0.50097817 1 -0.000471 -0.001774 0.019403 0.106595 -0.001937 3.977967 -0.001
|
| 181 |
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C C147 1 0.75529991 0.68542299 0.00243098 1 0.237136 -0.002219 -0.064195 -0.097029 -0.002718 3.813586 -0.002
|
| 182 |
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C C148 1 0.09985648 0.33960438 0.00364848 1 0.188585 -0.000344 -0.063122 -0.101851 -0.00024 3.794898 0.0
|
| 183 |
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C C149 1 0.27437168 0.90434672 0.29564074 1 0.451646 -0.001373 0.066052 0.108524 -0.001261 3.906087 -0.001
|
| 184 |
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C C150 1 0.57487341 0.60590555 0.91653831 1 0.190527 -0.002484 -0.070865 -0.107755 -0.003022 3.783914 -0.002
|
| 185 |
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C C151 1 0.68421635 0.61980181 0.62142820 1 0.449021 -0.002439 0.068572 0.112285 -0.00299 3.879517 -0.002
|
| 186 |
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C C152 1 0.13564131 0.52395492 0.72708152 1 1.563198 -0.000866 0.209737 0.560236 -0.001427 4.198433 -0.001
|
| 187 |
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C C153 1 0.08926414 0.31793439 0.91689301 1 0.29463 -0.000559 -0.061566 -0.096189 -0.000597 3.809055 0.0
|
| 188 |
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C C154 1 0.66052534 0.76041619 0.00347373 1 0.195695 -0.00035 -0.063083 -0.101469 -0.000249 3.793015 0.0
|
| 189 |
+
C C155 1 0.91000497 0.92035734 0.16389453 1 -0.0326 0.000297 -0.018959 -0.035962 -0.000179 4.0052 0.0
|
| 190 |
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C C156 1 0.27291381 0.90149851 0.37466646 1 0.099451 0.000235 -0.06898 -0.155742 4.3e-05 3.911197 0.0
|
| 191 |
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C C157 1 0.93180980 0.29101073 0.29599238 1 0.43208 -0.002599 0.067196 0.10745 -0.003181 3.881896 -0.002
|
| 192 |
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C C158 1 0.91948535 0.00882755 0.75781892 1 -0.002987 0.000394 -0.063136 -0.087392 8.3e-05 3.89034 0.001
|
| 193 |
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C C159 1 0.62996654 0.72549407 0.29568117 1 0.464518 -0.001384 0.065969 0.108639 -0.001271 3.905854 -0.001
|
| 194 |
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C C160 1 0.00391379 0.41298836 0.00159575 1 0.239149 -0.002248 -0.065877 -0.097366 -0.002788 3.788753 -0.002
|
| 195 |
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C C161 1 0.03111541 0.42526356 0.91673661 1 0.171242 -0.002472 -0.071093 -0.107139 -0.003018 3.784899 -0.002
|
| 196 |
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C C162 1 0.81509755 0.83500336 0.76117967 1 1.508931 -0.001509 0.196932 0.520461 -0.002161 4.219155 -0.003
|
| 197 |
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C C163 1 0.71155573 0.64145171 0.37487397 1 0.07193 -0.000162 -0.071758 -0.162118 -0.000327 3.925917 0.0
|
| 198 |
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C C164 1 0.65167093 0.74536791 0.54350179 1 0.106641 0.000319 -0.070105 -0.158698 0.000114 3.920359 0.0
|
| 199 |
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C C165 1 0.25471299 0.90596283 0.54355090 1 0.00955 0.000315 -0.070461 -0.159196 0.000111 3.920595 0.0
|
| 200 |
+
C C166 1 0.31607424 0.98555863 0.41672068 1 -0.062275 -0.001799 0.018677 0.105732 -0.001957 3.978788 -0.001
|
| 201 |
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C C167 1 0.93575346 0.31587479 0.62162945 1 0.418621 -0.002444 0.068394 0.112143 -0.002992 3.878419 -0.002
|
| 202 |
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C C168 1 0.26597164 0.69526248 0.17954393 1 0.014489 0.000253 -0.082004 -0.130544 1.2e-05 3.938083 0.0
|
| 203 |
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C C169 1 0.37999637 0.06427044 0.62148832 1 0.434325 -0.002444 0.068236 0.112453 -0.002995 3.878604 -0.002
|
| 204 |
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C C170 1 0.73482127 0.42881212 0.14701546 1 -0.097659 0.000508 -0.081262 -0.10815 -0.000587 3.939747 0.001
|
| 205 |
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C C171 1 0.09831789 0.37136326 0.37480986 1 0.029621 0.000233 -0.069063 -0.156502 4.2e-05 3.912222 0.0
|
| 206 |
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C C172 1 0.92102811 0.25733688 0.91620049 1 0.210384 -0.0023 -0.065254 -0.101349 -0.00285 3.797336 -0.002
|
| 207 |
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C C173 1 0.00878292 0.08925658 0.75791691 1 -0.001764 0.000635 -0.018579 -0.036332 0.000136 4.007575 0.0
|
| 208 |
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C C174 1 0.07959975 0.98972971 0.16372575 1 -0.001095 0.000279 -0.018848 -0.036107 -0.000181 4.00475 0.0
|
| 209 |
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C C175 1 0.86696508 0.39664936 0.78575869 1 1.524614 0.001309 0.203769 0.552716 0.000733 4.213564 -0.002
|
| 210 |
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C C176 1 0.33640072 0.07901221 0.91609682 1 0.215439 -0.002288 -0.065163 -0.100632 -0.002842 3.797383 -0.002
|
| 211 |
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C C177 1 0.68442536 0.61878215 0.54234167 1 0.049845 -0.000261 -0.069658 -0.158572 -0.000395 3.919638 0.0
|
| 212 |
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C C178 1 0.69602879 0.26662412 0.77904502 1 0.007739 0.000631 -0.080262 -0.110064 -0.000364 3.939344 0.001
|
| 213 |
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C C179 1 0.63738439 0.40025204 0.77912658 1 0.034029 0.019246 -0.02566 -0.04275 0.012215 3.994665 0.015
|
| 214 |
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C C180 1 0.76234221 0.36054693 0.14686967 1 -0.04606 0.020728 -0.026732 -0.041908 0.013211 3.990318 0.017
|
| 215 |
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C C181 1 0.42881326 0.73565073 0.73381148 1 -0.029313 -8.3e-05 -0.080147 -0.125682 -0.000239 3.935741 0.0
|
| 216 |
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C C182 1 0.59975991 0.23704699 0.77921444 1 -0.052156 0.019331 -0.025577 -0.042893 0.012197 3.995844 0.015
|
| 217 |
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C C183 1 0.74280039 0.66383055 0.91606879 1 0.249374 -0.002289 -0.065318 -0.100565 -0.002855 3.796302 -0.002
|
| 218 |
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C C184 1 0.42919115 0.73406062 0.17950405 1 -0.093764 0.000247 -0.08204 -0.130297 1.1e-05 3.938409 0.0
|
| 219 |
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C C185 1 0.38854146 0.86442675 0.72704875 1 1.55879 -0.000874 0.210116 0.560951 -0.001426 4.198909 -0.001
|
| 220 |
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N N186 1 0.66786925 0.68154787 0.25721878 1 -1.191917 -0.002219 -0.316414 -0.153224 -0.002278 3.623488 -0.001
|
| 221 |
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N N187 1 0.66778031 0.67913527 0.03340389 1 -0.942853 -0.006414 -0.318138 -0.048961 -0.006406 3.452685 -0.004
|
| 222 |
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N N188 1 0.31825879 0.98622679 0.25723259 1 -1.184226 -0.002134 -0.316785 -0.153639 -0.002205 3.62484 -0.001
|
| 223 |
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N N189 1 0.66742620 0.68029133 0.66060859 1 -1.150765 -0.001305 -0.315052 -0.15456 -0.001362 3.62227 0.0
|
| 224 |
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N N190 1 0.66739265 0.68054542 0.88547027 1 -0.928193 -0.006569 -0.31672 -0.050197 -0.006259 3.451053 -0.004
|
| 225 |
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N N191 1 0.01321144 0.33273520 0.88562504 1 -0.915491 -0.006618 -0.316838 -0.050892 -0.006306 3.450545 -0.004
|
| 226 |
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N N192 1 0.01127482 0.33228182 0.03356978 1 -0.951855 -0.006368 -0.319105 -0.050531 -0.006326 3.453366 -0.004
|
| 227 |
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N N193 1 0.01305191 0.33269130 0.66077253 1 -1.160697 -0.001344 -0.314587 -0.153832 -0.001399 3.620216 0.0
|
| 228 |
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N N194 1 0.01358766 0.33215923 0.25739735 1 -1.18418 -0.002179 -0.317024 -0.154627 -0.002244 3.624605 -0.001
|
| 229 |
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N N195 1 0.31977193 0.98688221 0.66066525 1 -1.173029 -0.001384 -0.314464 -0.155753 -0.001429 3.624337 0.0
|
| 230 |
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N N196 1 0.31954372 0.98679454 0.88546985 1 -0.921286 -0.006663 -0.316909 -0.050185 -0.006355 3.450691 -0.004
|
| 231 |
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N N197 1 0.32084730 0.98865745 0.03342544 1 -0.943413 -0.006287 -0.318307 -0.049496 -0.006273 3.452391 -0.004
|
| 232 |
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O O198 1 0.08618329 0.53567055 0.23849523 1 -1.11939 -0.003023 -0.304431 -0.488539 -0.003658 2.080738 -0.002
|
| 233 |
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O O199 1 0.74148155 0.84559049 0.16066720 1 -1.131139 0.070441 -0.299332 -0.519508 0.041194 2.135258 0.061
|
| 234 |
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O O200 1 0.94526819 0.19264181 0.76659129 1 -1.05716 0.015715 -0.288322 -0.477413 0.009096 2.245235 0.014
|
| 235 |
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O O201 1 0.54685637 0.66268980 0.77377595 1 -1.040485 0.023511 -0.298377 -0.518101 0.013946 2.409269 0.02
|
| 236 |
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O O202 1 0.74251313 0.84315187 0.76113402 1 -1.125286 0.080558 -0.294182 -0.518125 0.047299 2.163951 0.07
|
| 237 |
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O O203 1 0.66974736 0.55717454 0.77261427 1 -1.10392 0.164855 -0.305296 -0.543442 0.09475 2.340957 0.146
|
| 238 |
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O O204 1 0.33737024 0.88396897 0.77379773 1 -1.034448 0.023782 -0.298038 -0.51814 0.014101 2.408728 0.02
|
| 239 |
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O O205 1 0.92275202 0.47921628 0.80460916 1 -1.147641 0.003449 -0.318123 -0.509172 0.00059 2.102127 0.003
|
| 240 |
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O O206 1 0.34427767 0.88838415 0.14196517 1 -1.052971 0.02775 -0.301723 -0.525957 0.016347 2.421985 0.024
|
| 241 |
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O O207 1 0.08264421 0.53172245 0.68187694 1 -1.129385 -0.003077 -0.308879 -0.498542 -0.003621 2.077125 -0.002
|
| 242 |
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O O208 1 0.46444166 0.55068126 0.23828333 1 -1.118433 -0.003045 -0.303933 -0.488065 -0.003676 2.080661 -0.002
|
| 243 |
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O O209 1 0.67605369 0.56061011 0.14714761 1 -1.083796 0.179344 -0.306596 -0.544788 0.102716 2.323874 0.159
|
| 244 |
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O O210 1 0.44940480 0.91749965 0.68194446 1 -1.131898 -0.003085 -0.309098 -0.49869 -0.003628 2.077285 -0.002
|
| 245 |
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O O211 1 0.11155102 0.45598333 0.14213314 1 -1.049501 0.027896 -0.301389 -0.525803 0.016386 2.422131 0.024
|
| 246 |
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O O212 1 0.44935256 0.91394506 0.23829689 1 -1.120527 -0.003058 -0.30427 -0.488624 -0.003687 2.080123 -0.002
|
| 247 |
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O O213 1 0.80584664 0.75431426 0.15312375 1 -1.047197 0.017549 -0.28776 -0.479054 0.010182 2.267302 0.016
|
| 248 |
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O O214 1 0.88757164 0.33034768 0.77275674 1 -1.089488 0.164789 -0.305302 -0.543596 0.094696 2.341182 0.146
|
| 249 |
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O O215 1 0.54403820 0.65579029 0.14196572 1 -1.057346 0.027903 -0.301614 -0.525584 0.016439 2.421378 0.024
|
| 250 |
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O O216 1 0.94840863 0.19421436 0.15327631 1 -1.045709 0.017398 -0.287836 -0.479169 0.010088 2.267002 0.016
|
| 251 |
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O O217 1 0.88432930 0.32384973 0.14734620 1 -1.081858 0.179592 -0.306564 -0.544492 0.102916 2.32466 0.159
|
| 252 |
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O O218 1 0.11601477 0.45330612 0.77392168 1 -1.04079 0.023726 -0.298042 -0.517574 0.014042 2.407884 0.02
|
| 253 |
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O O219 1 0.10082812 0.25758773 0.76130839 1 -1.129447 0.080474 -0.294208 -0.518222 0.047255 2.163911 0.07
|
| 254 |
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O O220 1 0.46843988 0.55082925 0.68175736 1 -1.128764 -0.003082 -0.309503 -0.499446 -0.003624 2.076988 -0.002
|
| 255 |
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O O221 1 0.55644545 0.07721473 0.80468135 1 -1.145505 0.003432 -0.317554 -0.508766 0.00058 2.103156 0.003
|
| 256 |
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O O222 1 0.15427092 0.89588652 0.16057986 1 -1.127524 0.07037 -0.299132 -0.519481 0.041133 2.134452 0.061
|
| 257 |
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O O223 1 0.43929484 0.11552830 0.14725403 1 -1.084008 0.179481 -0.306883 -0.546079 0.102867 2.326698 0.159
|
| 258 |
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O O224 1 0.55242444 0.07558341 0.12897647 1 -1.135985 0.006067 -0.317899 -0.513178 0.002282 2.102164 0.005
|
| 259 |
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O O225 1 0.52296460 0.44742083 0.12894124 1 -1.139218 0.006099 -0.318149 -0.513049 0.002313 2.103372 0.005
|
| 260 |
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O O226 1 0.44286291 0.11243094 0.77260530 1 -1.084944 0.164765 -0.304984 -0.542823 0.094748 2.340796 0.146
|
| 261 |
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O O227 1 0.15687407 0.89925094 0.76108542 1 -1.124676 0.080498 -0.294165 -0.518426 0.047238 2.163314 0.07
|
| 262 |
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O O228 1 0.52082066 0.44351883 0.80438180 1 -1.157034 0.003459 -0.317572 -0.508985 0.000603 2.103082 0.003
|
| 263 |
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O O229 1 0.10404261 0.25852880 0.16082112 1 -1.139756 0.070197 -0.299309 -0.519686 0.041067 2.135427 0.061
|
| 264 |
+
O O230 1 0.24752156 0.05481599 0.76643077 1 -1.06259 0.015872 -0.288278 -0.477671 0.00918 2.244347 0.014
|
| 265 |
+
O O231 1 0.80744805 0.75253317 0.76641496 1 -1.055385 0.015716 -0.28835 -0.477528 0.009096 2.244249 0.014
|
| 266 |
+
O O232 1 0.92429898 0.47697447 0.12919765 1 -1.14392 0.00609 -0.318108 -0.51291 0.002299 2.102105 0.005
|
| 267 |
+
O O233 1 0.24564312 0.05152068 0.15307171 1 -1.056529 0.017358 -0.287962 -0.479485 0.010059 2.269328 0.016
|
qmof_database/relaxed_structures/qmof-406ecbb.cif
ADDED
|
@@ -0,0 +1,144 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Cd3H28C46(S3N7)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.97257092
|
| 5 |
+
_cell_length_b 11.32377832
|
| 6 |
+
_cell_length_c 14.18151545
|
| 7 |
+
_cell_angle_alpha 77.03665861
|
| 8 |
+
_cell_angle_beta 81.30154637
|
| 9 |
+
_cell_angle_gamma 68.65678944
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Cd3H28C46(S3N7)2
|
| 12 |
+
_chemical_formula_sum 'Cd3 H28 C46 S6 N14'
|
| 13 |
+
_cell_volume 1304.01601911
|
| 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_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 0.78382253 0.35798221 0.26572444 1 0 1.021808 0 1.996966 0 0 0.818459 0 2.478404 0 0 0.867625 0 2.433465 0 0 0.793159 0.784233 0 2.508557 0
|
| 49 |
+
Cd Cd1 1 0.21618150 0.64202524 0.73427319 1 0 1.021932 0 1.996961 0 0 0.81861 0 2.478417 0 0 0.867773 0 2.433472 0 0 0.793199 0.784388 0 2.508574 0
|
| 50 |
+
Cd Cd2 1 0.99999675 0.00000042 0.00000508 1 0 0.942175 0 1.986003 0 0 0.762964 0 2.446813 0 0 0.806686 0 2.413893 0 0 0.719703 0.732638 0 2.468999 0
|
| 51 |
+
H H3 1 0.83612405 0.70815630 0.80292524 1 0 0.086445 0 0.907648 0 0 0.098654 0 0.960877 0 0 0.100579 0 0.959949 0 0 0.123657 0.097289 0 0.961538 0
|
| 52 |
+
H H4 1 0.16386527 0.29186163 0.19707556 1 0 0.086408 0 0.907781 0 0 0.098644 0 0.960974 0 0 0.10057 0 0.960043 0 0 0.123683 0.097279 0 0.961638 0
|
| 53 |
+
H H5 1 0.56394041 0.80656371 0.73476327 1 0 0.104318 0 0.9647 0 0 0.112553 0 1.026863 0 0 0.114955 0 1.027091 0 0 0.103179 0.110846 0 1.026792 0
|
| 54 |
+
H H6 1 0.43605608 0.19343846 0.26522723 1 0 0.104272 0 0.964662 0 0 0.112518 0 1.026823 0 0 0.114926 0 1.027056 0 0 0.103175 0.110814 0 1.026748 0
|
| 55 |
+
H H7 1 0.54974906 0.90447509 0.55914052 1 0 0.089777 0 0.943712 0 0 0.100943 0 1.004792 0 0 0.103546 0 1.003195 0 0 0.101975 0.098961 0 1.006104 0
|
| 56 |
+
H H8 1 0.45025490 0.09553835 0.44085202 1 0 0.089763 0 0.94362 0 0 0.100919 0 1.004738 0 0 0.103523 0 1.003139 0 0 0.101968 0.098936 0 1.006052 0
|
| 57 |
+
H H9 1 0.80207162 0.90073192 0.45637118 1 0 0.099802 0 1.01151 0 0 0.107929 0 1.078419 0 0 0.11143 0 1.076261 0 0 0.089681 0.105566 0 1.079685 0
|
| 58 |
+
H H10 1 0.19793632 0.09927175 0.54362528 1 0 0.099749 0 1.011587 0 0 0.107874 0 1.078496 0 0 0.111378 0 1.076346 0 0 0.089667 0.105511 0 1.07976 0
|
| 59 |
+
H H11 1 0.01663953 0.90690589 0.38348222 1 0 0.103782 0 1.003172 0 0 0.108377 0 1.077467 0 0 0.112082 0 1.075576 0 0 0.094963 0.105813 0 1.07865 0
|
| 60 |
+
H H12 1 0.98335621 0.09308911 0.61651783 1 0 0.103848 0 1.0032 0 0 0.108458 0 1.077467 0 0 0.112162 0 1.075575 0 0 0.094998 0.105898 0 1.078637 0
|
| 61 |
+
H H13 1 0.53066626 0.72835552 0.38496039 1 0 0.110676 0 0.992414 0 0 0.117769 0 1.060756 0 0 0.120928 0 1.059567 0 0 0.103572 0.115507 0 1.061699 0
|
| 62 |
+
H H14 1 0.46934059 0.27161386 0.61503471 1 0 0.110749 0 0.992212 0 0 0.117821 0 1.060577 0 0 0.120981 0 1.059386 0 0 0.103602 0.115556 0 1.061527 0
|
| 63 |
+
H H15 1 0.71210470 0.58444074 0.45993048 1 0 0.10541 0 0.985094 0 0 0.112225 0 1.052831 0 0 0.11488 0 1.052214 0 0 0.101284 0.110271 0 1.053438 0
|
| 64 |
+
H H16 1 0.28790082 0.41552085 0.54006796 1 0 0.105407 0 0.985214 0 0 0.11217 0 1.052969 0 0 0.114823 0 1.052359 0 0 0.101286 0.110215 0 1.05358 0
|
| 65 |
+
H H17 1 0.93087210 0.44905772 0.56890546 1 0 0.091687 0 0.949023 0 0 0.102064 0 1.010372 0 0 0.104604 0 1.00884 0 0 0.102164 0.100188 0 1.011487 0
|
| 66 |
+
H H18 1 0.06912507 0.55090169 0.43109959 1 0 0.091812 0 0.948716 0 0 0.102205 0 1.010092 0 0 0.104744 0 1.008568 0 0 0.102199 0.10035 0 1.01118 0
|
| 67 |
+
H H19 1 0.86232402 0.40103265 0.74770457 1 0 0.103366 0 0.989547 0 0 0.106387 0 1.062202 0 0 0.109234 0 1.062005 0 0 0.097197 0.104278 0 1.062548 0
|
| 68 |
+
H H20 1 0.13767169 0.59894877 0.25229955 1 0 0.103322 0 0.989572 0 0 0.106398 0 1.062183 0 0 0.109249 0 1.061958 0 0 0.097222 0.104288 0 1.062528 0
|
| 69 |
+
H H21 1 0.57420065 0.48573401 0.81057414 1 0 0.085877 0 0.907378 0 0 0.0987 0 0.959309 0 0 0.101011 0 0.957663 0 0 0.12438 0.096964 0 0.96065 0
|
| 70 |
+
H H22 1 0.42579668 0.51427059 0.18942441 1 0 0.085877 0 0.907332 0 0 0.098684 0 0.959281 0 0 0.100995 0 0.957637 0 0 0.124379 0.096948 0 0.96062 0
|
| 71 |
+
H H23 1 0.52093657 0.90729016 0.27890182 1 0 0.091976 0 0.983152 0 0 0.098703 0 1.053315 0 0 0.101471 0 1.051646 0 0 0.096821 0.096594 0 1.054614 0
|
| 72 |
+
H H24 1 0.47908476 0.09270877 0.72109145 1 0 0.091958 0 0.98331 0 0 0.098677 0 1.053462 0 0 0.101442 0 1.051798 0 0 0.096803 0.096574 0 1.05475 0
|
| 73 |
+
H H25 1 0.52951290 0.02882591 0.11079211 1 0 0.115675 0 0.968278 0 0 0.123936 0 1.0283 0 0 0.126739 0 1.02804 0 0 0.106957 0.121944 0 1.028621 0
|
| 74 |
+
H H26 1 0.47047585 0.97119139 0.88920246 1 0 0.115695 0 0.968303 0 0 0.123944 0 1.028344 0 0 0.12675 0 1.028076 0 0 0.10693 0.121953 0 1.028666 0
|
| 75 |
+
H H27 1 0.30090628 0.07373446 0.00769320 1 0 0.076904 0 0.957626 0 0 0.08245 0 1.027668 0 0 0.084784 0 1.025681 0 0 0.112589 0.080737 0 1.029116 0
|
| 76 |
+
H H28 1 0.69906885 0.92627663 0.99231321 1 0 0.076872 0 0.957644 0 0 0.082394 0 1.027709 0 0 0.084718 0 1.025739 0 0 0.112583 0.080681 0 1.029152 0
|
| 77 |
+
H H29 1 0.07474738 0.87536673 0.22677857 1 0 0.078698 0 0.969818 0 0 0.082503 0 1.04624 0 0 0.085004 0 1.043962 0 0 0.105383 0.080653 0 1.047911 0
|
| 78 |
+
H H30 1 0.92526367 0.12462585 0.77322841 1 0 0.078779 0 0.969627 0 0 0.082573 0 1.046042 0 0 0.085076 0 1.043762 0 0 0.105424 0.080723 0 1.047715 0
|
| 79 |
+
C C31 1 0.82318571 0.75003356 0.72603077 1 0 0.137115 0 3.702973 0 0 0.106492 0 3.956993 0 0 0.112565 0 3.975978 0 0 0.053824 0.102499 0 3.943928 0
|
| 80 |
+
C C32 1 0.17682061 0.24997396 0.27396526 1 0 0.137097 0 3.703032 0 0 0.106449 0 3.957064 0 0 0.112523 0 3.976048 0 0 0.05371 0.102454 0 3.944 0
|
| 81 |
+
C C33 1 0.67295614 0.80538350 0.68861655 1 0 -0.109361 0 3.73644 0 0 -0.124018 0 3.990984 0 0 -0.130185 0 4.013931 0 0 -0.080579 -0.119967 0 3.975477 0
|
| 82 |
+
C C34 1 0.32704224 0.19462706 0.31137754 1 0 -0.109242 0 3.736355 0 0 -0.123924 0 3.990944 0 0 -0.130101 0 4.013899 0 0 -0.080533 -0.119874 0 3.975439 0
|
| 83 |
+
C C35 1 0.66563452 0.86024716 0.59045335 1 0 -0.00314 0 3.718619 0 0 -0.022031 0 3.972219 0 0 -0.019659 0 3.991122 0 0 -0.069602 -0.023261 0 3.959614 0
|
| 84 |
+
C C36 1 0.33436882 0.13975941 0.40954304 1 0 -0.003134 0 3.718435 0 0 -0.022026 0 3.972046 0 0 -0.019653 0 3.99095 0 0 -0.069605 -0.023258 0 3.959447 0
|
| 85 |
+
C C37 1 0.80695964 0.85743924 0.53302438 1 0 -0.136796 0 3.701643 0 0 -0.156126 0 3.947726 0 0 -0.162062 0 3.968357 0 0 -0.083358 -0.152443 0 3.934234 0
|
| 86 |
+
C C38 1 0.19305022 0.14256245 0.46697292 1 0 -0.136775 0 3.701604 0 0 -0.156061 0 3.947648 0 0 -0.162004 0 3.968284 0 0 -0.083348 -0.152376 0 3.934153 0
|
| 87 |
+
C C39 1 0.95386477 0.79671818 0.57515232 1 0 0.176449 0 3.732964 0 0 0.173205 0 3.971435 0 0 0.178756 0 3.992068 0 0 0.118481 0.16941 0 3.957588 0
|
| 88 |
+
C C40 1 0.04614157 0.20328630 0.42484696 1 0 0.176327 0 3.732497 0 0 0.17307 0 3.971104 0 0 0.178626 0 3.991733 0 0 0.118392 0.169274 0 3.957256 0
|
| 89 |
+
C C41 1 0.11056278 0.78272221 0.51741011 1 0 0.199884 0 3.755855 0 0 0.195401 0 3.998768 0 0 0.203272 0 4.017199 0 0 0.123409 0.190123 0 3.986268 0
|
| 90 |
+
C C42 1 0.88945174 0.21727668 0.48258511 1 0 0.200122 0 3.755248 0 0 0.195449 0 3.998448 0 0 0.20332 0 4.016874 0 0 0.123434 0.190172 0 3.985946 0
|
| 91 |
+
C C43 1 0.12299171 0.84237552 0.42028042 1 0 -0.173704 0 3.641843 0 0 -0.200448 0 3.892081 0 0 -0.207602 0 3.911461 0 0 -0.076837 -0.195892 0 3.879186 0
|
| 92 |
+
C C44 1 0.87702297 0.15761449 0.57972029 1 0 -0.173813 0 3.641607 0 0 -0.200495 0 3.891881 0 0 -0.207646 0 3.911259 0 0 -0.076915 -0.195942 0 3.878991 0
|
| 93 |
+
C C45 1 0.27550909 0.82256188 0.37090372 1 0 0.124869 0 3.754267 0 0 0.135189 0 3.986632 0 0 0.140529 0 4.009106 0 0 0.01493 0.131756 0 3.971817 0
|
| 94 |
+
C C46 1 0.72450841 0.17743182 0.62909906 1 0 0.124664 0 3.754184 0 0 0.13492 0 3.986628 0 0 0.140257 0 4.009105 0 0 0.014845 0.131484 0 3.97182 0
|
| 95 |
+
C C47 1 0.41096046 0.74428539 0.42137832 1 0 -0.169504 0 3.624269 0 0 -0.194818 0 3.868096 0 0 -0.201824 0 3.887464 0 0 -0.074842 -0.190486 0 3.855584 0
|
| 96 |
+
C C48 1 0.58905543 0.25569744 0.57861344 1 0 -0.169391 0 3.623701 0 0 -0.194674 0 3.867584 0 0 -0.201676 0 3.886956 0 0 -0.074761 -0.190342 0 3.855075 0
|
| 97 |
+
C C49 1 0.38977841 0.68877649 0.51879943 1 0 0.197201 0 3.764802 0 0 0.191748 0 4.01058 0 0 0.199457 0 4.029454 0 0 0.123227 0.186592 0 3.997768 0
|
| 98 |
+
C C50 1 0.61021781 0.31122080 0.48119320 1 0 0.197061 0 3.764591 0 0 0.191591 0 4.010393 0 0 0.199291 0 4.02926 0 0 0.123032 0.186436 0 3.99758 0
|
| 99 |
+
C C51 1 0.52649939 0.60720450 0.57878600 1 0 0.171307 0 3.740914 0 0 0.166468 0 3.984338 0 0 0.17209 0 4.005136 0 0 0.11677 0.162727 0 3.97017 0
|
| 100 |
+
C C52 1 0.47351462 0.39278470 0.42121205 1 0 0.171609 0 3.740764 0 0 0.166708 0 3.984245 0 0 0.172346 0 4.00501 0 0 0.116866 0.162961 0 3.97008 0
|
| 101 |
+
C C53 1 0.68464354 0.56216823 0.53790628 1 0 -0.132037 0 3.68195 0 0 -0.151304 0 3.9328 0 0 -0.15716 0 3.953758 0 0 -0.078933 -0.147584 0 3.918961 0
|
| 102 |
+
C C54 1 0.31537222 0.43780081 0.46209383 1 0 -0.132294 0 3.682022 0 0 -0.151422 0 3.932851 0 0 -0.157278 0 3.953801 0 0 -0.079002 -0.1477 0 3.91902 0
|
| 103 |
+
C C55 1 0.80695076 0.48732136 0.59843724 1 0 0.004501 0 3.704431 0 0 -0.014758 0 3.955006 0 0 -0.012011 0 3.974017 0 0 -0.067753 -0.016257 0 3.942201 0
|
| 104 |
+
C C56 1 0.19305676 0.51264576 0.40156449 1 0 0.004385 0 3.704461 0 0 -0.014951 0 3.955118 0 0 -0.012212 0 3.974145 0 0 -0.067819 -0.016467 0 3.94229 0
|
| 105 |
+
C C57 1 0.76990162 0.45917832 0.69811941 1 0 -0.108966 0 3.720827 0 0 -0.122316 0 3.973516 0 0 -0.128813 0 3.995886 0 0 -0.078797 -0.118083 0 3.958632 0
|
| 106 |
+
C C58 1 0.23009761 0.54081074 0.30188405 1 0 -0.108796 0 3.720803 0 0 -0.1222 0 3.97352 0 0 -0.128688 0 3.995893 0 0 -0.078741 -0.117971 0 3.95864 0
|
| 107 |
+
C C59 1 0.60979277 0.50615701 0.73322123 1 0 0.132767 0 3.71125 0 0 0.102883 0 3.962043 0 0 0.109034 0 3.980394 0 0 0.052528 0.098785 0 3.949672 0
|
| 108 |
+
C C60 1 0.39021010 0.49383687 0.26678055 1 0 0.132769 0 3.711291 0 0 0.102908 0 3.962116 0 0 0.10906 0 3.980472 0 0 0.052505 0.098809 0 3.949741 0
|
| 109 |
+
C C61 1 0.29254769 0.88616150 0.26906251 1 0 -0.010498 0 3.748364 0 0 0.012281 0 3.974112 0 0 0.006058 0 3.997817 0 0 -0.004677 0.016025 0 3.958382 0
|
| 110 |
+
C C62 1 0.70744820 0.11383812 0.73094040 1 0 -0.010474 0 3.748537 0 0 0.012395 0 3.974166 0 0 0.006173 0 3.997871 0 0 -0.004645 0.01614 0 3.958438 0
|
| 111 |
+
C C63 1 0.42401808 0.92660518 0.23320639 1 0 -0.030256 0 3.68173 0 0 -0.055087 0 3.921093 0 0 -0.051799 0 3.940163 0 0 -0.061067 -0.056824 0 3.908121 0
|
| 112 |
+
C C64 1 0.57598211 0.07339271 0.76679220 1 0 -0.030203 0 3.682174 0 0 -0.055026 0 3.921482 0 0 -0.051734 0 3.94055 0 0 -0.061029 -0.056764 0 3.908514 0
|
| 113 |
+
C C65 1 0.42987307 0.99415036 0.13858043 1 0 -0.115976 0 3.720499 0 0 -0.122374 0 3.962789 0 0 -0.130556 0 3.985371 0 0 -0.081794 -0.117203 0 3.947507 0
|
| 114 |
+
C C66 1 0.57010931 0.00586601 0.86141477 1 0 -0.115919 0 3.720469 0 0 -0.122341 0 3.962765 0 0 -0.130523 0 3.985342 0 0 -0.081738 -0.117173 0 3.947488 0
|
| 115 |
+
C C67 1 0.30521572 0.01836346 0.08142371 1 0 0.130897 0 3.700786 0 0 0.098625 0 3.949511 0 0 0.105914 0 3.968367 0 0 0.049847 0.094101 0 3.936449 0
|
| 116 |
+
C C68 1 0.69476693 0.98165165 0.91857730 1 0 0.130855 0 3.700526 0 0 0.098629 0 3.949226 0 0 0.105924 0 3.968073 0 0 0.049828 0.094107 0 3.93616 0
|
| 117 |
+
C C69 1 0.17549902 0.91063767 0.20488581 1 0 0.096558 0 3.666875 0 0 0.059517 0 3.914115 0 0 0.066566 0 3.932569 0 0 0.052425 0.05501 0 3.9017 0
|
| 118 |
+
C C70 1 0.82449672 0.08936776 0.79511558 1 0 0.096493 0 3.666595 0 0 0.05944 0 3.913838 0 0 0.066489 0 3.93229 0 0 0.052349 0.054932 0 3.901425 0
|
| 119 |
+
C C71 1 0.80551911 0.64520582 0.28281558 1 0 0.293931 0 4.081506 0 0 0.277447 0 4.380427 0 0 0.300554 0 4.392646 0 0 0.131364 0.261698 0 4.371692 0
|
| 120 |
+
C C72 1 0.19446836 0.35480073 0.71718417 1 0 0.294074 0 4.080652 0 0 0.277607 0 4.379573 0 0 0.300723 0 4.391785 0 0 0.131432 0.261853 0 4.370844 0
|
| 121 |
+
C C73 1 0.89245047 0.30596579 0.03920646 1 0 0.328985 0 4.021403 0 0 0.309387 0 4.317126 0 0 0.332798 0 4.330442 0 0 0.1498 0.293481 0 4.307644 0
|
| 122 |
+
C C74 1 0.10753791 0.69404334 0.96079849 1 0 0.328822 0 4.020787 0 0 0.309231 0 4.316538 0 0 0.332643 0 4.329855 0 0 0.149646 0.293325 0 4.307057 0
|
| 123 |
+
C C75 1 0.77435987 0.07102910 0.19482079 1 0 0.308951 0 4.009881 0 0 0.289068 0 4.313329 0 0 0.310579 0 4.327653 0 0 0.143305 0.274175 0 4.303449 0
|
| 124 |
+
C C76 1 0.22564110 0.92897416 0.80518474 1 0 0.308826 0 4.010164 0 0 0.288935 0 4.313619 0 0 0.310451 0 4.327952 0 0 0.143231 0.27404 0 4.303736 0
|
| 125 |
+
S S77 1 0.82666720 0.76771649 0.31287689 1 0 -0.379265 0 2.121529 0 0 -0.355795 0 2.436339 0 0 -0.372745 0 2.432148 0 0 -0.161917 -0.342985 0 2.438478 0
|
| 126 |
+
S S78 1 0.17331923 0.23228718 0.68712335 1 0 -0.379168 0 2.12154 0 0 -0.355716 0 2.436344 0 0 -0.372664 0 2.432156 0 0 -0.161855 -0.342906 0 2.43848 0
|
| 127 |
+
S S79 1 0.02153695 0.74372959 0.06136826 1 0 -0.339344 0 2.137327 0 0 -0.310978 0 2.444892 0 0 -0.328852 0 2.438547 0 0 -0.149637 -0.298631 0 2.448847 0
|
| 128 |
+
S S80 1 0.97844564 0.25628230 0.93863957 1 0 -0.339494 0 2.137522 0 0 -0.31113 0 2.445083 0 0 -0.329012 0 2.438757 0 0 -0.149783 -0.298776 0 2.449024 0
|
| 129 |
+
S S81 1 0.75908981 0.09942845 0.30402118 1 0 -0.362232 0 2.167168 0 0 -0.33544 0 2.49896 0 0 -0.35119 0 2.492312 0 0 -0.147766 -0.323548 0 2.502755 0
|
| 130 |
+
S S82 1 0.24092598 0.90057935 0.69598607 1 0 -0.362065 0 2.167254 0 0 -0.335268 0 2.499049 0 0 -0.351013 0 2.492398 0 0 -0.147699 -0.32338 0 2.502846 0
|
| 131 |
+
N N83 1 0.95931009 0.74531296 0.67080209 1 0 -0.347547 0 3.249279 0 0 -0.278297 0 3.508633 0 0 -0.296424 0 3.527859 0 0 -0.320952 -0.265757 0 3.495308 0
|
| 132 |
+
N N84 1 0.04069083 0.25469943 0.32919295 1 0 -0.347431 0 3.248669 0 0 -0.278139 0 3.508001 0 0 -0.296264 0 3.527226 0 0 -0.320806 -0.265598 0 3.494673 0
|
| 133 |
+
N N85 1 0.24231790 0.70833010 0.56374876 1 0 -0.383087 0 3.272599 0 0 -0.318195 0 3.522955 0 0 -0.336176 0 3.540072 0 0 -0.327355 -0.305797 0 3.510965 0
|
| 134 |
+
N N86 1 0.75769230 0.29167662 0.43624355 1 0 -0.383087 0 3.272015 0 0 -0.318054 0 3.52236 0 0 -0.336046 0 3.53951 0 0 -0.327173 -0.305661 0 3.510379 0
|
| 135 |
+
N N87 1 0.49154199 0.57792721 0.67538060 1 0 -0.35281 0 3.263015 0 0 -0.282319 0 3.522555 0 0 -0.300537 0 3.54178 0 0 -0.321225 -0.270011 0 3.509291 0
|
| 136 |
+
N N88 1 0.50845757 0.42207731 0.32461921 1 0 -0.352953 0 3.263071 0 0 -0.282458 0 3.522644 0 0 -0.300682 0 3.541868 0 0 -0.321256 -0.270149 0 3.509381 0
|
| 137 |
+
N N89 1 0.18235727 0.97480118 0.11362002 1 0 -0.315416 0 3.288908 0 0 -0.235628 0 3.546939 0 0 -0.256505 0 3.569505 0 0 -0.325243 -0.221441 0 3.531209 0
|
| 138 |
+
N N90 1 0.81763753 0.02521635 0.88638746 1 0 -0.315419 0 3.28865 0 0 -0.23564 0 3.54669 0 0 -0.256515 0 3.569251 0 0 -0.325213 -0.22145 0 3.530957 0
|
| 139 |
+
N N91 1 0.78586754 0.55664249 0.26165092 1 0 -0.567206 0 2.893467 0 0 -0.507788 0 3.171263 0 0 -0.529565 0 3.174185 0 0 -0.421628 -0.492786 0 3.169097 0
|
| 140 |
+
N N92 1 0.21412898 0.44337876 0.73835802 1 0 -0.567463 0 2.892738 0 0 -0.508053 0 3.170585 0 0 -0.529837 0 3.173499 0 0 -0.421734 -0.493045 0 3.168423 0
|
| 141 |
+
N N93 1 0.83014032 0.34428942 0.11143492 1 0 -0.559283 0 2.931849 0 0 -0.491424 0 3.205444 0 0 -0.514649 0 3.208467 0 0 -0.414441 -0.475901 0 3.203374 0
|
| 142 |
+
N N94 1 0.16984914 0.65572574 0.88856414 1 0 -0.559301 0 2.931378 0 0 -0.491455 0 3.20499 0 0 -0.514681 0 3.208014 0 0 -0.414441 -0.475934 0 3.202922 0
|
| 143 |
+
N N95 1 0.78437978 0.05014725 0.11535231 1 0 -0.544246 0 2.853099 0 0 -0.491691 0 3.123685 0 0 -0.51206 0 3.13094 0 0 -0.398258 -0.477677 0 3.118721 0
|
| 144 |
+
N N96 1 0.21560586 0.94987003 0.88466157 1 0 -0.544238 0 2.853208 0 0 -0.49168 0 3.123814 0 0 -0.512058 0 3.131078 0 0 -0.398208 -0.477663 0 3.118849 0
|
qmof_database/relaxed_structures/qmof-43df29f.cif
ADDED
|
@@ -0,0 +1,88 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnPH6C2NO3
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.54253318
|
| 5 |
+
_cell_length_b 8.12827954
|
| 6 |
+
_cell_length_c 9.41920107
|
| 7 |
+
_cell_angle_alpha 90.00006162
|
| 8 |
+
_cell_angle_beta 89.99994779
|
| 9 |
+
_cell_angle_gamma 107.70935718
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnPH6C2NO3
|
| 12 |
+
_chemical_formula_sum 'Zn4 P4 H24 C8 N4 O12'
|
| 13 |
+
_cell_volume 550.10537958
|
| 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 0.35956938 0.79335100 0.66723304 1 0 0.718623 0.955072 0 2.303744 0
|
| 34 |
+
Zn Zn1 1 0.64041663 0.70664802 0.16722553 1 0 0.718693 0.955058 0 2.303496 0
|
| 35 |
+
Zn Zn2 1 0.64042137 0.20665220 0.33277332 1 0 0.718711 0.955081 0 2.303458 0
|
| 36 |
+
Zn Zn3 1 0.35956929 0.29334875 0.83276490 1 0 0.718631 0.955086 0 2.303661 0
|
| 37 |
+
P P4 1 0.27647239 0.64316771 0.97342352 1 0 0.274684 1.203283 0 5.531103 0
|
| 38 |
+
P P5 1 0.72352876 0.85683794 0.47339910 1 0 0.274557 1.203125 0 5.531594 0
|
| 39 |
+
P P6 1 0.72352586 0.35683412 0.02660408 1 0 0.274579 1.203299 0 5.531477 0
|
| 40 |
+
P P7 1 0.27647476 0.14316772 0.52657541 1 0 0.274672 1.203205 0 5.531305 0
|
| 41 |
+
H H8 1 0.94563666 0.66086378 0.64336770 1 0 0.104923 0.086414 0 0.995332 0
|
| 42 |
+
H H9 1 0.05437227 0.83914015 0.14337133 1 0 0.104944 0.086464 0 0.995245 0
|
| 43 |
+
H H10 1 0.05436950 0.33914574 0.35663441 1 0 0.104932 0.086369 0 0.995345 0
|
| 44 |
+
H H11 1 0.94563173 0.16085125 0.85662866 1 0 0.104923 0.086421 0 0.995303 0
|
| 45 |
+
H H12 1 0.00076901 0.51007704 0.75848494 1 0 0.108149 0.091537 0 1.025653 0
|
| 46 |
+
H H13 1 0.99922702 0.98993622 0.25848911 1 0 0.108151 0.091527 0 1.025589 0
|
| 47 |
+
H H14 1 0.99923141 0.48993513 0.24150868 1 0 0.108152 0.091488 0 1.025701 0
|
| 48 |
+
H H15 1 0.00077652 0.01006166 0.74151300 1 0 0.108185 0.091574 0 1.025758 0
|
| 49 |
+
H H16 1 0.22550462 0.47807556 0.59572264 1 0 0.291235 0.256772 0 0.992879 0
|
| 50 |
+
H H17 1 0.77449330 0.02192637 0.09572124 1 0 0.291235 0.256754 0 0.992739 0
|
| 51 |
+
H H18 1 0.77449229 0.52193406 0.40427205 1 0 0.291235 0.256783 0 0.992843 0
|
| 52 |
+
H H19 1 0.22551200 0.97807279 0.90427875 1 0 0.291278 0.256772 0 0.99288 0
|
| 53 |
+
H H20 1 0.29583687 0.62019280 0.37541418 1 0 0.111953 0.108948 0 0.996524 0
|
| 54 |
+
H H21 1 0.70416967 0.87980492 0.87541410 1 0 0.111967 0.108989 0 0.996553 0
|
| 55 |
+
H H22 1 0.70416222 0.37982327 0.62458368 1 0 0.111948 0.108939 0 0.996518 0
|
| 56 |
+
H H23 1 0.29583917 0.12018902 0.12458589 1 0 0.111943 0.108945 0 0.996508 0
|
| 57 |
+
H H24 1 0.12771299 0.72808797 0.40780451 1 0 0.104968 0.085913 0 0.991114 0
|
| 58 |
+
H H25 1 0.87229528 0.77191106 0.90780421 1 0 0.104975 0.08593 0 0.991067 0
|
| 59 |
+
H H26 1 0.87228171 0.27192297 0.59219867 1 0 0.104948 0.085795 0 0.99102 0
|
| 60 |
+
H H27 1 0.12771003 0.22808421 0.09219684 1 0 0.104946 0.085861 0 0.991021 0
|
| 61 |
+
H H28 1 0.09513634 0.63756093 0.01530304 1 0 0.082152 -0.132078 0 1.039618 0
|
| 62 |
+
H H29 1 0.90486787 0.86243644 0.51529537 1 0 0.082144 -0.13203 0 1.039538 0
|
| 63 |
+
H H30 1 0.90486851 0.36244083 0.98470545 1 0 0.082114 -0.132094 0 1.039503 0
|
| 64 |
+
H H31 1 0.09513743 0.13756272 0.48469719 1 0 0.082124 -0.132087 0 1.039632 0
|
| 65 |
+
C C32 1 0.98718061 0.54241764 0.64696879 1 0 -0.076749 -0.055954 0 3.873836 0
|
| 66 |
+
C C33 1 0.01281950 0.95758769 0.14696406 1 0 -0.076719 -0.05603 0 3.873954 0
|
| 67 |
+
C C34 1 0.01281763 0.45758807 0.35303120 1 0 -0.07671 -0.055805 0 3.873922 0
|
| 68 |
+
C C35 1 0.98718405 0.04240631 0.85302956 1 0 -0.076707 -0.055929 0 3.873915 0
|
| 69 |
+
C C36 1 0.15968833 0.60602530 0.42376333 1 0 -0.076576 -0.057855 0 3.866359 0
|
| 70 |
+
C C37 1 0.84031730 0.89396989 0.92376742 1 0 -0.076584 -0.05794 0 3.866366 0
|
| 71 |
+
C C38 1 0.84030595 0.39398046 0.57623029 1 0 -0.076502 -0.057621 0 3.866086 0
|
| 72 |
+
C C39 1 0.15968758 0.10602020 0.07623682 1 0 -0.076534 -0.057768 0 3.866231 0
|
| 73 |
+
N N40 1 0.17332340 0.58072938 0.57917777 1 0 -0.487072 -0.348215 0 3.499007 0
|
| 74 |
+
N N41 1 0.82667856 0.91926549 0.07917775 1 0 -0.487106 -0.348082 0 3.498915 0
|
| 75 |
+
N N42 1 0.82667529 0.41927374 0.42081903 1 0 -0.487121 -0.348253 0 3.499058 0
|
| 76 |
+
N N43 1 0.17332676 0.08072589 0.92082011 1 0 -0.487177 -0.348251 0 3.498961 0
|
| 77 |
+
O O44 1 0.34663165 0.80382105 0.87636650 1 0 -0.379908 -0.717003 0 2.32353 0
|
| 78 |
+
O O45 1 0.65337355 0.69618446 0.37636640 1 0 -0.379872 -0.717026 0 2.323965 0
|
| 79 |
+
O O46 1 0.65337894 0.19617417 0.12363243 1 0 -0.379838 -0.717031 0 2.323966 0
|
| 80 |
+
O O47 1 0.34663174 0.30381859 0.62363253 1 0 -0.379882 -0.716974 0 2.323587 0
|
| 81 |
+
O O48 1 0.38341481 0.66150490 0.11347688 1 0 -0.386201 -0.719108 0 2.370038 0
|
| 82 |
+
O O49 1 0.61658181 0.83849783 0.61348744 1 0 -0.386336 -0.719328 0 2.369415 0
|
| 83 |
+
O O50 1 0.61657948 0.33849308 0.88651780 1 0 -0.386307 -0.719321 0 2.369416 0
|
| 84 |
+
O O51 1 0.38341599 0.16150270 0.38652423 1 0 -0.386191 -0.719089 0 2.370138 0
|
| 85 |
+
O O52 1 0.25328966 0.47487667 0.89242826 1 0 -0.39022 -0.757725 0 2.441496 0
|
| 86 |
+
O O53 1 0.74670582 0.02511523 0.39243113 1 0 -0.390055 -0.757491 0 2.442131 0
|
| 87 |
+
O O54 1 0.74668751 0.52509816 0.10758235 1 0 -0.390082 -0.757625 0 2.442236 0
|
| 88 |
+
O O55 1 0.25328849 0.97487498 0.60756886 1 0 -0.390226 -0.757693 0 2.441499 0
|
qmof_database/relaxed_structures/qmof-45780fc.cif
ADDED
|
@@ -0,0 +1,195 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Zn4H24C36N4O13
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 18.37562083
|
| 5 |
+
_cell_length_b 18.37562825
|
| 6 |
+
_cell_length_c 25.22493465
|
| 7 |
+
_cell_angle_alpha 68.64255177
|
| 8 |
+
_cell_angle_beta 68.64267056
|
| 9 |
+
_cell_angle_gamma 90.00708456
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Zn4H24C36N4O13
|
| 12 |
+
_chemical_formula_sum 'Zn8 H48 C72 N8 O26'
|
| 13 |
+
_cell_volume 7300.81443457
|
| 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 0.22724472 0.63704154 0.55284516 1 1.314473 0 0.670972 0.96475 0 2.373075 0
|
| 35 |
+
Zn Zn1 1 0.78002087 0.36298966 0.44716014 1 1.318482 0 0.67093 0.964325 0 2.373786 0
|
| 36 |
+
Zn Zn2 1 0.63701310 0.21997941 0.55283932 1 1.318424 0 0.670889 0.964319 0 2.373972 0
|
| 37 |
+
Zn Zn3 1 0.36295395 0.77275271 0.44715819 1 1.314483 0 0.670922 0.964702 0 2.373081 0
|
| 38 |
+
Zn Zn4 1 0.21992092 0.81018175 0.55283501 1 1.307055 0 0.670689 0.963959 0 2.37362 0
|
| 39 |
+
Zn Zn5 1 0.77282419 0.18983000 0.44716392 1 1.305558 0 0.670501 0.963891 0 2.374212 0
|
| 40 |
+
Zn Zn6 1 0.81016843 0.22717597 0.55283384 1 1.305563 0 0.670483 0.963865 0 2.37437 0
|
| 41 |
+
Zn Zn7 1 0.18981902 0.78007702 0.44716689 1 1.306888 0 0.670669 0.963966 0 2.373672 0
|
| 42 |
+
H H8 1 0.95860416 0.44852855 0.25795530 1 0.079341 0 0.104726 0.108801 0 0.994642 0
|
| 43 |
+
H H9 1 0.21905405 0.55443357 0.74198471 1 0.092024 0 0.104467 0.108742 0 0.993889 0
|
| 44 |
+
H H10 1 0.44556851 0.78095039 0.25801393 1 0.092383 0 0.104449 0.108767 0 0.993861 0
|
| 45 |
+
H H11 1 0.55147342 0.04139917 0.74204565 1 0.079483 0 0.104724 0.108778 0 0.994648 0
|
| 46 |
+
H H12 1 0.78348380 0.29356101 0.25793157 1 0.069318 0 0.104465 0.108501 0 0.995033 0
|
| 47 |
+
H H13 1 0.03890523 0.70356920 0.74203686 1 0.075944 0 0.10433 0.108277 0 0.99473 0
|
| 48 |
+
H H14 1 0.29643092 0.96109594 0.25796591 1 0.075874 0 0.104326 0.108232 0 0.99481 0
|
| 49 |
+
H H15 1 0.70644153 0.21651982 0.74206757 1 0.069197 0 0.104443 0.108464 0 0.995026 0
|
| 50 |
+
H H16 1 0.07325617 0.45720073 0.57062949 1 0.091095 0 0.10863 0.114184 0 0.993121 0
|
| 51 |
+
H H17 1 0.93035415 0.54722628 0.42987009 1 0.100293 0 0.108651 0.114091 0 0.992934 0
|
| 52 |
+
H H18 1 0.45716421 0.35612626 0.57063636 1 0.128361 0 0.108812 0.114111 0 0.99295 0
|
| 53 |
+
H H19 1 0.54720042 0.63982138 0.42989700 1 0.121428 0 0.108855 0.114352 0 0.992998 0
|
| 54 |
+
H H20 1 0.35610086 0.97213725 0.57064105 1 0.107938 0 0.108733 0.114332 0 0.993332 0
|
| 55 |
+
H H21 1 0.63977545 0.02294714 0.42985923 1 0.086145 0 0.10866 0.114304 0 0.993568 0
|
| 56 |
+
H H22 1 0.97219570 0.07323054 0.57062602 1 0.094458 0 0.108659 0.114222 0 0.992943 0
|
| 57 |
+
H H23 1 0.02298131 0.93036927 0.42982930 1 0.09955 0 0.108498 0.113723 0 0.992949 0
|
| 58 |
+
H H24 1 0.64387089 0.54283943 0.42936549 1 0.12845 0 0.108796 0.114047 0 0.993011 0
|
| 59 |
+
H H25 1 0.36017830 0.45279336 0.57010602 1 0.121373 0 0.108803 0.11428 0 0.993035 0
|
| 60 |
+
H H26 1 0.02786719 0.64390038 0.42936028 1 0.107978 0 0.108759 0.114384 0 0.993271 0
|
| 61 |
+
H H27 1 0.97704911 0.36022239 0.57014166 1 0.086169 0 0.108685 0.114333 0 0.993465 0
|
| 62 |
+
H H28 1 0.92677094 0.02780279 0.42937082 1 0.094251 0 0.108652 0.114156 0 0.992954 0
|
| 63 |
+
H H29 1 0.06963122 0.97702205 0.57017089 1 0.099825 0 0.108486 0.11374 0 0.992942 0
|
| 64 |
+
H H30 1 0.54279659 0.92674047 0.42937287 1 0.091136 0 0.108615 0.114203 0 0.99299 0
|
| 65 |
+
H H31 1 0.45277866 0.06964737 0.57012953 1 0.100276 0 0.108661 0.11408 0 0.992906 0
|
| 66 |
+
H H32 1 0.01853117 0.50324634 0.14307754 1 0.021274 0 0.098763 0.100758 0 1.000926 0
|
| 67 |
+
H H33 1 0.16415709 0.49995780 0.85681861 1 0.051851 0 0.09821 0.100226 0 0.999972 0
|
| 68 |
+
H H34 1 0.50004375 0.83585032 0.14318067 1 0.052038 0 0.098259 0.100304 0 0.999968 0
|
| 69 |
+
H H35 1 0.49675031 0.98147381 0.85692377 1 0.02125 0 0.098763 0.100794 0 1.000918 0
|
| 70 |
+
H H36 1 0.83841833 0.35369619 0.14306830 1 0.051585 0 0.098349 0.099968 0 1.000983 0
|
| 71 |
+
H H37 1 0.97900803 0.64320835 0.85688988 1 0.056763 0 0.098327 0.100194 0 1.000471 0
|
| 72 |
+
H H38 1 0.35678940 0.02099445 0.14311337 1 0.056836 0 0.098294 0.100165 0 1.000495 0
|
| 73 |
+
H H39 1 0.64630377 0.16158863 0.85693046 1 0.051366 0 0.098343 0.099917 0 1.001111 0
|
| 74 |
+
H H40 1 0.02512638 0.31133313 0.05533963 1 0.397523 0 0.286662 0.270209 0 0.965721 0
|
| 75 |
+
H H41 1 0.93570820 0.30447937 0.05674648 1 0.391009 0 0.28502 0.264095 0 0.974677 0
|
| 76 |
+
H H42 1 0.07462172 0.69049167 0.94468499 1 0.394133 0 0.286728 0.270192 0 0.965855 0
|
| 77 |
+
H H43 1 0.98647235 0.69412516 0.94322920 1 0.387252 0 0.285351 0.264479 0 0.975177 0
|
| 78 |
+
H H44 1 0.30951077 0.92538764 0.05531558 1 0.393881 0 0.286633 0.270048 0 0.965931 0
|
| 79 |
+
H H45 1 0.30587274 0.01353515 0.05677300 1 0.387061 0 0.28533 0.26446 0 0.975251 0
|
| 80 |
+
H H46 1 0.68866868 0.97488545 0.94464778 1 0.397416 0 0.286631 0.270116 0 0.965513 0
|
| 81 |
+
H H47 1 0.69551887 0.06429179 0.94326594 1 0.391011 0 0.285037 0.263961 0 0.974853 0
|
| 82 |
+
H H48 1 0.91951640 0.63326942 0.05539663 1 0.390408 0 0.28671 0.270476 0 0.965782 0
|
| 83 |
+
H H49 1 0.00757800 0.63886140 0.05670328 1 0.393417 0 0.285542 0.264423 0 0.975386 0
|
| 84 |
+
H H50 1 0.98070729 0.36484640 0.94469878 1 0.38926 0 0.28682 0.270821 0 0.965591 0
|
| 85 |
+
H H51 1 0.07033066 0.36261829 0.94319786 1 0.378545 0 0.285556 0.264827 0 0.974836 0
|
| 86 |
+
H H52 1 0.63512245 0.01929894 0.05533470 1 0.389478 0 0.286775 0.270781 0 0.965803 0
|
| 87 |
+
H H53 1 0.63741593 0.92970889 0.05676719 1 0.37934 0 0.285418 0.264668 0 0.974962 0
|
| 88 |
+
H H54 1 0.36673173 0.08049441 0.94460271 1 0.390908 0 0.286689 0.270485 0 0.965841 0
|
| 89 |
+
H H55 1 0.36113643 0.99243154 0.94329963 1 0.384131 0 0.285487 0.264373 0 0.975555 0
|
| 90 |
+
C C56 1 0.93325777 0.42735341 0.23235491 1 -0.135498 0 -0.087968 -0.098262 0 3.994595 0
|
| 91 |
+
C C57 1 0.16699964 0.57433534 0.76757038 1 -0.088006 0 -0.087998 -0.099181 0 3.994039 0
|
| 92 |
+
C C58 1 0.52824050 0.57751588 0.46031905 1 -0.029595 0 -0.080465 -0.093261 0 3.970793 0
|
| 93 |
+
C C59 1 0.41829703 0.98394924 0.53993824 1 0.025723 0 -0.080292 -0.092296 0 3.972442 0
|
| 94 |
+
C C60 1 0.57747426 0.01146598 0.46028735 1 -0.010847 0 -0.079666 -0.092159 0 3.971664 0
|
| 95 |
+
C C61 1 0.98400299 0.04172813 0.53992865 1 0.059866 0 -0.079737 -0.091791 0 3.972335 0
|
| 96 |
+
C C62 1 0.01151857 0.96223554 0.46026100 1 -0.103329 0 -0.079558 -0.091352 0 3.971391 0
|
| 97 |
+
C C63 1 0.58167609 0.52393255 0.46008114 1 -0.027338 0 -0.079814 -0.090303 0 3.969066 0
|
| 98 |
+
C C64 1 0.42248172 0.47175292 0.53968545 1 -0.029755 0 -0.080407 -0.093127 0 3.970527 0
|
| 99 |
+
C C65 1 0.01605370 0.58170406 0.46006332 1 0.025763 0 -0.080315 -0.09236 0 3.972527 0
|
| 100 |
+
C C66 1 0.98853052 0.42252613 0.53971275 1 -0.010741 0 -0.079651 -0.0921 0 3.971694 0
|
| 101 |
+
C C67 1 0.95827403 0.01599805 0.46006871 1 0.059996 0 -0.079739 -0.091714 0 3.972423 0
|
| 102 |
+
C C68 1 0.42566668 0.83300406 0.23242993 1 -0.088295 0 -0.088059 -0.099166 0 3.994015 0
|
| 103 |
+
C C69 1 0.03776761 0.98848239 0.53973746 1 -0.103576 0 -0.079556 -0.091437 0 3.971406 0
|
| 104 |
+
C C70 1 0.52388644 0.95821394 0.46009249 1 -0.015263 0 -0.080026 -0.091852 0 3.971916 0
|
| 105 |
+
C C71 1 0.47174595 0.03776856 0.53970682 1 -0.069199 0 -0.079898 -0.092188 0 3.970434 0
|
| 106 |
+
C C72 1 0.04178423 0.47610963 0.53991035 1 -0.015541 0 -0.080068 -0.091821 0 3.971695 0
|
| 107 |
+
C C73 1 0.96223149 0.52825732 0.46029275 1 -0.069377 0 -0.07984 -0.092069 0 3.970299 0
|
| 108 |
+
C C74 1 0.47607052 0.41832347 0.53992023 1 -0.027302 0 -0.079901 -0.090507 0 3.969328 0
|
| 109 |
+
C C75 1 0.57264753 0.06674472 0.76764656 1 -0.135567 0 -0.087953 -0.098176 0 3.994724 0
|
| 110 |
+
C C76 1 0.94832298 0.44834969 0.50001431 1 -0.036837 0 -0.013816 -0.029734 0 3.965454 0
|
| 111 |
+
C C77 1 0.83442424 0.34033399 0.23232877 1 -0.126439 0 -0.087846 -0.097879 0 3.993885 0
|
| 112 |
+
C C78 1 0.05597050 0.55595098 0.49998702 1 -0.059119 0 -0.013888 -0.031719 0 3.966502 0
|
| 113 |
+
C C79 1 0.44832465 0.55167347 0.50000030 1 -0.137462 0 -0.013436 -0.029621 0 3.965157 0
|
| 114 |
+
C C80 1 0.55592396 0.44407416 0.50000267 1 0.002852 0 -0.014191 -0.03298 0 3.96475 0
|
| 115 |
+
C C81 1 0.55165157 0.05167442 0.49998727 1 -0.03777 0 -0.013807 -0.029519 0 3.965196 0
|
| 116 |
+
C C82 1 0.44404907 0.94403041 0.50001239 1 -0.059112 0 -0.01385 -0.031697 0 3.966548 0
|
| 117 |
+
C C83 1 0.05167540 0.94832600 0.49999922 1 0.051148 0 -0.014318 -0.03019 0 3.966577 0
|
| 118 |
+
C C84 1 0.94408668 0.05591373 0.49999919 1 -0.099556 0 -0.014271 -0.032063 0 3.967278 0
|
| 119 |
+
C C85 1 0.06535965 0.65807614 0.76761895 1 -0.073362 0 -0.087695 -0.097359 0 3.993894 0
|
| 120 |
+
C C86 1 0.34192447 0.93464183 0.23238275 1 -0.073421 0 -0.087716 -0.097213 0 3.993888 0
|
| 121 |
+
C C87 1 0.65966806 0.16558017 0.76767044 1 -0.12655 0 -0.087827 -0.097796 0 3.993943 0
|
| 122 |
+
C C88 1 0.93267323 0.43267827 0.13467504 1 0.070721 0 -0.001414 0.108414 0 3.9724 0
|
| 123 |
+
C C89 1 0.06738944 0.56737164 0.86528288 1 0.065294 0 -0.001603 0.107469 0 3.974651 0
|
| 124 |
+
C C90 1 0.43262955 0.93261814 0.13471816 1 0.065316 0 -0.001637 0.10734 0 3.97462 0
|
| 125 |
+
C C91 1 0.56732143 0.06733408 0.86532527 1 0.070797 0 -0.001336 0.108582 0 3.972279 0
|
| 126 |
+
C C92 1 0.96612088 0.45832819 0.16803838 1 0.094742 0 -0.090965 -0.125726 0 3.994091 0
|
| 127 |
+
C C93 1 0.13557628 0.54345538 0.83188378 1 0.019029 0 -0.090181 -0.123992 0 3.993171 0
|
| 128 |
+
C C94 1 0.45654647 0.86443126 0.16811566 1 0.019145 0 -0.090139 -0.124105 0 3.99306 0
|
| 129 |
+
C C95 1 0.54167006 0.03388202 0.83196349 1 0.094493 0 -0.090963 -0.125845 0 3.994159 0
|
| 130 |
+
C C96 1 0.86586844 0.37368487 0.16801312 1 0.128357 0 -0.090288 -0.124506 0 3.99413 0
|
| 131 |
+
C C97 1 0.03251533 0.62464929 0.83194262 1 0.063165 0 -0.090224 -0.125074 0 3.994957 0
|
| 132 |
+
C C98 1 0.37534843 0.96748775 0.16806005 1 0.062958 0 -0.090154 -0.125028 0 3.995024 0
|
| 133 |
+
C C99 1 0.62631575 0.13413645 0.83198567 1 0.12887 0 -0.090343 -0.124598 0 3.994566 0
|
| 134 |
+
C C100 1 0.86750026 0.36748408 0.26502588 1 0.0222 0 -0.022296 -0.037282 0 3.993487 0
|
| 135 |
+
C C101 1 0.13250383 0.63255277 0.73491612 1 0.009882 0 -0.022132 -0.036994 0 3.993405 0
|
| 136 |
+
C C102 1 0.36745068 0.86749860 0.26508467 1 0.009872 0 -0.022116 -0.037099 0 3.993439 0
|
| 137 |
+
C C103 1 0.63251806 0.13250083 0.73497428 1 0.022167 0 -0.022283 -0.03731 0 3.993407 0
|
| 138 |
+
C C104 1 0.98550454 0.41760078 0.03261159 1 0.294373 0 0.069966 0.122732 0 4.028475 0
|
| 139 |
+
C C105 1 0.01574947 0.58244455 0.96736906 1 0.241078 0 0.070495 0.123447 0 4.027697 0
|
| 140 |
+
C C106 1 0.41755613 0.98426517 0.03263257 1 0.2411 0 0.070584 0.123261 0 4.02772 0
|
| 141 |
+
C C107 1 0.58239948 0.01450658 0.96738892 1 0.294769 0 0.070013 0.122648 0 4.028438 0
|
| 142 |
+
C C108 1 0.98197995 0.54981174 0.03261673 1 0.367985 0 0.070318 0.123756 0 4.029982 0
|
| 143 |
+
C C109 1 0.01700263 0.45019432 0.96735620 1 0.362316 0 0.071155 0.125091 0 4.027868 0
|
| 144 |
+
C C110 1 0.54980545 0.98300837 0.03264543 1 0.362254 0 0.071259 0.125097 0 4.027989 0
|
| 145 |
+
C C111 1 0.45018816 0.01802959 0.96738473 1 0.368171 0 0.070178 0.123717 0 4.029886 0
|
| 146 |
+
C C112 1 0.03309065 0.53301789 0.93397182 1 0.005603 0 -0.005282 -0.066125 0 3.937857 0
|
| 147 |
+
C C113 1 0.96703236 0.46701813 0.06599539 1 -0.053623 0 -0.005331 -0.066165 0 3.937603 0
|
| 148 |
+
C C114 1 0.53298123 0.03297566 0.93400538 1 -0.05395 0 -0.005422 -0.066208 0 3.937623 0
|
| 149 |
+
C C115 1 0.46698216 0.96692321 0.06602990 1 0.005426 0 -0.005346 -0.065916 0 3.937883 0
|
| 150 |
+
C C116 1 0.33297159 0.83306827 0.33386084 1 1.495884 0 0.225291 0.60622 0 4.160315 0
|
| 151 |
+
C C117 1 0.66698118 0.16693886 0.66619696 1 1.497622 0 0.225274 0.606396 0 4.161899 0
|
| 152 |
+
C C118 1 0.83306258 0.33302270 0.33380336 1 1.497668 0 0.225248 0.606359 0 4.161917 0
|
| 153 |
+
C C119 1 0.16693205 0.66702944 0.66614058 1 1.495974 0 0.225348 0.606269 0 4.160175 0
|
| 154 |
+
C C120 1 0.39081407 0.60917600 0.50000295 1 1.54813 0 0.228268 0.603192 0 4.16575 0
|
| 155 |
+
C C121 1 0.61349191 0.38651335 0.49999864 1 1.551832 0 0.229397 0.606699 0 4.158612 0
|
| 156 |
+
C C122 1 0.60918266 0.10917105 0.49999081 1 1.566769 0 0.227368 0.601843 0 4.169598 0
|
| 157 |
+
C C123 1 0.38647598 0.88646153 0.50000222 1 1.553988 0 0.230159 0.608001 0 4.159237 0
|
| 158 |
+
C C124 1 0.10917298 0.89082825 0.50000138 1 1.548063 0 0.227195 0.600104 0 4.172433 0
|
| 159 |
+
C C125 1 0.88652345 0.11347550 0.49999862 1 1.556926 0 0.230734 0.609145 0 4.157209 0
|
| 160 |
+
C C126 1 0.89082442 0.39082515 0.50000564 1 1.566403 0 0.227457 0.60196 0 4.169389 0
|
| 161 |
+
C C127 1 0.11354005 0.61351740 0.50000136 1 1.554386 0 0.230182 0.607997 0 4.159181 0
|
| 162 |
+
N N128 1 0.97315454 0.33339819 0.06674428 1 -1.142544 0 -0.615517 -0.627542 0 3.290813 0
|
| 163 |
+
N N129 1 0.03511602 0.66677593 0.93324968 1 -1.137089 0 -0.615784 -0.62776 0 3.290895 0
|
| 164 |
+
N N130 1 0.33322460 0.96489300 0.06675203 1 -1.136586 0 -0.615689 -0.627551 0 3.290897 0
|
| 165 |
+
N N131 1 0.66660044 0.02685848 0.93325717 1 -1.142376 0 -0.615508 -0.627231 0 3.290645 0
|
| 166 |
+
N N132 1 0.96016255 0.59988061 0.06674559 1 -1.132509 0 -0.615978 -0.62807 0 3.292836 0
|
| 167 |
+
N N133 1 0.03167397 0.39997312 0.93324808 1 -1.102047 0 -0.616376 -0.629361 0 3.291801 0
|
| 168 |
+
N N134 1 0.60002811 0.96832577 0.06675280 1 -1.103109 0 -0.616239 -0.629167 0 3.291934 0
|
| 169 |
+
N N135 1 0.40011910 0.03984610 0.93325550 1 -1.123841 0 -0.61586 -0.627994 0 3.292924 0
|
| 170 |
+
O O136 1 0.24996957 0.75002637 0.50000234 1 -1.216802 0 -0.574801 -1.032064 0 2.548166 0
|
| 171 |
+
O O137 1 0.62236410 0.15879780 0.63920625 1 -1.167903 0 -0.319597 -0.553817 0 2.317516 0
|
| 172 |
+
O O138 1 0.79793408 0.26142011 0.36075378 1 -1.179273 0 -0.319526 -0.553849 0 2.316442 0
|
| 173 |
+
O O139 1 0.15834180 0.73847567 0.63920545 1 -1.177403 0 -0.319935 -0.553983 0 2.314089 0
|
| 174 |
+
O O140 1 0.26152541 0.84165598 0.36079534 1 -1.177348 0 -0.319858 -0.553875 0 2.314068 0
|
| 175 |
+
O O141 1 0.73857843 0.20206369 0.63924637 1 -1.179351 0 -0.319566 -0.553871 0 2.316854 0
|
| 176 |
+
O O142 1 0.84120380 0.37763436 0.36079313 1 -1.168053 0 -0.319571 -0.553786 0 2.317803 0
|
| 177 |
+
O O143 1 0.20254390 0.62260636 0.63914069 1 -1.170317 0 -0.319207 -0.553357 0 2.315516 0
|
| 178 |
+
O O144 1 0.37739618 0.79745906 0.36086087 1 -1.170298 0 -0.319197 -0.553359 0 2.315621 0
|
| 179 |
+
O O145 1 0.75000502 0.24999377 0.49999882 1 -1.217633 0 -0.574687 -1.031654 0 2.547551 0
|
| 180 |
+
O O146 1 0.41928754 0.68211171 0.46736114 1 -1.172051 0 -0.314507 -0.545642 0 2.332172 0
|
| 181 |
+
O O147 1 0.58745088 0.31636693 0.54115873 1 -1.178013 0 -0.314903 -0.547361 0 2.332271 0
|
| 182 |
+
O O148 1 0.68208164 0.11346193 0.46725212 1 -1.170374 0 -0.313894 -0.544899 0 2.333821 0
|
| 183 |
+
O O149 1 0.31636758 0.87130590 0.54119731 1 -1.180121 0 -0.315097 -0.547813 0 2.334012 0
|
| 184 |
+
O O150 1 0.11334559 0.85055817 0.46734521 1 -1.171949 0 -0.313781 -0.543798 0 2.335066 0
|
| 185 |
+
O O151 1 0.87146386 0.14251639 0.54112399 1 -1.18229 0 -0.315522 -0.548597 0 2.332653 0
|
| 186 |
+
O O152 1 0.85068128 0.41925998 0.46724044 1 -1.172109 0 -0.314126 -0.544864 0 2.33597 0
|
| 187 |
+
O O153 1 0.14246101 0.58752100 0.54120404 1 -1.167691 0 -0.315449 -0.548155 0 2.332837 0
|
| 188 |
+
O O154 1 0.88653392 0.31791896 0.53274664 1 -1.170547 0 -0.313929 -0.544942 0 2.33344 0
|
| 189 |
+
O O155 1 0.12869778 0.68363092 0.45880260 1 -1.179929 0 -0.315151 -0.547895 0 2.333752 0
|
| 190 |
+
O O156 1 0.14943987 0.88665565 0.53265348 1 -1.17204 0 -0.313823 -0.543812 0 2.335384 0
|
| 191 |
+
O O157 1 0.85748304 0.12853387 0.45887522 1 -1.182449 0 -0.31555 -0.548563 0 2.332856 0
|
| 192 |
+
O O158 1 0.58074511 0.14931917 0.53275782 1 -1.17209 0 -0.31408 -0.544867 0 2.335708 0
|
| 193 |
+
O O159 1 0.41247552 0.85753741 0.45879796 1 -1.16702 0 -0.315429 -0.548136 0 2.332564 0
|
| 194 |
+
O O160 1 0.31788808 0.58070676 0.53264166 1 -1.172332 0 -0.314543 -0.545631 0 2.332512 0
|
| 195 |
+
O O161 1 0.68362762 0.41254867 0.45884341 1 -1.178125 0 -0.314819 -0.54723 0 2.332769 0
|
qmof_database/relaxed_structures/qmof-5a28a47.cif
ADDED
|
@@ -0,0 +1,137 @@
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|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_NiH4C2(NO2)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 10.54237215
|
| 5 |
+
_cell_length_b 11.65295066
|
| 6 |
+
_cell_length_c 11.65301683
|
| 7 |
+
_cell_angle_alpha 78.18348448
|
| 8 |
+
_cell_angle_beta 63.10152374
|
| 9 |
+
_cell_angle_gamma 63.10157551
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural NiH4C2(NO2)2
|
| 12 |
+
_chemical_formula_sum 'Ni8 H32 C16 N16 O32'
|
| 13 |
+
_cell_volume 1138.56300478
|
| 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 |
+
Ni Ni0 1 0.46791272 0.75000551 0.06429069 1 1.137223 1.558269 0.62814 0.740717 1.755693 2.510649 1.545
|
| 35 |
+
Ni Ni1 1 0.28213386 0.74996614 0.43577932 1 1.139934 1.55831 0.627785 0.739574 1.756022 2.509587 1.546
|
| 36 |
+
Ni Ni2 1 0.21786712 0.06421821 0.75003296 1 1.139949 1.558309 0.627763 0.739528 1.756029 2.509797 1.546
|
| 37 |
+
Ni Ni3 1 0.03208081 0.43571544 0.75000086 1 1.137389 1.558264 0.628137 0.740706 1.755707 2.510681 1.545
|
| 38 |
+
Ni Ni4 1 0.53208293 0.24999642 0.93571420 1 1.137214 1.558274 0.628142 0.740691 1.75571 2.510617 1.545
|
| 39 |
+
Ni Ni5 1 0.71786482 0.25003193 0.56421603 1 1.140069 1.558311 0.627796 0.739568 1.756031 2.509747 1.546
|
| 40 |
+
Ni Ni6 1 0.78213820 0.93577698 0.24996465 1 1.139811 1.558298 0.627796 0.739602 1.75601 2.509532 1.546
|
| 41 |
+
Ni Ni7 1 0.96791327 0.56428841 0.25000358 1 1.137258 1.55827 0.628137 0.740711 1.755698 2.510625 1.545
|
| 42 |
+
H H8 1 0.49391406 0.52040681 0.15041328 1 0.451861 0.002385 0.30789 0.281325 0.001841 0.928289 0.002
|
| 43 |
+
H H9 1 0.31519621 0.61699729 0.23371832 1 0.468726 0.001559 0.306281 0.281522 0.001124 0.960729 0.001
|
| 44 |
+
H H10 1 0.16467618 0.97960297 0.34962316 1 0.425192 0.002624 0.307594 0.28135 0.001838 0.929414 0.002
|
| 45 |
+
H H11 1 0.16588585 0.88302118 0.26632254 1 0.465213 0.001527 0.30536 0.279775 0.001125 0.962528 0.001
|
| 46 |
+
H H12 1 0.01427234 0.15035711 0.97963474 1 0.442531 0.002526 0.308039 0.281981 0.001839 0.927709 0.002
|
| 47 |
+
H H13 1 0.93215569 0.23367272 0.88304042 1 0.462725 0.001566 0.306135 0.280501 0.001126 0.96128 0.001
|
| 48 |
+
H H14 1 0.14428288 0.34960793 0.52039258 1 0.449261 0.002454 0.307588 0.281321 0.001838 0.929611 0.002
|
| 49 |
+
H H15 1 0.04887711 0.26628986 0.61695909 1 0.4637 0.00154 0.305708 0.279683 0.001123 0.961798 0.001
|
| 50 |
+
H H16 1 0.00608254 0.34958733 0.97959659 1 0.451804 0.002385 0.307897 0.281311 0.001841 0.928337 0.002
|
| 51 |
+
H H17 1 0.18480062 0.26628554 0.88300576 1 0.468741 0.001559 0.306304 0.281614 0.001123 0.960557 0.001
|
| 52 |
+
H H18 1 0.33532028 0.15037652 0.52039843 1 0.425184 0.002624 0.307611 0.281381 0.001838 0.929384 0.002
|
| 53 |
+
H H19 1 0.33411567 0.23367540 0.61697890 1 0.465207 0.001527 0.30533 0.279726 0.001125 0.962539 0.001
|
| 54 |
+
H H20 1 0.48572929 0.52036738 0.34964392 1 0.442605 0.002526 0.30805 0.282003 0.001839 0.927679 0.002
|
| 55 |
+
H H21 1 0.56784400 0.61696184 0.26632748 1 0.462753 0.001566 0.306154 0.280549 0.001126 0.961278 0.001
|
| 56 |
+
H H22 1 0.35571783 0.97961234 0.15039485 1 0.449231 0.002454 0.307575 0.281312 0.001838 0.929573 0.002
|
| 57 |
+
H H23 1 0.45112230 0.88304190 0.23371471 1 0.463669 0.001541 0.305726 0.279712 0.001123 0.961714 0.001
|
| 58 |
+
H H24 1 0.50608185 0.47959608 0.84958771 1 0.451808 0.002385 0.307895 0.281321 0.001841 0.928327 0.002
|
| 59 |
+
H H25 1 0.68480118 0.38300464 0.76628486 1 0.468746 0.001559 0.306279 0.281585 0.001123 0.960601 0.001
|
| 60 |
+
H H26 1 0.83532252 0.02039607 0.65037698 1 0.425213 0.002624 0.307594 0.281365 0.001837 0.929364 0.002
|
| 61 |
+
H H27 1 0.83411597 0.11697979 0.73367463 1 0.465213 0.001527 0.305343 0.279744 0.001125 0.962528 0.001
|
| 62 |
+
H H28 1 0.98573046 0.84964289 0.02036721 1 0.442551 0.002526 0.308038 0.281955 0.001839 0.927715 0.002
|
| 63 |
+
H H29 1 0.06784746 0.76632536 0.11696109 1 0.462729 0.001565 0.306136 0.280497 0.001126 0.961303 0.001
|
| 64 |
+
H H30 1 0.85571772 0.65039399 0.47960848 1 0.44925 0.002454 0.307612 0.28134 0.001838 0.929591 0.002
|
| 65 |
+
H H31 1 0.95112236 0.73371111 0.38303934 1 0.463674 0.00154 0.305737 0.279719 0.001123 0.961755 0.001
|
| 66 |
+
H H32 1 0.99391557 0.65041363 0.02040529 1 0.451844 0.002385 0.307899 0.281321 0.001841 0.928295 0.002
|
| 67 |
+
H H33 1 0.81519839 0.73371735 0.11699745 1 0.468743 0.001559 0.306295 0.281539 0.001124 0.960696 0.001
|
| 68 |
+
H H34 1 0.66467867 0.84962252 0.47960041 1 0.425225 0.002624 0.30762 0.281386 0.001837 0.929396 0.002
|
| 69 |
+
H H35 1 0.66588563 0.76632364 0.38301868 1 0.465198 0.001527 0.305352 0.279748 0.001125 0.962546 0.001
|
| 70 |
+
H H36 1 0.51427169 0.47963551 0.65035629 1 0.442511 0.002526 0.308068 0.281987 0.001838 0.927649 0.002
|
| 71 |
+
H H37 1 0.43215330 0.38304297 0.73367225 1 0.46262 0.001566 0.306146 0.280555 0.001125 0.961191 0.001
|
| 72 |
+
H H38 1 0.64428377 0.02039055 0.84960580 1 0.449263 0.002454 0.307584 0.281335 0.001838 0.929606 0.002
|
| 73 |
+
H H39 1 0.54887853 0.11695810 0.76629024 1 0.463704 0.00154 0.305734 0.2797 0.001123 0.961786 0.001
|
| 74 |
+
C C40 1 0.71402727 0.55581443 0.88977554 1 1.567691 -0.002202 0.205639 0.462802 -0.003251 4.19467 -0.002
|
| 75 |
+
C C41 1 0.15958430 0.94409492 0.61037132 1 1.558202 -0.002385 0.20617 0.463232 -0.003257 4.196943 -0.002
|
| 76 |
+
C C42 1 0.26993063 0.88970106 0.94423552 1 1.558541 -0.002305 0.206268 0.464351 -0.003246 4.195452 -0.002
|
| 77 |
+
C C43 1 0.10374511 0.61023986 0.55576392 1 1.578393 -0.002251 0.205098 0.461478 -0.003225 4.194286 -0.002
|
| 78 |
+
C C44 1 0.78596803 0.61023818 0.94419497 1 1.593226 -0.002193 0.205469 0.462377 -0.003249 4.194782 -0.002
|
| 79 |
+
C C45 1 0.34041674 0.88962786 0.55589652 1 1.60188 -0.002371 0.206343 0.463533 -0.003256 4.196656 -0.002
|
| 80 |
+
C C46 1 0.23007273 0.55576481 0.61029743 1 1.558245 -0.002301 0.206283 0.464404 -0.003244 4.195413 -0.002
|
| 81 |
+
C C47 1 0.39624980 0.94423961 0.88975348 1 1.57809 -0.002255 0.205104 0.46129 -0.00323 4.194033 -0.002
|
| 82 |
+
C C48 1 0.28597014 0.44418942 0.11022982 1 1.567613 -0.002202 0.205498 0.462479 -0.00325 4.194637 -0.002
|
| 83 |
+
C C49 1 0.84041512 0.05589354 0.38962700 1 1.601865 -0.002374 0.206302 0.463384 -0.003258 4.196677 -0.002
|
| 84 |
+
C C50 1 0.73007636 0.11029799 0.05576172 1 1.558662 -0.002304 0.206197 0.464276 -0.003246 4.195346 -0.002
|
| 85 |
+
C C51 1 0.89624935 0.38975629 0.44423655 1 1.579067 -0.002252 0.205134 0.461458 -0.003228 4.193993 -0.002
|
| 86 |
+
C C52 1 0.21402679 0.38976567 0.05581295 1 1.593777 -0.002194 0.205486 0.462554 -0.003251 4.194842 -0.002
|
| 87 |
+
C C53 1 0.65958986 0.11037022 0.44409419 1 1.558246 -0.002386 0.206277 0.463399 -0.00326 4.196842 -0.002
|
| 88 |
+
C C54 1 0.76992675 0.44423712 0.38969841 1 1.558621 -0.002304 0.206218 0.464293 -0.003245 4.19545 -0.002
|
| 89 |
+
C C55 1 0.60376042 0.05575174 0.11024332 1 1.57816 -0.002252 0.205212 0.461415 -0.003227 4.193975 -0.002
|
| 90 |
+
N N56 1 0.42837083 0.60787305 0.19697323 1 -0.78804 0.078379 -0.535441 -0.420341 0.044048 3.419033 0.064
|
| 91 |
+
N N57 1 0.23317639 0.89212892 0.30308339 1 -0.760446 0.078074 -0.53412 -0.418214 0.044 3.418042 0.064
|
| 92 |
+
N N58 1 0.03620824 0.19691003 0.89215644 1 -0.776275 0.078141 -0.533772 -0.417211 0.044045 3.416015 0.064
|
| 93 |
+
N N59 1 0.12528504 0.30304143 0.60786509 1 -0.780334 0.078256 -0.533119 -0.416125 0.044032 3.416291 0.064
|
| 94 |
+
N N60 1 0.07162715 0.30303127 0.89212857 1 -0.788092 0.078383 -0.535414 -0.420341 0.04405 3.418839 0.064
|
| 95 |
+
N N61 1 0.26682207 0.19691442 0.60787475 1 -0.760452 0.078064 -0.534146 -0.418218 0.043996 3.417939 0.064
|
| 96 |
+
N N62 1 0.46379483 0.60784359 0.30308858 1 -0.776478 0.078147 -0.533751 -0.417223 0.044048 3.416026 0.064
|
| 97 |
+
N N63 1 0.37471370 0.89213817 0.19696326 1 -0.780242 0.078253 -0.533151 -0.416133 0.04403 3.416246 0.064
|
| 98 |
+
N N64 1 0.57162494 0.39212792 0.80302991 1 -0.788027 0.078375 -0.535408 -0.420354 0.044046 3.418919 0.064
|
| 99 |
+
N N65 1 0.76681992 0.10787590 0.69691415 1 -0.760455 0.078065 -0.53413 -0.418221 0.043996 3.417922 0.064
|
| 100 |
+
N N66 1 0.96379846 0.80308612 0.10784251 1 -0.776225 0.078145 -0.533733 -0.417131 0.044045 3.416079 0.064
|
| 101 |
+
N N67 1 0.87471383 0.69696050 0.39213768 1 -0.780275 0.078254 -0.533178 -0.416162 0.04403 3.416253 0.064
|
| 102 |
+
N N68 1 0.92837335 0.69697258 0.10787163 1 -0.788054 0.07838 -0.535455 -0.420356 0.044049 3.419063 0.064
|
| 103 |
+
N N69 1 0.73317797 0.80308270 0.39212713 1 -0.760455 0.078071 -0.53419 -0.418268 0.043999 3.417988 0.064
|
| 104 |
+
N N70 1 0.53620502 0.39215834 0.69690900 1 -0.776213 0.078138 -0.533786 -0.417241 0.044044 3.415904 0.064
|
| 105 |
+
N N71 1 0.62528479 0.10786280 0.80304036 1 -0.780307 0.078257 -0.53315 -0.416137 0.044032 3.416297 0.064
|
| 106 |
+
O O72 1 0.56815971 0.61111911 0.92266308 1 -1.144917 0.070349 -0.297544 -0.488461 0.039244 2.315411 0.063
|
| 107 |
+
O O73 1 0.80655534 0.45672156 0.81798604 1 -1.135742 0.070402 -0.301533 -0.488339 0.039171 2.343127 0.064
|
| 108 |
+
O O74 1 0.10190894 0.88885285 0.57743132 1 -1.134883 0.070444 -0.29831 -0.489847 0.039131 2.316635 0.063
|
| 109 |
+
O O75 1 0.08123737 0.04312427 0.68221630 1 -1.146916 0.070586 -0.301359 -0.487106 0.039161 2.341822 0.064
|
| 110 |
+
O O76 1 0.17939779 0.92253403 0.88890960 1 -1.125586 0.070432 -0.297897 -0.489614 0.039176 2.316678 0.063
|
| 111 |
+
O O77 1 0.26339422 0.81792323 0.04332555 1 -1.135537 0.070508 -0.301875 -0.488255 0.039181 2.343917 0.064
|
| 112 |
+
O O78 1 0.99076284 0.57736789 0.61104417 1 -1.140592 0.070357 -0.297014 -0.488132 0.039066 2.314917 0.063
|
| 113 |
+
O O79 1 0.12457890 0.68202374 0.45666726 1 -1.134537 0.070432 -0.301761 -0.488 0.039143 2.342658 0.064
|
| 114 |
+
O O80 1 0.93183467 0.57735173 0.88888848 1 -1.144897 0.070351 -0.297477 -0.488283 0.039243 2.315347 0.063
|
| 115 |
+
O O81 1 0.69344082 0.68202506 0.04329021 1 -1.135577 0.070411 -0.301378 -0.488093 0.039174 2.343026 0.064
|
| 116 |
+
O O82 1 0.39809134 0.92256719 0.61114530 1 -1.134407 0.070458 -0.298343 -0.489994 0.039138 2.31646 0.063
|
| 117 |
+
O O83 1 0.41876255 0.81779326 0.45686471 1 -1.147149 0.070578 -0.301468 -0.487242 0.039156 2.341921 0.064
|
| 118 |
+
O O84 1 0.32060615 0.61108137 0.57746395 1 -1.125616 0.070417 -0.297899 -0.489638 0.039167 2.316888 0.063
|
| 119 |
+
O O85 1 0.23660038 0.45667380 0.68208265 1 -1.135452 0.070528 -0.30191 -0.488334 0.039188 2.343725 0.064
|
| 120 |
+
O O86 1 0.50924042 0.88895955 0.92263342 1 -1.140488 0.070374 -0.297023 -0.488096 0.039075 2.314562 0.063
|
| 121 |
+
O O87 1 0.37542619 0.04333073 0.81796460 1 -1.13448 0.070424 -0.301757 -0.487846 0.039138 2.342725 0.064
|
| 122 |
+
O O88 1 0.43183292 0.38888763 0.07734136 1 -1.144843 0.070346 -0.297491 -0.488328 0.03924 2.31539 0.063
|
| 123 |
+
O O89 1 0.19344078 0.54328710 0.18201717 1 -1.135816 0.070414 -0.301389 -0.488105 0.039176 2.342974 0.064
|
| 124 |
+
O O90 1 0.89809414 0.11114042 0.42256841 1 -1.134377 0.070463 -0.298338 -0.48994 0.039142 2.31632 0.063
|
| 125 |
+
O O91 1 0.91876721 0.95686130 0.31779207 1 -1.14728 0.070581 -0.301446 -0.48718 0.039158 2.341936 0.064
|
| 126 |
+
O O92 1 0.82061635 0.07746405 0.11108211 1 -1.125787 0.070433 -0.297887 -0.489638 0.039176 2.31663 0.063
|
| 127 |
+
O O93 1 0.73660565 0.18207966 0.95667681 1 -1.135564 0.070508 -0.301838 -0.4882 0.039181 2.343826 0.064
|
| 128 |
+
O O94 1 0.00923676 0.42263308 0.38895730 1 -1.141244 0.070365 -0.297074 -0.488176 0.039072 2.314601 0.063
|
| 129 |
+
O O95 1 0.87542095 0.31796953 0.54332720 1 -1.134686 0.070426 -0.301711 -0.487901 0.039141 2.342732 0.064
|
| 130 |
+
O O96 1 0.06815904 0.42265212 0.11112160 1 -1.144968 0.070352 -0.297474 -0.488319 0.039244 2.315414 0.063
|
| 131 |
+
O O97 1 0.30655230 0.31797206 0.95672587 1 -1.135934 0.070408 -0.301435 -0.488217 0.039173 2.34313 0.064
|
| 132 |
+
O O98 1 0.60190918 0.07742993 0.38884661 1 -1.13491 0.070464 -0.298338 -0.489938 0.039141 2.31635 0.063
|
| 133 |
+
O O99 1 0.58123909 0.18221348 0.54311818 1 -1.146996 0.070575 -0.301433 -0.487168 0.039155 2.342014 0.064
|
| 134 |
+
O O100 1 0.67939115 0.38891478 0.42253267 1 -1.1257 0.070431 -0.297862 -0.489582 0.039174 2.316784 0.063
|
| 135 |
+
O O101 1 0.76338762 0.54332908 0.31792298 1 -1.135634 0.070509 -0.301881 -0.488277 0.039181 2.343863 0.064
|
| 136 |
+
O O102 1 0.49076939 0.11103756 0.07736515 1 -1.140621 0.070378 -0.297104 -0.488173 0.039077 2.314437 0.063
|
| 137 |
+
O O103 1 0.62458530 0.95666350 0.18202530 1 -1.134314 0.070415 -0.301775 -0.487883 0.039136 2.342807 0.064
|
qmof_database/relaxed_structures/qmof-5ab2ae6.cif
ADDED
|
@@ -0,0 +1,143 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CuH8C10S2N2Cl
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.84365552
|
| 5 |
+
_cell_length_b 10.14596052
|
| 6 |
+
_cell_length_c 14.78438323
|
| 7 |
+
_cell_angle_alpha 90.00027706
|
| 8 |
+
_cell_angle_beta 89.99926932
|
| 9 |
+
_cell_angle_gamma 111.18620791
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CuH8C10S2N2Cl
|
| 12 |
+
_chemical_formula_sum 'Cu4 H32 C40 S8 N8 Cl4'
|
| 13 |
+
_cell_volume 1097.03933028
|
| 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 |
+
Cu Cu0 1 0.52692104 0.64569962 0.54102351 1 0 0.436143 0 1.99534 0 0 0.342458 0 2.464705 0 0 0.334624 0 2.424123 0 0 0.43007 0.352193 0 2.488535 0
|
| 49 |
+
Cu Cu1 1 0.02692748 0.14571235 0.95897015 1 0 0.436155 0 1.995448 0 0 0.342523 0 2.46483 0 0 0.334696 0 2.424269 0 0 0.430085 0.352264 0 2.488639 0
|
| 50 |
+
Cu Cu2 1 0.47307488 0.35428784 0.45897583 1 0 0.436149 0 1.995353 0 0 0.342501 0 2.464721 0 0 0.334654 0 2.424126 0 0 0.430077 0.352246 0 2.488528 0
|
| 51 |
+
Cu Cu3 1 0.97308655 0.85430466 0.04103122 1 0 0.436222 0 1.995621 0 0 0.342478 0 2.464989 0 0 0.334635 0 2.424399 0 0 0.430126 0.352233 0 2.488797 0
|
| 52 |
+
H H4 1 0.96993141 0.98534112 0.32002719 1 0 0.103512 0 0.983777 0 0 0.107096 0 1.056175 0 0 0.11 0 1.0562 0 0 0.094928 0.10502 0 1.056325 0
|
| 53 |
+
H H5 1 0.46994274 0.48532396 0.17998031 1 0 0.10355 0 0.98365 0 0 0.107136 0 1.056056 0 0 0.110043 0 1.056077 0 0 0.094926 0.105075 0 1.056188 0
|
| 54 |
+
H H6 1 0.03006963 0.01466222 0.67997418 1 0 0.103522 0 0.983883 0 0 0.107144 0 1.056242 0 0 0.110048 0 1.056267 0 0 0.094948 0.10506 0 1.056403 0
|
| 55 |
+
H H7 1 0.53006992 0.51466650 0.82002850 1 0 0.103604 0 0.98361 0 0 0.107129 0 1.056061 0 0 0.110035 0 1.056083 0 0 0.094938 0.105062 0 1.056199 0
|
| 56 |
+
H H8 1 0.99583698 0.20343306 0.40706563 1 0 0.09544 0 0.966167 0 0 0.103127 0 1.033115 0 0 0.105794 0 1.03139 0 0 0.098621 0.101188 0 1.034029 0
|
| 57 |
+
H H9 1 0.49585002 0.70341165 0.09295024 1 0 0.095422 0 0.96618 0 0 0.103133 0 1.033117 0 0 0.105798 0 1.031395 0 0 0.098652 0.101207 0 1.034015 0
|
| 58 |
+
H H10 1 0.00415568 0.79656613 0.59293777 1 0 0.095436 0 0.966222 0 0 0.103128 0 1.033172 0 0 0.105793 0 1.031452 0 0 0.098622 0.101205 0 1.034074 0
|
| 59 |
+
H H11 1 0.50417459 0.29658506 0.90706534 1 0 0.095486 0 0.966175 0 0 0.103171 0 1.033115 0 0 0.105838 0 1.031387 0 0 0.098668 0.101207 0 1.034051 0
|
| 60 |
+
H H12 1 0.78502996 0.18172642 0.53859024 1 0 0.107376 0 0.961071 0 0 0.119419 0 1.020114 0 0 0.12257 0 1.019024 0 0 0.105016 0.116388 0 1.022206 0
|
| 61 |
+
H H13 1 0.28505782 0.68172727 0.96143017 1 0 0.107098 0 0.961484 0 0 0.11921 0 1.020465 0 0 0.122344 0 1.019421 0 0 0.104967 0.116193 0 1.022537 0
|
| 62 |
+
H H14 1 0.21494998 0.81826228 0.46141181 1 0 0.107321 0 0.961099 0 0 0.119355 0 1.020149 0 0 0.122504 0 1.019067 0 0 0.105009 0.116337 0 1.022224 0
|
| 63 |
+
H H15 1 0.71498006 0.31829160 0.03858743 1 0 0.107318 0 0.961291 0 0 0.11935 0 1.02033 0 0 0.122492 0 1.019261 0 0 0.105021 0.116334 0 1.0224 0
|
| 64 |
+
H H16 1 0.58467698 0.94080113 0.58933965 1 0 0.073017 0 0.951951 0 0 0.080158 0 1.019245 0 0 0.082304 0 1.018111 0 0 0.107895 0.078498 0 1.020307 0
|
| 65 |
+
H H17 1 0.08469186 0.44079994 0.91066474 1 0 0.072994 0 0.952011 0 0 0.080175 0 1.019259 0 0 0.082323 0 1.01812 0 0 0.107888 0.07851 0 1.020334 0
|
| 66 |
+
H H18 1 0.41531386 0.05918638 0.41065766 1 0 0.072987 0 0.95189 0 0 0.080141 0 1.019206 0 0 0.082281 0 1.018079 0 0 0.107871 0.078493 0 1.020224 0
|
| 67 |
+
H H19 1 0.91533054 0.55921591 0.08933799 1 0 0.073061 0 0.952022 0 0 0.080183 0 1.019335 0 0 0.082326 0 1.018202 0 0 0.107952 0.078537 0 1.020357 0
|
| 68 |
+
H H20 1 0.06945304 0.67700212 0.35011153 1 0 0.105241 0 0.983954 0 0 0.111888 0 1.051482 0 0 0.114993 0 1.051238 0 0 0.098232 0.109387 0 1.052313 0
|
| 69 |
+
H H21 1 0.56944335 0.17699154 0.14987946 1 0 0.105093 0 0.983856 0 0 0.111784 0 1.051407 0 0 0.114881 0 1.051172 0 0 0.098175 0.109274 0 1.052265 0
|
| 70 |
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H H22 1 0.93054851 0.32300228 0.64987902 1 0 0.105092 0 0.9839 0 0 0.11181 0 1.051411 0 0 0.114882 0 1.051226 0 0 0.098193 0.109323 0 1.052228 0
|
| 71 |
+
H H23 1 0.43053810 0.82299502 0.85011447 1 0 0.105168 0 0.984069 0 0 0.111848 0 1.05159 0 0 0.114927 0 1.051392 0 0 0.098184 0.109375 0 1.05239 0
|
| 72 |
+
H H24 1 0.40928082 0.75474538 0.33912322 1 0 0.093221 0 0.979309 0 0 0.097439 0 1.051657 0 0 0.100513 0 1.049171 0 0 0.093421 0.094981 0 1.053696 0
|
| 73 |
+
H H25 1 0.90927288 0.25472841 0.16086771 1 0 0.093119 0 0.97931 0 0 0.097399 0 1.05161 0 0 0.100474 0 1.04912 0 0 0.093367 0.094939 0 1.053655 0
|
| 74 |
+
H H26 1 0.59072431 0.24526641 0.66087274 1 0 0.093147 0 0.979361 0 0 0.097406 0 1.051669 0 0 0.100478 0 1.049178 0 0 0.093391 0.09495 0 1.053708 0
|
| 75 |
+
H H27 1 0.09070170 0.74525185 0.83912757 1 0 0.093203 0 0.979201 0 0 0.097443 0 1.051544 0 0 0.100524 0 1.04906 0 0 0.093386 0.094988 0 1.053587 0
|
| 76 |
+
H H28 1 0.56789168 0.90444433 0.20369015 1 0 0.107568 0 0.978403 0 0 0.113898 0 1.045215 0 0 0.116554 0 1.045984 0 0 0.092315 0.111928 0 1.044866 0
|
| 77 |
+
H H29 1 0.06788256 0.40443275 0.29630498 1 0 0.107557 0 0.978385 0 0 0.113879 0 1.045194 0 0 0.116538 0 1.045966 0 0 0.092315 0.111912 0 1.044839 0
|
| 78 |
+
H H30 1 0.43211629 0.09558125 0.79630987 1 0 0.107556 0 0.978299 0 0 0.113892 0 1.045103 0 0 0.116551 0 1.045866 0 0 0.092353 0.111929 0 1.044738 0
|
| 79 |
+
H H31 1 0.93210802 0.59555158 0.70368895 1 0 0.107553 0 0.978418 0 0 0.113884 0 1.045227 0 0 0.11654 0 1.045994 0 0 0.092322 0.111921 0 1.044874 0
|
| 80 |
+
H H32 1 0.37259600 0.94284734 0.08055419 1 0 0.082411 0 0.967045 0 0 0.087134 0 1.037667 0 0 0.090412 0 1.035108 0 0 0.099004 0.084682 0 1.039462 0
|
| 81 |
+
H H33 1 0.87258889 0.44283681 0.41944167 1 0 0.082519 0 0.966797 0 0 0.087135 0 1.037479 0 0 0.090418 0 1.03492 0 0 0.098983 0.084679 0 1.039283 0
|
| 82 |
+
H H34 1 0.62740463 0.05718150 0.91944447 1 0 0.082527 0 0.966759 0 0 0.087137 0 1.037419 0 0 0.090425 0 1.03485 0 0 0.098989 0.084686 0 1.039216 0
|
| 83 |
+
H H35 1 0.12740424 0.55715280 0.58055091 1 0 0.082348 0 0.966668 0 0 0.087031 0 1.037379 0 0 0.090308 0 1.034826 0 0 0.098956 0.084583 0 1.039176 0
|
| 84 |
+
C C36 1 0.76341604 0.84927177 0.40993268 1 0 0.186521 0 3.756175 0 0 0.19214 0 4.01188 0 0 0.199595 0 4.03031 0 0 0.107433 0.186944 0 4.000228 0
|
| 85 |
+
C C37 1 0.26342341 0.34926313 0.09007445 1 0 0.186524 0 3.756001 0 0 0.192221 0 4.011604 0 0 0.199659 0 4.030057 0 0 0.107444 0.187033 0 3.999944 0
|
| 86 |
+
C C38 1 0.23658017 0.15072950 0.59006666 1 0 0.186522 0 3.7561 0 0 0.192085 0 4.011915 0 0 0.199539 0 4.030342 0 0 0.107412 0.186898 0 4.00025 0
|
| 87 |
+
C C39 1 0.73658473 0.65073907 0.90993234 1 0 0.186484 0 3.755922 0 0 0.192015 0 4.011676 0 0 0.199467 0 4.030101 0 0 0.107338 0.186822 0 4.000021 0
|
| 88 |
+
C C40 1 0.88550047 0.97956741 0.37937050 1 0 -0.158824 0 3.742781 0 0 -0.172537 0 3.984618 0 0 -0.18133 0 4.008568 0 0 -0.094408 -0.167992 0 3.969775 0
|
| 89 |
+
C C41 1 0.38550758 0.47954390 0.12062945 1 0 -0.158989 0 3.74296 0 0 -0.172721 0 3.984824 0 0 -0.18151 0 4.008775 0 0 -0.094466 -0.168195 0 3.969976 0
|
| 90 |
+
C C42 1 0.11449045 0.02044136 0.62063358 1 0 -0.158761 0 3.742601 0 0 -0.172508 0 3.984457 0 0 -0.1813 0 4.008405 0 0 -0.094412 -0.167964 0 3.969632 0
|
| 91 |
+
C C43 1 0.61450967 0.52045076 0.87937530 1 0 -0.158847 0 3.742683 0 0 -0.172471 0 3.984535 0 0 -0.181265 0 4.008485 0 0 -0.09439 -0.167938 0 3.969677 0
|
| 92 |
+
C C44 1 0.89774930 0.10069459 0.42703281 1 0 0.013616 0 3.707246 0 0 -0.003553 0 3.952057 0 0 0.00199 0 3.96932 0 0 -0.071017 -0.00739 0 3.940532 0
|
| 93 |
+
C C45 1 0.39776765 0.60068056 0.07297866 1 0 0.013712 0 3.707018 0 0 -0.003488 0 3.951872 0 0 0.002049 0 3.969143 0 0 -0.071003 -0.007335 0 3.940344 0
|
| 94 |
+
C C46 1 0.10224031 0.89930356 0.57296924 1 0 0.013504 0 3.706841 0 0 -0.00366 0 3.951664 0 0 0.001885 0 3.968925 0 0 -0.071015 -0.007515 0 3.940143 0
|
| 95 |
+
C C47 1 0.60225469 0.39931936 0.92703083 1 0 0.013669 0 3.707076 0 0 -0.003524 0 3.951858 0 0 0.002022 0 3.969114 0 0 -0.07101 -0.007343 0 3.940344 0
|
| 96 |
+
C C48 1 0.78443274 0.08877954 0.50183847 1 0 -0.125097 0 3.728363 0 0 -0.140638 0 3.980335 0 0 -0.147068 0 4.000216 0 0 -0.093184 -0.135775 0 3.967271 0
|
| 97 |
+
C C49 1 0.28444806 0.58877736 0.99817217 1 0 -0.124747 0 3.728309 0 0 -0.140356 0 3.980351 0 0 -0.146788 0 4.000213 0 0 -0.093084 -0.135506 0 3.967284 0
|
| 98 |
+
C C50 1 0.21555763 0.91121754 0.49816155 1 0 -0.124902 0 3.728226 0 0 -0.140433 0 3.980217 0 0 -0.146863 0 4.000098 0 0 -0.093143 -0.135579 0 3.967147 0
|
| 99 |
+
C C51 1 0.71557532 0.41122999 0.00183935 1 0 -0.125165 0 3.728423 0 0 -0.140673 0 3.980409 0 0 -0.147103 0 4.000289 0 0 -0.093195 -0.135819 0 3.967325 0
|
| 100 |
+
C C52 1 0.67136038 0.95524746 0.52973053 1 0 0.12193 0 3.71837 0 0 0.092883 0 3.976196 0 0 0.099335 0 3.992268 0 0 0.033799 0.088541 0 3.965162 0
|
| 101 |
+
C C53 1 0.17136679 0.45525276 0.97027331 1 0 0.121996 0 3.718214 0 0 0.092905 0 3.976084 0 0 0.099365 0 3.992145 0 0 0.033816 0.088559 0 3.965053 0
|
| 102 |
+
C C54 1 0.32862870 0.04474433 0.47027084 1 0 0.12184 0 3.71848 0 0 0.092764 0 3.97634 0 0 0.099219 0 3.992408 0 0 0.033737 0.088429 0 3.965302 0
|
| 103 |
+
C C55 1 0.82865053 0.54476316 0.02973415 1 0 0.122138 0 3.718447 0 0 0.093044 0 3.97623 0 0 0.099497 0 3.992292 0 0 0.033797 0.088705 0 3.965204 0
|
| 104 |
+
C C56 1 0.04722221 0.77570998 0.22383122 1 0 0.184296 0 3.777336 0 0 0.187813 0 4.039038 0 0 0.195422 0 4.057129 0 0 0.10391 0.182845 0 4.026761 0
|
| 105 |
+
C C57 1 0.54720728 0.27569736 0.27616430 1 0 0.184057 0 3.777684 0 0 0.18776 0 4.039197 0 0 0.195369 0 4.057287 0 0 0.103893 0.182797 0 4.026908 0
|
| 106 |
+
C C58 1 0.95278724 0.22430284 0.77616271 1 0 0.184017 0 3.777853 0 0 0.187767 0 4.039309 0 0 0.19538 0 4.057394 0 0 0.1039 0.182798 0 4.027037 0
|
| 107 |
+
C C59 1 0.45277162 0.72428391 0.72383098 1 0 0.184128 0 3.776812 0 0 0.187754 0 4.038367 0 0 0.195369 0 4.056447 0 0 0.103883 0.18279 0 4.026097 0
|
| 108 |
+
C C60 1 0.14297101 0.73923006 0.29286922 1 0 -0.166026 0 3.758905 0 0 -0.181962 0 4.002639 0 0 -0.190551 0 4.025761 0 0 -0.096421 -0.176266 0 3.987053 0
|
| 109 |
+
C C61 1 0.64296404 0.23921734 0.20712620 1 0 -0.165788 0 3.758757 0 0 -0.181849 0 4.00248 0 0 -0.190425 0 4.025608 0 0 -0.096403 -0.176156 0 3.986876 0
|
| 110 |
+
C C62 1 0.85703232 0.26077538 0.70712877 1 0 -0.165811 0 3.759091 0 0 -0.181871 0 4.002781 0 0 -0.190448 0 4.025908 0 0 -0.096426 -0.176184 0 3.98719 0
|
| 111 |
+
C C63 1 0.35700371 0.76076724 0.79287855 1 0 -0.165828 0 3.758855 0 0 -0.181857 0 4.002601 0 0 -0.190431 0 4.025727 0 0 -0.096287 -0.176182 0 3.986995 0
|
| 112 |
+
C C64 1 0.33251245 0.78450691 0.28655252 1 0 0.004561 0 3.706176 0 0 -0.010933 0 3.951193 0 0 -0.005134 0 3.967083 0 0 -0.075253 -0.014157 0 3.939768 0
|
| 113 |
+
C C65 1 0.83249872 0.28449108 0.21344107 1 0 0.004579 0 3.705875 0 0 -0.01096 0 3.950917 0 0 -0.005159 0 3.966803 0 0 -0.075209 -0.014178 0 3.93949 0
|
| 114 |
+
C C66 1 0.66750258 0.21550690 0.71344074 1 0 0.004557 0 3.706017 0 0 -0.010975 0 3.951109 0 0 -0.005169 0 3.966988 0 0 -0.075231 -0.014201 0 3.939691 0
|
| 115 |
+
C C67 1 0.16748906 0.71549010 0.78655489 1 0 0.004437 0 3.706277 0 0 -0.011075 0 3.95132 0 0 -0.005284 0 3.967212 0 0 -0.075318 -0.014294 0 3.939903 0
|
| 116 |
+
C C68 1 0.41966368 0.86435745 0.21156782 1 0 -0.13494 0 3.735236 0 0 -0.146616 0 3.98433 0 0 -0.153902 0 4.004963 0 0 -0.097903 -0.142185 0 3.97003 0
|
| 117 |
+
C C69 1 0.91965556 0.36434370 0.28842746 1 0 -0.134849 0 3.73487 0 0 -0.146528 0 3.983892 0 0 -0.15382 0 4.004536 0 0 -0.097899 -0.142101 0 3.969595 0
|
| 118 |
+
C C70 1 0.58034274 0.13565965 0.78843287 1 0 -0.134788 0 3.734695 0 0 -0.146489 0 3.983745 0 0 -0.153776 0 4.004382 0 0 -0.097908 -0.14206 0 3.969442 0
|
| 119 |
+
C C71 1 0.08033146 0.63563855 0.71156512 1 0 -0.134828 0 3.735137 0 0 -0.146505 0 3.984209 0 0 -0.153789 0 4.004843 0 0 -0.097813 -0.142085 0 3.969923 0
|
| 120 |
+
C C72 1 0.31296024 0.88778415 0.14287209 1 0 0.126626 0 3.690013 0 0 0.097789 0 3.943314 0 0 0.104769 0 3.957691 0 0 0.032652 0.093273 0 3.933099 0
|
| 121 |
+
C C73 1 0.81294545 0.38777050 0.35712197 1 0 0.126445 0 3.690225 0 0 0.097808 0 3.94345 0 0 0.104779 0 3.957846 0 0 0.032671 0.093297 0 3.933236 0
|
| 122 |
+
C C74 1 0.68704873 0.11223823 0.85712657 1 0 0.126434 0 3.689925 0 0 0.097837 0 3.943213 0 0 0.104809 0 3.957604 0 0 0.032682 0.093321 0 3.932999 0
|
| 123 |
+
C C75 1 0.18705607 0.61222327 0.64288008 1 0 0.126677 0 3.690512 0 0 0.097878 0 3.943786 0 0 0.104849 0 3.958177 0 0 0.032672 0.093365 0 3.933579 0
|
| 124 |
+
S S76 1 0.72848410 0.68450713 0.35719377 1 0 0.01425 0 2.535995 0 0 0.006528 0 2.920416 0 0 0.012551 0 2.911249 0 0 0.046329 0.001291 0 2.926159 0
|
| 125 |
+
S S77 1 0.22847247 0.18449341 0.14280832 1 0 0.014259 0 2.53612 0 0 0.006503 0 2.920549 0 0 0.012535 0 2.911386 0 0 0.046339 0.001267 0 2.926289 0
|
| 126 |
+
S S78 1 0.27151770 0.31549514 0.64280151 1 0 0.014226 0 2.536154 0 0 0.006525 0 2.920625 0 0 0.012557 0 2.911454 0 0 0.046339 0.001281 0 2.92637 0
|
| 127 |
+
S S79 1 0.77151385 0.81550584 0.85719441 1 0 0.014355 0 2.536048 0 0 0.006629 0 2.920526 0 0 0.012661 0 2.911358 0 0 0.046399 0.001393 0 2.926271 0
|
| 128 |
+
S S80 1 0.80853938 0.74076314 0.22474302 1 0 -0.019069 0 2.477947 0 0 -0.023495 0 2.861697 0 0 -0.018984 0 2.852908 0 0 0.035533 -0.026846 0 2.867095 0
|
| 129 |
+
S S81 1 0.30852770 0.24075052 0.27525600 1 0 -0.018857 0 2.477994 0 0 -0.023335 0 2.861704 0 0 -0.01883 0 2.852923 0 0 0.035599 -0.02669 0 2.867099 0
|
| 130 |
+
S S82 1 0.19146447 0.25924336 0.77525362 1 0 -0.018941 0 2.47811 0 0 -0.023442 0 2.86182 0 0 -0.018935 0 2.853035 0 0 0.035551 -0.026788 0 2.867211 0
|
| 131 |
+
S S83 1 0.69146114 0.75924340 0.72474673 1 0 -0.019038 0 2.477965 0 0 -0.023504 0 2.861718 0 0 -0.019003 0 2.852935 0 0 0.035518 -0.026854 0 2.86712 0
|
| 132 |
+
N N84 1 0.66143425 0.83576605 0.48571838 1 0 -0.336995 0 3.361931 0 0 -0.273081 0 3.658843 0 0 -0.281851 0 3.662904 0 0 -0.363716 -0.267043 0 3.655275 0
|
| 133 |
+
N N85 1 0.16143073 0.33576282 0.01428670 1 0 -0.337098 0 3.361489 0 0 -0.273189 0 3.658395 0 0 -0.281959 0 3.662474 0 0 -0.363771 -0.26715 0 3.654818 0
|
| 134 |
+
N N86 1 0.33855864 0.16422569 0.51428096 1 0 -0.336951 0 3.361816 0 0 -0.273009 0 3.658743 0 0 -0.281779 0 3.662805 0 0 -0.363674 -0.266968 0 3.655154 0
|
| 135 |
+
N N87 1 0.83857109 0.66424476 0.98571873 1 0 -0.337346 0 3.361912 0 0 -0.273269 0 3.658673 0 0 -0.282041 0 3.662744 0 0 -0.363778 -0.267234 0 3.655099 0
|
| 136 |
+
N N88 1 0.12857706 0.84361384 0.14784276 1 0 -0.332398 0 3.352762 0 0 -0.265715 0 3.640932 0 0 -0.274564 0 3.646038 0 0 -0.363364 -0.260296 0 3.636616 0
|
| 137 |
+
N N89 1 0.62856672 0.34360651 0.35215175 1 0 -0.332295 0 3.353109 0 0 -0.265793 0 3.641296 0 0 -0.274642 0 3.646406 0 0 -0.363319 -0.260374 0 3.636972 0
|
| 138 |
+
N N90 1 0.87143036 0.15640006 0.85215387 1 0 -0.33224 0 3.352848 0 0 -0.265797 0 3.641075 0 0 -0.274655 0 3.646206 0 0 -0.363338 -0.260373 0 3.636759 0
|
| 139 |
+
N N91 1 0.37141016 0.65637584 0.64784218 1 0 -0.332357 0 3.353317 0 0 -0.265724 0 3.641485 0 0 -0.274576 0 3.646604 0 0 -0.363357 -0.260299 0 3.637161 0
|
| 140 |
+
Cl Cl92 1 0.71161205 0.50888162 0.55638886 1 0 -0.582418 0 1.216405 0 0 -0.521273 0 1.55554 0 0 -0.538048 0 1.52897 0 0 -0.323953 -0.509268 0 1.573038 0
|
| 141 |
+
Cl Cl93 1 0.21161427 0.00889015 0.94360848 1 0 -0.582428 0 1.21646 0 0 -0.521286 0 1.555567 0 0 -0.538073 0 1.529014 0 0 -0.323953 -0.509284 0 1.57305 0
|
| 142 |
+
Cl Cl94 1 0.28838794 0.49110898 0.44359830 1 0 -0.582443 0 1.21639 0 0 -0.521297 0 1.55549 0 0 -0.538073 0 1.528926 0 0 -0.323953 -0.50929 0 1.572979 0
|
| 143 |
+
Cl Cl95 1 0.78838524 0.99111002 0.05638545 1 0 -0.582431 0 1.21644 0 0 -0.521279 0 1.555554 0 0 -0.53806 0 1.528983 0 0 -0.323941 -0.509277 0 1.573049 0
|
qmof_database/relaxed_structures/qmof-5b8487c.cif
ADDED
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CoH24(C11N2)4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.14653425
|
| 5 |
+
_cell_length_b 19.07598491
|
| 6 |
+
_cell_length_c 19.07884514
|
| 7 |
+
_cell_angle_alpha 117.48476457
|
| 8 |
+
_cell_angle_beta 99.20474899
|
| 9 |
+
_cell_angle_gamma 99.19404043
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CoH24(C11N2)4
|
| 12 |
+
_chemical_formula_sum 'Co3 H72 C132 N24'
|
| 13 |
+
_cell_volume 2809.48223283
|
| 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 |
+
Co Co0 1 0.50000099 0.99999846 0.49999848 1 1.115329 1.001118 0.67064 0.488664 1.096435 3.073131 0.993
|
| 35 |
+
Co Co1 1 0.00000172 0.50000126 0.50000109 1 1.112752 1.001509 0.671225 0.488037 1.09709 3.076897 0.993
|
| 36 |
+
Co Co2 1 0.49999958 0.49999973 0.99999946 1 1.112561 1.0013 0.670061 0.486076 1.097121 3.075904 0.993
|
| 37 |
+
H H3 1 0.98814179 0.23413297 0.58069649 1 0.098601 7.1e-05 0.102398 0.121876 3.6e-05 1.015967 0.0
|
| 38 |
+
H H4 1 0.08471669 0.14787052 0.64999889 1 0.090475 3.3e-05 0.098444 0.112282 -1.2e-05 1.058826 0.0
|
| 39 |
+
H H5 1 0.81722129 0.88684448 0.65999390 1 0.091375 4.6e-05 0.104715 0.123288 4e-06 1.020834 0.0
|
| 40 |
+
H H6 1 0.52972928 0.78769472 0.59931595 1 0.077581 2e-05 0.09982 0.116239 3e-06 1.048321 0.0
|
| 41 |
+
H H7 1 0.85425938 0.18372752 0.39597820 1 0.10568 0.001026 0.109894 0.124836 0.000413 0.994218 0.0
|
| 42 |
+
H H8 1 0.95408316 0.31287432 0.39520638 1 0.106526 0.001837 0.114628 0.079032 0.000525 1.034507 0.001
|
| 43 |
+
H H9 1 0.64480112 0.32075159 0.58504227 1 0.080297 0.001246 0.108765 0.121187 0.000504 0.990073 0.001
|
| 44 |
+
H H10 1 0.75248838 0.44452151 0.57600146 1 0.118696 0.002056 0.115339 0.084893 0.000674 1.013977 0.001
|
| 45 |
+
H H11 1 0.09785703 0.98265268 0.56389557 1 0.102661 -7.6e-05 0.101581 0.10895 -0.000122 1.031038 0.0
|
| 46 |
+
H H12 1 0.34566607 0.98616881 0.64088532 1 0.110101 -0.000157 0.107634 0.110174 -0.000227 1.04377 0.0
|
| 47 |
+
H H13 1 0.17815774 0.05566035 0.85626001 1 0.118296 -2.2e-05 0.118955 0.126937 -1.9e-05 0.970654 0.0
|
| 48 |
+
H H14 1 0.92580053 0.04802022 0.77709169 1 0.079313 1.1e-05 0.109957 0.117006 -0.0 0.983357 0.0
|
| 49 |
+
H H15 1 0.40700073 0.41917863 0.65347593 1 0.060481 5.3e-05 0.102492 0.121721 3.3e-05 1.016757 0.0
|
| 50 |
+
H H16 1 0.43433527 0.34990463 0.49795461 1 0.096279 3.6e-05 0.097544 0.110125 -1.2e-05 1.059637 0.0
|
| 51 |
+
H H17 1 0.15729844 0.33994559 0.22694493 1 0.075538 4.3e-05 0.104622 0.123135 5e-06 1.020653 0.0
|
| 52 |
+
H H18 1 0.93050750 0.40059810 0.18837209 1 0.107223 3.4e-05 0.099657 0.115329 4e-06 1.048869 0.0
|
| 53 |
+
H H19 1 0.45814295 0.60415648 0.78782463 1 0.094319 0.001029 0.110087 0.125334 0.000413 0.99382 0.0
|
| 54 |
+
H H20 1 0.55869430 0.60505327 0.91781886 1 0.058587 0.001875 0.114537 0.078554 0.000525 1.033897 0.001
|
| 55 |
+
H H21 1 0.05990166 0.41482271 0.73569407 1 0.089866 0.001242 0.108291 0.120659 0.000503 0.990378 0.001
|
| 56 |
+
H H22 1 0.17667469 0.42390757 0.86849570 1 0.104116 0.002064 0.116106 0.086271 0.000674 1.011719 0.001
|
| 57 |
+
H H23 1 0.53403957 0.43622816 0.41919182 1 0.109947 -7.4e-05 0.101371 0.108284 -0.000122 1.03092 0.0
|
| 58 |
+
H H24 1 0.70510073 0.35944979 0.34578597 1 0.093974 -0.000159 0.10787 0.110418 -0.000231 1.044189 0.0
|
| 59 |
+
H H25 1 0.32242458 0.14397594 0.19948443 1 0.090114 -2.2e-05 0.118734 0.126518 -1.9e-05 0.97112 0.0
|
| 60 |
+
H H26 1 0.14897841 0.22292827 0.27089807 1 0.060537 1e-05 0.109972 0.117723 -1e-06 0.983048 0.0
|
| 61 |
+
H H27 1 0.75399083 0.34667521 0.76596387 1 0.066599 5.7e-05 0.101645 0.120709 3.4e-05 1.017301 0.0
|
| 62 |
+
H H28 1 0.93670625 0.50226211 0.85220606 1 0.092239 3.3e-05 0.098204 0.112089 -1e-05 1.059838 0.0
|
| 63 |
+
H H29 1 0.93033598 0.77314996 0.11318799 1 0.087206 5e-05 0.10445 0.122691 5e-06 1.021114 0.0
|
| 64 |
+
H H30 1 0.74203647 0.81162027 0.21232929 1 0.087228 2.5e-05 0.099754 0.116412 4e-06 1.049179 0.0
|
| 65 |
+
H H31 1 0.67036438 0.21208023 0.81638721 1 0.056258 0.001039 0.109519 0.12429 0.00041 0.995049 0.0
|
| 66 |
+
H H32 1 0.64108207 0.08220088 0.68728348 1 0.096403 0.001865 0.113889 0.077925 0.000536 1.032612 0.001
|
| 67 |
+
H H33 1 0.32470906 0.26446533 0.67919379 1 0.09035 0.001256 0.108138 0.120757 0.000509 0.990242 0.001
|
| 68 |
+
H H34 1 0.30857979 0.13167769 0.55548814 1 0.112019 0.002029 0.11587 0.085845 0.000659 1.012891 0.001
|
| 69 |
+
H H35 1 0.11513286 0.58129120 0.01743150 1 0.094106 -7.6e-05 0.101576 0.108545 -0.000121 1.030655 0.0
|
| 70 |
+
H H36 1 0.35943076 0.65484786 0.01403173 1 0.112116 -0.000159 0.107552 0.109871 -0.000231 1.044189 0.0
|
| 71 |
+
H H37 1 0.12238701 0.80071978 0.94445740 1 0.119566 -2.2e-05 0.119213 0.127217 -1.9e-05 0.970076 0.0
|
| 72 |
+
H H38 1 0.87764329 0.72910069 0.95195694 1 0.070957 1e-05 0.110035 0.117096 -0.0 0.983569 0.0
|
| 73 |
+
H H39 1 0.01185464 0.76586580 0.41930416 1 0.098547 7.1e-05 0.102385 0.12187 3.6e-05 1.01596 0.0
|
| 74 |
+
H H40 1 0.91528165 0.85212763 0.35000111 1 0.090502 3.3e-05 0.098442 0.112276 -1.2e-05 1.058812 0.0
|
| 75 |
+
H H41 1 0.18277686 0.11315551 0.34000797 1 0.09137 4.6e-05 0.104722 0.123297 4e-06 1.020806 0.0
|
| 76 |
+
H H42 1 0.47026819 0.21230834 0.40068939 1 0.077548 2e-05 0.099733 0.116155 3e-06 1.048337 0.0
|
| 77 |
+
H H43 1 0.14573515 0.81627186 0.60402102 1 0.105642 0.001026 0.109913 0.124848 0.000413 0.994132 0.0
|
| 78 |
+
H H44 1 0.04591358 0.68712506 0.60479353 1 0.106509 0.001837 0.11461 0.079005 0.000525 1.034496 0.001
|
| 79 |
+
H H45 1 0.35520448 0.67924779 0.41496042 1 0.080354 0.001246 0.108765 0.121211 0.000504 0.99007 0.001
|
| 80 |
+
H H46 1 0.24751753 0.55547848 0.42400258 1 0.118683 0.002056 0.115339 0.084897 0.000674 1.013933 0.001
|
| 81 |
+
H H47 1 0.90214685 0.01734547 0.43610171 1 0.102727 -7.6e-05 0.101607 0.109058 -0.000122 1.030887 0.0
|
| 82 |
+
H H48 1 0.65433640 0.01382873 0.35911208 1 0.110442 -0.000157 0.107643 0.110252 -0.000227 1.043719 0.0
|
| 83 |
+
H H49 1 0.82184535 0.94433841 0.14373539 1 0.118176 -2.2e-05 0.118946 0.126947 -1.9e-05 0.970552 0.0
|
| 84 |
+
H H50 1 0.07420285 0.95197916 0.22290664 1 0.079269 1.1e-05 0.109957 0.117019 -0.0 0.983392 0.0
|
| 85 |
+
H H51 1 0.59300056 0.58082320 0.34652546 1 0.060493 5.3e-05 0.102492 0.121738 3.3e-05 1.016711 0.0
|
| 86 |
+
H H52 1 0.56566854 0.65009782 0.50204725 1 0.096317 3.5e-05 0.097525 0.110084 -1.2e-05 1.059682 0.0
|
| 87 |
+
H H53 1 0.84270033 0.66005563 0.77305703 1 0.075471 4.3e-05 0.104628 0.12322 5e-06 1.020546 0.0
|
| 88 |
+
H H54 1 0.06949065 0.59940189 0.81163083 1 0.107161 3.4e-05 0.09966 0.115363 4e-06 1.048883 0.0
|
| 89 |
+
H H55 1 0.54185643 0.39584597 0.21217742 1 0.094326 0.001029 0.110092 0.125309 0.000413 0.993813 0.0
|
| 90 |
+
H H56 1 0.44130305 0.39494733 0.08218323 1 0.058621 0.001875 0.114529 0.078548 0.000526 1.033876 0.001
|
| 91 |
+
H H57 1 0.94009902 0.58517790 0.26430514 1 0.08984 0.001242 0.108306 0.120698 0.000503 0.990306 0.001
|
| 92 |
+
H H58 1 0.82332316 0.57609181 0.13150273 1 0.105203 0.002066 0.116092 0.086271 0.000674 1.011735 0.001
|
| 93 |
+
H H59 1 0.46596725 0.56377367 0.58081000 1 0.109989 -7.4e-05 0.101366 0.10824 -0.000122 1.030925 0.0
|
| 94 |
+
H H60 1 0.29490438 0.64055082 0.65421463 1 0.094033 -0.000159 0.107873 0.110399 -0.00023 1.044133 0.0
|
| 95 |
+
H H61 1 0.67757591 0.85602650 0.80051718 1 0.090059 -2.2e-05 0.118777 0.126553 -1.9e-05 0.971065 0.0
|
| 96 |
+
H H62 1 0.85102571 0.77707478 0.72910411 1 0.060464 1e-05 0.109948 0.117722 -1e-06 0.983086 0.0
|
| 97 |
+
H H63 1 0.24601458 0.65332601 0.23403599 1 0.066605 5.6e-05 0.101654 0.120715 3.3e-05 1.017302 0.0
|
| 98 |
+
H H64 1 0.06329805 0.49773911 0.14779686 1 0.092147 3.3e-05 0.098217 0.112127 -1e-05 1.059836 0.0
|
| 99 |
+
H H65 1 0.06966328 0.22685003 0.88681188 1 0.08721 5e-05 0.104464 0.122721 5e-06 1.021073 0.0
|
| 100 |
+
H H66 1 0.25796390 0.18837973 0.78767118 1 0.087245 2.5e-05 0.099769 0.116437 4e-06 1.049139 0.0
|
| 101 |
+
H H67 1 0.32963741 0.78792037 0.18360946 1 0.056347 0.001039 0.10957 0.124318 0.00041 0.994928 0.0
|
| 102 |
+
H H68 1 0.35891972 0.91779972 0.31271477 1 0.096326 0.001865 0.113869 0.077917 0.000536 1.032589 0.001
|
| 103 |
+
H H69 1 0.67528251 0.73553037 0.32080246 1 0.090045 0.001256 0.108131 0.120751 0.000509 0.990327 0.001
|
| 104 |
+
H H70 1 0.69141431 0.86831862 0.44450911 1 0.112098 0.002029 0.115844 0.085835 0.000659 1.013015 0.001
|
| 105 |
+
H H71 1 0.88486209 0.41871125 0.98257073 1 0.094127 -7.6e-05 0.101549 0.10853 -0.000121 1.030715 0.0
|
| 106 |
+
H H72 1 0.64056296 0.34515213 0.98596771 1 0.112281 -0.000159 0.107525 0.109837 -0.000231 1.044235 0.0
|
| 107 |
+
H H73 1 0.87761336 0.19928021 0.05554150 1 0.119571 -2.2e-05 0.119199 0.127241 -1.9e-05 0.97012 0.0
|
| 108 |
+
H H74 1 0.12235357 0.27090114 0.04804202 1 0.071031 1e-05 0.110071 0.117178 -0.0 0.983535 0.0
|
| 109 |
+
C C75 1 0.76413444 0.13802215 0.53280219 1 0.427261 -0.010219 0.085088 0.171064 -0.010721 4.069744 -0.007
|
| 110 |
+
C C76 1 0.92361675 0.17885358 0.57668870 1 -0.150733 -0.005755 -0.110784 -0.191496 -0.00605 4.006141 -0.003
|
| 111 |
+
C C77 1 0.97247408 0.13508957 0.61106929 1 -0.059744 -0.006427 -0.111258 -0.189226 -0.006798 4.011471 -0.003
|
| 112 |
+
C C78 1 0.84298026 0.06746906 0.58814106 1 0.396489 -0.009371 0.085579 0.165667 -0.009678 4.054537 -0.006
|
| 113 |
+
C C79 1 0.84635023 0.01217100 0.61690401 1 0.032724 -0.005973 -0.005407 -0.085347 -0.00664 3.993634 -0.003
|
| 114 |
+
C C80 1 0.71561860 0.95224118 0.60031790 1 0.388434 -0.008978 0.084396 0.161109 -0.009209 4.061667 -0.006
|
| 115 |
+
C C81 1 0.71733412 0.89072685 0.62420715 1 -0.018493 -0.006499 -0.106089 -0.180602 -0.006946 3.998272 -0.004
|
| 116 |
+
C C82 1 0.57229697 0.84030130 0.59301759 1 -0.114597 -0.005469 -0.108491 -0.183959 -0.005792 3.99956 -0.003
|
| 117 |
+
C C83 1 0.48164311 0.87077746 0.54985216 1 0.418909 -0.010375 0.085638 0.16633 -0.01088 4.07029 -0.007
|
| 118 |
+
C C84 1 0.67298989 0.16662966 0.49183128 1 -0.010274 -0.00613 -0.004972 -0.084483 -0.006806 4.00097 -0.003
|
| 119 |
+
C C85 1 0.74275599 0.24231053 0.49170312 1 -0.047828 -0.002595 0.013314 0.129454 -0.002613 4.014558 -0.002
|
| 120 |
+
C C86 1 0.83167859 0.24070398 0.43807160 1 -0.100764 0.0037 -0.080961 -0.1748 0.001875 3.922289 0.003
|
| 121 |
+
C C87 1 0.88695914 0.31255307 0.43739136 1 0.536256 -0.001462 0.046025 0.096471 -0.002337 3.951347 -0.001
|
| 122 |
+
C C88 1 0.71438290 0.31691559 0.54265053 1 -0.008111 0.003682 -0.087464 -0.191979 0.001896 3.959352 0.003
|
| 123 |
+
C C89 1 0.77390239 0.38577795 0.53769609 1 0.464021 -0.000574 0.045064 0.095163 -0.001604 3.959234 -0.001
|
| 124 |
+
C C90 1 0.99499440 0.01580851 0.66528030 1 -0.006204 -9e-06 0.003606 0.097043 -5e-06 3.98764 0.0
|
| 125 |
+
C C91 1 0.11488934 0.99852614 0.62784350 1 -0.04073 -0.000326 -0.087903 -0.130199 -0.000359 3.959493 0.0
|
| 126 |
+
C C92 1 0.25446198 0.00041679 0.67096195 1 -0.042508 -6.6e-05 -0.078664 -0.107955 -9.4e-05 3.962355 0.0
|
| 127 |
+
C C93 1 0.27857078 0.02164370 0.75376960 1 0.094478 -0.000203 0.004287 0.049905 -0.0002 4.08668 0.0
|
| 128 |
+
C C94 1 0.15910762 0.03867585 0.79197499 1 -0.061331 -2e-05 -0.06856 -0.095113 -1.8e-05 3.939687 0.0
|
| 129 |
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C C95 1 0.01858646 0.03501333 0.74755570 1 -0.040985 -0.000296 -0.082706 -0.130569 -0.000294 3.955397 0.0
|
| 130 |
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C C96 1 0.42714067 0.02827846 0.79737456 1 0.814192 2.4e-05 0.181921 0.24904 1.9e-05 4.009309 0.0
|
| 131 |
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C C97 1 0.23107617 0.46716989 0.60524320 1 0.411705 -0.010272 0.085033 0.171148 -0.010742 4.069959 -0.007
|
| 132 |
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C C98 1 0.34650986 0.42319667 0.60219993 1 0.016707 -0.005696 -0.111005 -0.191925 -0.006086 4.004765 -0.003
|
| 133 |
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C C99 1 0.36105142 0.38884638 0.52409054 1 -0.159463 -0.006494 -0.109947 -0.185891 -0.006826 4.008924 -0.003
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| 134 |
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C C100 1 0.25464263 0.41183700 0.47939503 1 0.364361 -0.009445 0.085551 0.164891 -0.009712 4.057557 -0.006
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| 135 |
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C C101 1 0.22937965 0.38307805 0.39534913 1 0.043936 -0.005973 -0.004808 -0.084843 -0.006654 3.994974 -0.003
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| 136 |
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C C102 1 0.11523368 0.39961844 0.35194633 1 0.369191 -0.009001 0.084296 0.161699 -0.009221 4.067498 -0.006
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| 137 |
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C C103 1 0.09312434 0.37570255 0.26656354 1 -0.037404 -0.006533 -0.106583 -0.182784 -0.006956 4.001264 -0.004
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| 138 |
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C C104 1 0.97929891 0.40688015 0.24727747 1 -0.091901 -0.005445 -0.107675 -0.181061 -0.0058 3.999571 -0.003
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| 139 |
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C C105 1 0.93174396 0.45005611 0.32088211 1 0.420413 -0.010403 0.08631 0.167844 -0.010894 4.07008 -0.007
|
| 140 |
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C C106 1 0.18110755 0.50820275 0.67484770 1 0.007825 -0.006118 -0.005949 -0.087009 -0.006839 4.00254 -0.003
|
| 141 |
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C C107 1 0.25106409 0.50827977 0.75063081 1 -0.010558 -0.002551 0.014538 0.132224 -0.002565 4.009888 -0.002
|
| 142 |
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C C108 1 0.39355315 0.56201223 0.80268726 1 -0.01951 0.003655 -0.081874 -0.177486 0.001869 3.923048 0.003
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| 143 |
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C C109 1 0.44946699 0.56278980 0.87526782 1 0.52229 -0.001415 0.046791 0.098791 -0.002296 3.948048 -0.001
|
| 144 |
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C C110 1 0.17185513 0.45726337 0.77426053 1 -0.078026 0.00368 -0.087005 -0.19122 0.001888 3.957224 0.003
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| 145 |
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C C111 1 0.23635439 0.46227296 0.84809599 1 0.496066 -0.000626 0.044529 0.093319 -0.001589 3.957843 -0.001
|
| 146 |
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C C112 1 0.32980005 0.33478404 0.35073194 1 0.022559 -6e-06 0.003297 0.09716 -5e-06 3.987296 0.0
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| 147 |
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C C113 1 0.48717189 0.37229541 0.37106381 1 -0.053467 -0.000336 -0.087123 -0.128056 -0.000367 3.956454 0.0
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| 148 |
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C C114 1 0.58380831 0.32931891 0.32986110 1 -0.066453 -6.9e-05 -0.079185 -0.10901 -9.7e-05 3.960743 0.0
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| 149 |
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C C115 1 0.52523061 0.24654887 0.26816682 1 0.05998 -0.000212 0.004903 0.04993 -0.000209 4.08498 0.0
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| 150 |
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C C116 1 0.36756028 0.20824236 0.24685752 1 -0.020133 -1.9e-05 -0.067288 -0.092146 -1.8e-05 3.939568 0.0
|
| 151 |
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C C117 1 0.27131743 0.25253785 0.28757066 1 -0.002763 -0.000293 -0.084148 -0.134499 -0.000293 3.957528 0.0
|
| 152 |
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C C118 1 0.63015482 0.20299611 0.23111812 1 0.845789 2.5e-05 0.182504 0.249561 1.8e-05 4.008753 0.0
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| 153 |
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C C119 1 0.62608665 0.39485186 0.86202821 1 0.476397 -0.010151 0.085688 0.171949 -0.010696 4.069663 -0.007
|
| 154 |
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C C120 1 0.74469125 0.39794314 0.82121080 1 -0.14319 -0.005762 -0.110829 -0.190591 -0.006052 4.004138 -0.003
|
| 155 |
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C C121 1 0.83724192 0.47610074 0.86495881 1 -0.020265 -0.006384 -0.110942 -0.18912 -0.0068 4.012993 -0.003
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| 156 |
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C C122 1 0.77532968 0.52075578 0.93253277 1 0.398524 -0.009377 0.084677 0.163818 -0.009681 4.057734 -0.006
|
| 157 |
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C C123 1 0.83402224 0.60479109 0.98784395 1 -0.027659 -0.005985 -0.004286 -0.082781 -0.006597 3.992999 -0.003
|
| 158 |
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C C124 1 0.76325648 0.64813362 0.04777916 1 0.444196 -0.008959 0.083433 0.158391 -0.009236 4.06766 -0.006
|
| 159 |
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C C125 1 0.82654705 0.73349929 0.10930020 1 -0.054657 -0.006534 -0.105939 -0.179351 -0.006952 3.999656 -0.004
|
| 160 |
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C C126 1 0.73192858 0.75273555 0.15970750 1 -0.071577 -0.005452 -0.108136 -0.185354 -0.005817 4.00002 -0.003
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| 161 |
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C C127 1 0.61077709 0.67910710 0.12923393 1 0.396373 -0.010438 0.086406 0.169521 -0.010914 4.067296 -0.007
|
| 162 |
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C C128 1 0.50645905 0.32522350 0.83339657 1 -0.027819 -0.006199 -0.006027 -0.088523 -0.006862 4.001924 -0.003
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| 163 |
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C C129 1 0.50070705 0.24943389 0.75774823 1 -0.013074 -0.002588 0.014256 0.133177 -0.002599 4.010539 -0.002
|
| 164 |
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C C130 1 0.59101637 0.19730455 0.75938660 1 0.004242 0.003655 -0.082017 -0.177563 0.001884 3.925565 0.003
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| 165 |
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C C131 1 0.57438604 0.12475735 0.68758173 1 0.495956 -0.001328 0.04793 0.099964 -0.002243 3.947116 -0.001
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| 166 |
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C C132 1 0.39797499 0.22585471 0.68310575 1 -0.071198 0.003637 -0.086635 -0.191924 0.001872 3.957565 0.003
|
| 167 |
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C C133 1 0.38859502 0.15203054 0.61425614 1 0.459544 -0.000678 0.045032 0.094511 -0.001673 3.958894 -0.001
|
| 168 |
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C C134 1 0.97904815 0.64948905 0.98419326 1 -0.00833 -1e-05 0.004232 0.097359 -4e-06 3.989012 0.0
|
| 169 |
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C C135 1 0.11622979 0.62934040 0.00150969 1 0.010768 -0.000338 -0.088416 -0.129984 -0.000374 3.960313 0.0
|
| 170 |
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C C136 1 0.25393703 0.67062519 0.99970250 1 -0.086764 -7.1e-05 -0.078207 -0.106715 -9.8e-05 3.959921 0.0
|
| 171 |
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C C137 1 0.25684304 0.73223361 0.97849777 1 0.062352 -0.000195 0.003708 0.048429 -0.000191 4.08833 0.0
|
| 172 |
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C C138 1 0.12030853 0.75336699 0.96138878 1 -0.067955 -2.1e-05 -0.068982 -0.095186 -1.9e-05 3.941487 0.0
|
| 173 |
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C C139 1 0.98344778 0.71256943 0.96497711 1 -0.008129 -0.000281 -0.082777 -0.130983 -0.00028 3.957653 0.0
|
| 174 |
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C C140 1 0.39884273 0.76929244 0.97198981 1 0.830101 2.5e-05 0.181942 0.249359 1.9e-05 4.008747 0.0
|
| 175 |
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C C141 1 0.23586471 0.86197539 0.46719653 1 0.42738 -0.010219 0.085109 0.171069 -0.010721 4.069571 -0.007
|
| 176 |
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C C142 1 0.07638190 0.82114518 0.42331107 1 -0.150643 -0.005755 -0.110809 -0.191566 -0.006049 4.006242 -0.003
|
| 177 |
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C C143 1 0.02752617 0.86490797 0.38892952 1 -0.060078 -0.006427 -0.111226 -0.189117 -0.006798 4.011497 -0.003
|
| 178 |
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C C144 1 0.15701938 0.93252726 0.41185451 1 0.396513 -0.009371 0.085534 0.165567 -0.009678 4.054628 -0.006
|
| 179 |
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C C145 1 0.15365224 0.98782654 0.38309287 1 0.031927 -0.005974 -0.005454 -0.085454 -0.006642 3.993676 -0.003
|
| 180 |
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C C146 1 0.28438498 0.04775636 0.39967959 1 0.389292 -0.008977 0.084454 0.161218 -0.009208 4.061737 -0.006
|
| 181 |
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C C147 1 0.28266785 0.10927192 0.37579288 1 -0.018512 -0.006499 -0.106098 -0.18063 -0.006946 3.998335 -0.004
|
| 182 |
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C C148 1 0.42770370 0.15969931 0.40698476 1 -0.114544 -0.005468 -0.108453 -0.183941 -0.005791 3.999612 -0.003
|
| 183 |
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C C149 1 0.51835665 0.12922130 0.45014822 1 0.418955 -0.010374 0.085726 0.166469 -0.01088 4.070423 -0.007
|
| 184 |
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C C150 1 0.32700845 0.83336849 0.50816871 1 -0.010296 -0.00613 -0.004914 -0.084324 -0.006806 4.000755 -0.003
|
| 185 |
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C C151 1 0.25724518 0.75768885 0.50829766 1 -0.047672 -0.002595 0.013326 0.129401 -0.002613 4.014596 -0.002
|
| 186 |
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C C152 1 0.16831925 0.75929540 0.56192840 1 -0.100724 0.0037 -0.081016 -0.174875 0.001875 3.922304 0.003
|
| 187 |
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C C153 1 0.11303981 0.68744631 0.56260872 1 0.536252 -0.001462 0.046085 0.096592 -0.002337 3.951321 -0.001
|
| 188 |
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C C154 1 0.28562048 0.68308379 0.45735199 1 -0.008142 0.003682 -0.087445 -0.191967 0.001896 3.959327 0.003
|
| 189 |
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C C155 1 0.22610130 0.61422204 0.46230674 1 0.464009 -0.000574 0.045009 0.095099 -0.001604 3.959175 -0.001
|
| 190 |
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C C156 1 0.00500524 0.98418780 0.33471580 1 -0.006113 -9e-06 0.003547 0.097017 -5e-06 3.987589 0.0
|
| 191 |
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C C157 1 0.88511091 0.00147140 0.37215269 1 -0.040681 -0.000327 -0.087909 -0.13031 -0.00036 3.959443 0.0
|
| 192 |
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C C158 1 0.74553736 0.99957892 0.32903332 1 -0.042888 -6.6e-05 -0.078662 -0.108005 -9.4e-05 3.962529 0.0
|
| 193 |
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C C159 1 0.72143039 0.97835568 0.24622803 1 0.094507 -0.000203 0.004259 0.049924 -0.0002 4.086755 0.0
|
| 194 |
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C C160 1 0.84089627 0.96132230 0.20802072 1 -0.061326 -2e-05 -0.068541 -0.095084 -1.8e-05 3.93947 0.0
|
| 195 |
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C C161 1 0.98141410 0.96498482 0.25244027 1 -0.041164 -0.000296 -0.082665 -0.13056 -0.000293 3.955431 0.0
|
| 196 |
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C C162 1 0.57286099 0.97171969 0.20262359 1 0.814339 2.5e-05 0.181902 0.249013 1.9e-05 4.009301 0.0
|
| 197 |
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C C163 1 0.76892574 0.53283317 0.39475828 1 0.41157 -0.010272 0.085025 0.171108 -0.010741 4.070114 -0.007
|
| 198 |
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C C164 1 0.65349426 0.57680639 0.39780173 1 0.01687 -0.005695 -0.111026 -0.191933 -0.006085 4.004652 -0.003
|
| 199 |
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C C165 1 0.63895381 0.61115668 0.47591172 1 -0.159514 -0.006494 -0.109921 -0.185864 -0.006826 4.008821 -0.003
|
| 200 |
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C C166 1 0.74536370 0.58816606 0.52060732 1 0.363632 -0.009445 0.085537 0.16492 -0.009712 4.057613 -0.006
|
| 201 |
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C C167 1 0.77062558 0.61692501 0.60465313 1 0.044791 -0.005973 -0.004742 -0.084822 -0.006654 3.995024 -0.003
|
| 202 |
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C C168 1 0.88476791 0.60038400 0.64805642 1 0.369216 -0.009001 0.084201 0.161541 -0.009221 4.067713 -0.006
|
| 203 |
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C C169 1 0.90687412 0.62429806 0.73343864 1 -0.03745 -0.006533 -0.106591 -0.182929 -0.006956 4.001231 -0.004
|
| 204 |
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C C170 1 0.02069955 0.59312046 0.75272524 1 -0.091889 -0.005445 -0.107693 -0.181075 -0.0058 3.999643 -0.003
|
| 205 |
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C C171 1 0.06825561 0.54994449 0.67912015 1 0.420414 -0.010404 0.0863 0.167876 -0.010894 4.070033 -0.007
|
| 206 |
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C C172 1 0.81889060 0.49179724 0.32515313 1 0.007812 -0.006119 -0.005987 -0.086986 -0.00684 4.002623 -0.003
|
| 207 |
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C C173 1 0.74893578 0.49172145 0.24937019 1 -0.010513 -0.002552 0.014568 0.132206 -0.002566 4.009941 -0.002
|
| 208 |
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C C174 1 0.60644593 0.43798960 0.19731449 1 -0.019516 0.003655 -0.081866 -0.177443 0.001869 3.923029 0.003
|
| 209 |
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C C175 1 0.55053098 0.43721203 0.12473384 1 0.522302 -0.001415 0.046741 0.098769 -0.002296 3.947955 -0.001
|
| 210 |
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C C176 1 0.82814395 0.54273846 0.22574069 1 -0.078055 0.00368 -0.087033 -0.19125 0.001887 3.957202 0.003
|
| 211 |
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C C177 1 0.76364327 0.53772826 0.15190484 1 0.494998 -0.000628 0.044525 0.09327 -0.001589 3.957875 -0.001
|
| 212 |
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C C178 1 0.67020407 0.66521902 0.64926971 1 0.022469 -6e-06 0.00327 0.097181 -5e-06 3.98721 0.0
|
| 213 |
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C C179 1 0.51283352 0.62770581 0.62893762 1 -0.053492 -0.000336 -0.087199 -0.128125 -0.000367 3.956441 0.0
|
| 214 |
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C C180 1 0.41619649 0.67068108 0.67013971 1 -0.066454 -7e-05 -0.079133 -0.108877 -9.7e-05 3.960575 0.0
|
| 215 |
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C C181 1 0.47477308 0.75345112 0.73183443 1 0.059973 -0.000212 0.004903 0.049894 -0.000209 4.084905 0.0
|
| 216 |
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C C182 1 0.63244322 0.79175948 0.75314457 1 -0.020204 -1.8e-05 -0.06736 -0.092214 -1.8e-05 3.939463 0.0
|
| 217 |
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C C183 1 0.72868779 0.74746520 0.71243212 1 -0.002764 -0.000294 -0.084107 -0.134491 -0.000293 3.957537 0.0
|
| 218 |
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C C184 1 0.36984715 0.79700266 0.76888087 1 0.845855 2.5e-05 0.182591 0.249699 1.8e-05 4.008482 0.0
|
| 219 |
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C C185 1 0.37391262 0.60514813 0.13797061 1 0.476042 -0.01015 0.085609 0.171876 -0.010695 4.069741 -0.007
|
| 220 |
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C C186 1 0.25530863 0.60205807 0.17878863 1 -0.143237 -0.005762 -0.11084 -0.190624 -0.006052 4.004145 -0.003
|
| 221 |
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C C187 1 0.16276047 0.52390109 0.13504267 1 -0.020128 -0.006383 -0.110909 -0.189086 -0.006799 4.012932 -0.003
|
| 222 |
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C C188 1 0.22467020 0.47924544 0.06746718 1 0.398588 -0.009378 0.084635 0.163741 -0.009682 4.057747 -0.006
|
| 223 |
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C C189 1 0.16597542 0.39521013 0.01215531 1 -0.027728 -0.005985 -0.00425 -0.082728 -0.006597 3.992909 -0.003
|
| 224 |
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C C190 1 0.23674229 0.35186760 0.95222123 1 0.449744 -0.008949 0.083471 0.158385 -0.009235 4.06763 -0.006
|
| 225 |
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C C191 1 0.17345283 0.26650193 0.89070027 1 -0.0602 -0.006544 -0.105982 -0.179438 -0.006952 3.999608 -0.004
|
| 226 |
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C C192 1 0.26807320 0.24726506 0.84029337 1 -0.071556 -0.005452 -0.10812 -0.185303 -0.005817 3.999984 -0.003
|
| 227 |
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C C193 1 0.38922278 0.32089411 0.87076811 1 0.396418 -0.010438 0.086408 0.169519 -0.010914 4.067184 -0.007
|
| 228 |
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C C194 1 0.49353800 0.67477649 0.16660260 1 -0.027528 -0.006199 -0.00598 -0.088379 -0.006863 4.002028 -0.003
|
| 229 |
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C C195 1 0.49929080 0.75056549 0.24224915 1 -0.012742 -0.002588 0.014277 0.133097 -0.0026 4.010598 -0.002
|
| 230 |
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C C196 1 0.40898228 0.80269421 0.24061003 1 0.003849 0.003656 -0.082056 -0.177558 0.001884 3.925463 0.003
|
| 231 |
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C C197 1 0.42561513 0.87524203 0.31241591 1 0.496154 -0.001329 0.047882 0.099901 -0.002243 3.947155 -0.001
|
| 232 |
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C C198 1 0.60202255 0.77414405 0.31689184 1 -0.071155 0.003637 -0.086674 -0.191916 0.001872 3.957732 0.003
|
| 233 |
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C C199 1 0.61140050 0.84796639 0.38574045 1 0.459846 -0.00068 0.045036 0.094423 -0.001673 3.959204 -0.001
|
| 234 |
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C C200 1 0.02094982 0.35051278 0.01580630 1 -0.0083 -1e-05 0.004224 0.097464 -3e-06 3.988854 0.0
|
| 235 |
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C C201 1 0.88376677 0.37066082 0.99849105 1 0.010293 -0.000338 -0.088333 -0.129939 -0.000374 3.96035 0.0
|
| 236 |
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C C202 1 0.74605700 0.32937542 0.00029881 1 -0.086576 -7.1e-05 -0.078241 -0.106806 -9.8e-05 3.959979 0.0
|
| 237 |
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C C203 1 0.74314927 0.26776577 0.02150232 1 0.062373 -0.000195 0.003805 0.048755 -0.000191 4.088148 0.0
|
| 238 |
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C C204 1 0.87968772 0.24663362 0.03861061 1 -0.067976 -2.1e-05 -0.069016 -0.095317 -1.9e-05 3.941614 0.0
|
| 239 |
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C C205 1 0.01654847 0.28743117 0.03502175 1 -0.008078 -0.000282 -0.082828 -0.131157 -0.00028 3.957745 0.0
|
| 240 |
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C C206 1 0.60115168 0.23070449 0.02800774 1 0.829778 2.5e-05 0.181586 0.248863 1.9e-05 4.00882 0.0
|
| 241 |
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N N207 1 0.71571818 0.06932891 0.53933669 1 -1.126872 -0.002942 -0.346228 -0.309485 -0.002883 3.459452 0.0
|
| 242 |
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N N208 1 0.56934953 0.94018863 0.55547477 1 -1.143604 -0.001889 -0.350479 -0.317978 -0.002212 3.477236 0.001
|
| 243 |
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N N209 1 0.85926715 0.38413060 0.48613555 1 -1.197919 0.071577 -0.309471 -0.216561 0.038315 3.52887 0.062
|
| 244 |
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N N210 1 0.55238775 0.03509727 0.83002284 1 -1.137228 -6.3e-05 -0.322599 -0.381623 -9e-05 2.699532 0.0
|
| 245 |
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N N211 1 0.17622639 0.46067426 0.53003353 1 -1.129807 -0.003048 -0.347279 -0.309633 -0.002966 3.46148 0.0
|
| 246 |
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N N212 1 0.01381366 0.44445768 0.38469478 1 -1.159293 -0.00175 -0.350564 -0.318781 -0.002089 3.479955 0.001
|
| 247 |
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N N213 1 0.37313007 0.51397851 0.89807603 1 -1.205661 0.071595 -0.310371 -0.217643 0.038294 3.526881 0.062
|
| 248 |
+
N N214 1 0.72256446 0.17027209 0.20518006 1 -1.146325 -6.6e-05 -0.323892 -0.382868 -9.3e-05 2.700931 0.0
|
| 249 |
+
N N215 1 0.64626278 0.47005888 0.93067817 1 -1.128528 -0.003046 -0.34542 -0.30781 -0.002965 3.459995 0.0
|
| 250 |
+
N N216 1 0.62905888 0.61533379 0.05982259 1 -1.151476 -0.001763 -0.350475 -0.317615 -0.002109 3.476267 0.001
|
| 251 |
+
N N217 1 0.47531611 0.10200066 0.61595059 1 -1.195203 0.071483 -0.310803 -0.218635 0.038192 3.527867 0.062
|
| 252 |
+
N N218 1 0.51728771 0.79520542 0.96526495 1 -1.143432 -5.8e-05 -0.322572 -0.381661 -8.6e-05 2.698694 0.0
|
| 253 |
+
N N219 1 0.28428066 0.93066802 0.46066067 1 -1.126792 -0.002942 -0.346201 -0.309408 -0.002883 3.459229 0.0
|
| 254 |
+
N N220 1 0.43065214 0.05980952 0.44452339 1 -1.143766 -0.001888 -0.350497 -0.318007 -0.002212 3.477373 0.001
|
| 255 |
+
N N221 1 0.14073482 0.61586816 0.51386606 1 -1.19798 0.071581 -0.309469 -0.216567 0.038317 3.528883 0.062
|
| 256 |
+
N N222 1 0.44761231 0.96490211 0.16997523 1 -1.137206 -6.3e-05 -0.322575 -0.381621 -9.1e-05 2.699452 0.0
|
| 257 |
+
N N223 1 0.82377601 0.53932757 0.46996690 1 -1.129798 -0.003048 -0.347253 -0.30961 -0.002967 3.461529 0.0
|
| 258 |
+
N N224 1 0.98618763 0.55554415 0.61530766 1 -1.159212 -0.001749 -0.35051 -0.318656 -0.002089 3.479867 0.001
|
| 259 |
+
N N225 1 0.62686649 0.48602271 0.10192524 1 -1.205657 0.071593 -0.310341 -0.217619 0.038293 3.526846 0.062
|
| 260 |
+
N N226 1 0.27743610 0.82972607 0.79481906 1 -1.146335 -6.6e-05 -0.323955 -0.382971 -9.3e-05 2.700728 0.0
|
| 261 |
+
N N227 1 0.35373599 0.52994234 0.06932118 1 -1.128558 -0.003046 -0.345401 -0.307795 -0.002966 3.460017 0.0
|
| 262 |
+
N N228 1 0.37094019 0.38466804 0.94017864 1 -1.151549 -0.001763 -0.350509 -0.317615 -0.002109 3.476312 0.001
|
| 263 |
+
N N229 1 0.52468224 0.89799750 0.38404678 1 -1.195449 0.071488 -0.310684 -0.218447 0.038193 3.527917 0.062
|
| 264 |
+
N N230 1 0.48270203 0.20478660 0.03472998 1 -1.143175 -5.8e-05 -0.322241 -0.381288 -8.6e-05 2.698668 0.0
|
qmof_database/relaxed_structures/qmof-5bc7a5e.cif
ADDED
|
@@ -0,0 +1,135 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_K2H3C6N7O4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.44243619
|
| 5 |
+
_cell_length_b 9.57860732
|
| 6 |
+
_cell_length_c 15.48256573
|
| 7 |
+
_cell_angle_alpha 90.00003202
|
| 8 |
+
_cell_angle_beta 89.99997147
|
| 9 |
+
_cell_angle_gamma 109.17093142
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural K2H3C6N7O4
|
| 12 |
+
_chemical_formula_sum 'K8 H12 C24 N28 O16'
|
| 13 |
+
_cell_volume 1042.51473001
|
| 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 |
+
K K0 1 0.95030432 0.89436405 0.66043128 1 0 0.924862 0 0.482583 0 0 0.869606 0 0.677884 0 0 0.884205 0 0.655145 0 0 0.834821 0.858713 0 0.694227 0
|
| 49 |
+
K K1 1 0.54969483 0.60563652 0.16043146 1 0 0.924866 0 0.482585 0 0 0.869605 0 0.67789 0 0 0.884206 0 0.65515 0 0 0.834818 0.858707 0 0.694243 0
|
| 50 |
+
K K2 1 0.04969436 0.10563723 0.33956905 1 0 0.924875 0 0.482576 0 0 0.869607 0 0.677894 0 0 0.884207 0 0.655154 0 0 0.83482 0.858715 0 0.694235 0
|
| 51 |
+
K K3 1 0.45031004 0.39436033 0.83957210 1 0 0.924863 0 0.482571 0 0 0.869587 0 0.677897 0 0 0.884189 0 0.655156 0 0 0.834825 0.858696 0 0.694238 0
|
| 52 |
+
K K4 1 0.53090501 0.06421520 0.69404447 1 0 0.926882 0 0.440814 0 0 0.867707 0 0.630468 0 0 0.883496 0 0.607117 0 0 0.784745 0.855913 0 0.647328 0
|
| 53 |
+
K K5 1 0.96909482 0.43578608 0.19404467 1 0 0.926885 0 0.440812 0 0 0.867703 0 0.630481 0 0 0.883491 0 0.607133 0 0 0.784747 0.855909 0 0.647341 0
|
| 54 |
+
K K6 1 0.46909636 0.93578607 0.30595521 1 0 0.926881 0 0.440813 0 0 0.867695 0 0.630484 0 0 0.883483 0 0.607135 0 0 0.784738 0.8559 0 0.647346 0
|
| 55 |
+
K K7 1 0.03090608 0.56421408 0.80595566 1 0 0.926882 0 0.440814 0 0 0.867692 0 0.63049 0 0 0.883482 0 0.60714 0 0 0.784738 0.855898 0 0.647351 0
|
| 56 |
+
H H8 1 0.92848967 0.70912026 0.30530664 1 0 0.349069 0 0.912317 0 0 0.323968 0 0.981822 0 0 0.335637 0 0.970761 0 0 0.323845 0.315825 0 0.989485 0
|
| 57 |
+
H H9 1 0.57150891 0.79087930 0.80530587 1 0 0.349026 0 0.912332 0 0 0.32392 0 0.981837 0 0 0.335589 0 0.970777 0 0 0.32384 0.315777 0 0.9895 0
|
| 58 |
+
H H10 1 0.07151123 0.29087991 0.69469369 1 0 0.349077 0 0.912297 0 0 0.323973 0 0.981804 0 0 0.335643 0 0.970744 0 0 0.323837 0.31583 0 0.989468 0
|
| 59 |
+
H H11 1 0.42848884 0.20911976 0.19469381 1 0 0.349067 0 0.912305 0 0 0.323967 0 0.981809 0 0 0.335636 0 0.970748 0 0 0.323836 0.315824 0 0.989472 0
|
| 60 |
+
H H12 1 0.35217879 0.13570887 0.53998671 1 0 0.40318 0 0.907575 0 0 0.366983 0 0.983322 0 0 0.377593 0 0.967357 0 0 0.285734 0.359434 0 0.994684 0
|
| 61 |
+
H H13 1 0.14782005 0.36429070 0.03998696 1 0 0.403188 0 0.907559 0 0 0.366992 0 0.983305 0 0 0.377602 0 0.967341 0 0 0.285735 0.359444 0 0.994667 0
|
| 62 |
+
H H14 1 0.64782076 0.86429130 0.46001297 1 0 0.403186 0 0.907569 0 0 0.366988 0 0.983317 0 0 0.377598 0 0.967353 0 0 0.285734 0.35944 0 0.994679 0
|
| 63 |
+
H H15 1 0.85217817 0.63570948 0.96001337 1 0 0.403194 0 0.907554 0 0 0.366995 0 0.983305 0 0 0.377604 0 0.967341 0 0 0.285737 0.359446 0 0.994667 0
|
| 64 |
+
H H16 1 0.23873231 0.97567622 0.51209550 1 0 0.415586 0 0.88923 0 0 0.386757 0 0.951097 0 0 0.397745 0 0.934644 0 0 0.291255 0.378906 0 0.962884 0
|
| 65 |
+
H H17 1 0.26126680 0.52432484 0.01209560 1 0 0.415602 0 0.889209 0 0 0.386768 0 0.951083 0 0 0.397756 0 0.934632 0 0 0.291263 0.378916 0 0.962873 0
|
| 66 |
+
H H18 1 0.76126772 0.02432506 0.48790483 1 0 0.415608 0 0.889196 0 0 0.386788 0 0.951048 0 0 0.397776 0 0.934596 0 0 0.291268 0.378936 0 0.962837 0
|
| 67 |
+
H H19 1 0.73873276 0.47567533 0.98790538 1 0 0.415591 0 0.889223 0 0 0.38676 0 0.951093 0 0 0.397748 0 0.934641 0 0 0.291254 0.378908 0 0.962882 0
|
| 68 |
+
C C20 1 0.60863163 0.37528150 0.50034019 1 0 0.609026 0 3.85025 0 0 0.55417 0 4.139304 0 0 0.58374 0 4.144617 0 0 0.351413 0.534487 0 4.135052 0
|
| 69 |
+
C C21 1 0.89136740 0.12471743 0.00033836 1 0 0.608944 0 3.85039 0 0 0.554201 0 4.139274 0 0 0.583775 0 4.144578 0 0 0.351321 0.534518 0 4.135025 0
|
| 70 |
+
C C22 1 0.39136793 0.62471867 0.49966014 1 0 0.609051 0 3.850259 0 0 0.554172 0 4.139343 0 0 0.583726 0 4.144677 0 0 0.351408 0.534489 0 4.135091 0
|
| 71 |
+
C C23 1 0.10863168 0.87528163 0.99966068 1 0 0.609043 0 3.850256 0 0 0.554189 0 4.139301 0 0 0.583762 0 4.144609 0 0 0.351391 0.534506 0 4.13505 0
|
| 72 |
+
C C24 1 0.70871524 0.42484402 0.64284435 1 0 0.732235 0 3.927468 0 0 0.681967 0 4.230987 0 0 0.715467 0 4.226742 0 0 0.295552 0.65946 0 4.233072 0
|
| 73 |
+
C C25 1 0.79128375 0.07515833 0.14284252 1 0 0.732238 0 3.927443 0 0 0.681987 0 4.23094 0 0 0.715489 0 4.226691 0 0 0.29551 0.659481 0 4.233025 0
|
| 74 |
+
C C26 1 0.29128613 0.57515725 0.35715598 1 0 0.732179 0 3.927588 0 0 0.681932 0 4.231078 0 0 0.715433 0 4.226831 0 0 0.295538 0.659425 0 4.233161 0
|
| 75 |
+
C C27 1 0.20871493 0.92484295 0.85715652 1 0 0.73224 0 3.927444 0 0 0.681954 0 4.230994 0 0 0.715453 0 4.22675 0 0 0.295521 0.659448 0 4.233078 0
|
| 76 |
+
C C28 1 0.86954820 0.59696713 0.53947518 1 0 0.60263 0 3.868807 0 0 0.545353 0 4.169001 0 0 0.575569 0 4.173179 0 0 0.338953 0.525196 0 4.165527 0
|
| 77 |
+
C C29 1 0.63045285 0.90303445 0.03947545 1 0 0.602632 0 3.868811 0 0 0.545348 0 4.169016 0 0 0.575565 0 4.173194 0 0 0.338955 0.525192 0 4.165541 0
|
| 78 |
+
C C30 1 0.13045182 0.40303415 0.46052450 1 0 0.602703 0 3.868725 0 0 0.545381 0 4.168988 0 0 0.575598 0 4.173163 0 0 0.338981 0.525225 0 4.165514 0
|
| 79 |
+
C C31 1 0.36954939 0.09696571 0.96052488 1 0 0.602684 0 3.868815 0 0 0.545404 0 4.169015 0 0 0.57562 0 4.173194 0 0 0.338986 0.525248 0 4.165543 0
|
| 80 |
+
C C32 1 0.02365170 0.76390296 0.43288897 1 0 0.761878 0 3.873152 0 0 0.699775 0 4.174457 0 0 0.73499 0 4.168945 0 0 0.336715 0.676007 0 4.177697 0
|
| 81 |
+
C C33 1 0.47634663 0.73609729 0.93288808 1 0 0.761708 0 3.873423 0 0 0.699626 0 4.174669 0 0 0.734841 0 4.169161 0 0 0.336683 0.675859 0 4.177905 0
|
| 82 |
+
C C34 1 0.97634833 0.23609832 0.56711071 1 0 0.761851 0 3.873201 0 0 0.69976 0 4.174485 0 0 0.734976 0 4.168973 0 0 0.336714 0.675992 0 4.177726 0
|
| 83 |
+
C C35 1 0.52365246 0.26390177 0.06711224 1 0 0.761933 0 3.873087 0 0 0.699845 0 4.174373 0 0 0.735061 0 4.168861 0 0 0.336752 0.676077 0 4.177614 0
|
| 84 |
+
C C36 1 0.77282420 0.54280414 0.38891810 1 0 0.638819 0 3.794126 0 0 0.574912 0 4.084727 0 0 0.606031 0 4.087353 0 0 0.377366 0.554115 0 4.082383 0
|
| 85 |
+
C C37 1 0.72717518 0.95719438 0.88891670 1 0 0.638635 0 3.794232 0 0 0.574882 0 4.084619 0 0 0.606 0 4.087244 0 0 0.377321 0.554087 0 4.082278 0
|
| 86 |
+
C C38 1 0.22717582 0.45719714 0.61108223 1 0 0.63875 0 3.793997 0 0 0.574833 0 4.084615 0 0 0.60595 0 4.08724 0 0 0.377288 0.554038 0 4.082274 0
|
| 87 |
+
C C39 1 0.27282344 0.04280358 0.11108234 1 0 0.638691 0 3.794027 0 0 0.574775 0 4.084651 0 0 0.605895 0 4.087275 0 0 0.377277 0.55398 0 4.082309 0
|
| 88 |
+
C C40 1 0.53306589 0.32676099 0.35523892 1 0 0.749618 0 3.872175 0 0 0.699819 0 4.170973 0 0 0.73418 0 4.164843 0 0 0.32859 0.676743 0 4.174313 0
|
| 89 |
+
C C41 1 0.96693288 0.17323820 0.85523736 1 0 0.749474 0 3.872525 0 0 0.699708 0 4.17127 0 0 0.734062 0 4.16515 0 0 0.328562 0.676631 0 4.174611 0
|
| 90 |
+
C C42 1 0.46693414 0.67324029 0.64476141 1 0 0.749448 0 3.872453 0 0 0.699684 0 4.171204 0 0 0.734044 0 4.165075 0 0 0.328529 0.676608 0 4.174543 0
|
| 91 |
+
C C43 1 0.03306574 0.82675976 0.14476168 1 0 0.749503 0 3.872452 0 0 0.699757 0 4.171177 0 0 0.734118 0 4.165047 0 0 0.328596 0.67668 0 4.174516 0
|
| 92 |
+
N N44 1 0.75330688 0.50574879 0.47562918 1 0 -0.380701 0 3.392719 0 0 -0.288458 0 3.613154 0 0 -0.314762 0 3.628542 0 0 -0.210765 -0.271017 0 3.602388 0
|
| 93 |
+
N N45 1 0.74669110 0.99424979 0.97562778 1 0 -0.38059 0 3.392827 0 0 -0.288454 0 3.61322 0 0 -0.314753 0 3.628589 0 0 -0.210686 -0.271012 0 3.602455 0
|
| 94 |
+
N N46 1 0.24669315 0.49425249 0.52437115 1 0 -0.380723 0 3.392684 0 0 -0.288456 0 3.613137 0 0 -0.314755 0 3.628534 0 0 -0.210741 -0.271015 0 3.602372 0
|
| 95 |
+
N N47 1 0.25330752 0.00574816 0.02437125 1 0 -0.380659 0 3.39272 0 0 -0.288409 0 3.613149 0 0 -0.314712 0 3.628531 0 0 -0.210742 -0.270968 0 3.602383 0
|
| 96 |
+
N N48 1 0.58470071 0.33871736 0.58309197 1 0 -0.634185 0 2.972252 0 0 -0.59119 0 3.249798 0 0 -0.616709 0 3.254619 0 0 -0.390181 -0.573802 0 3.246028 0
|
| 97 |
+
N N49 1 0.91530142 0.16128273 0.08309080 1 0 -0.634136 0 2.972231 0 0 -0.591178 0 3.249711 0 0 -0.616699 0 3.254528 0 0 -0.390123 -0.57379 0 3.24594 0
|
| 98 |
+
N N50 1 0.41530154 0.66128280 0.41690900 1 0 -0.634161 0 2.972295 0 0 -0.591163 0 3.24984 0 0 -0.616677 0 3.254666 0 0 -0.390137 -0.573775 0 3.24607 0
|
| 99 |
+
N N51 1 0.08469995 0.83871854 0.91690824 1 0 -0.634163 0 2.972256 0 0 -0.591155 0 3.249796 0 0 -0.616677 0 3.254615 0 0 -0.390141 -0.573767 0 3.246025 0
|
| 100 |
+
N N52 1 0.84792919 0.55634135 0.62145190 1 0 -0.658338 0 2.976835 0 0 -0.625514 0 3.26978 0 0 -0.649423 0 3.273237 0 0 -0.41035 -0.609358 0 3.267104 0
|
| 101 |
+
N N53 1 0.65207268 0.94365918 0.12145089 1 0 -0.658328 0 2.97688 0 0 -0.62551 0 3.269819 0 0 -0.64942 0 3.273275 0 0 -0.410366 -0.609354 0 3.267143 0
|
| 102 |
+
N N54 1 0.15207352 0.44365992 0.37854843 1 0 -0.658322 0 2.976914 0 0 -0.62549 0 3.269872 0 0 -0.649399 0 3.273326 0 0 -0.410356 -0.609334 0 3.267195 0
|
| 103 |
+
N N55 1 0.34792957 0.05634098 0.87854880 1 0 -0.658351 0 2.976808 0 0 -0.625518 0 3.269752 0 0 -0.649428 0 3.27321 0 0 -0.410372 -0.609362 0 3.267075 0
|
| 104 |
+
N N56 1 0.00302603 0.72288883 0.51657213 1 0 -0.636691 0 2.988692 0 0 -0.598574 0 3.276617 0 0 -0.623977 0 3.27989 0 0 -0.420253 -0.581493 0 3.274212 0
|
| 105 |
+
N N57 1 0.49697126 0.77711113 0.01657097 1 0 -0.636636 0 2.988717 0 0 -0.59853 0 3.276632 0 0 -0.623934 0 3.279905 0 0 -0.420223 -0.581448 0 3.274226 0
|
| 106 |
+
N N58 1 0.99697265 0.27711245 0.48342756 1 0 -0.636768 0 2.988632 0 0 -0.598646 0 3.276585 0 0 -0.62405 0 3.279856 0 0 -0.420311 -0.581566 0 3.274182 0
|
| 107 |
+
N N59 1 0.50302736 0.22288683 0.98342871 1 0 -0.636749 0 2.988686 0 0 -0.598641 0 3.276628 0 0 -0.624046 0 3.279901 0 0 -0.420276 -0.58156 0 3.274225 0
|
| 108 |
+
N N60 1 0.90687940 0.67397750 0.37018930 1 0 -0.534435 0 3.22874 0 0 -0.467121 0 3.465788 0 0 -0.49262 0 3.466045 0 0 -0.374347 -0.449779 0 3.465354 0
|
| 109 |
+
N N61 1 0.59311778 0.82602211 0.87018853 1 0 -0.534242 0 3.228844 0 0 -0.466954 0 3.465798 0 0 -0.492452 0 3.466056 0 0 -0.374338 -0.449611 0 3.465358 0
|
| 110 |
+
N N62 1 0.09311881 0.32602267 0.62981039 1 0 -0.534436 0 3.228721 0 0 -0.467125 0 3.465781 0 0 -0.492625 0 3.46604 0 0 -0.374341 -0.449775 0 3.465329 0
|
| 111 |
+
N N63 1 0.40687996 0.17397695 0.12981115 1 0 -0.534442 0 3.228714 0 0 -0.467134 0 3.465775 0 0 -0.492634 0 3.466033 0 0 -0.374359 -0.449788 0 3.465333 0
|
| 112 |
+
N N64 1 0.67076094 0.45699735 0.32831574 1 0 -0.645689 0 2.928594 0 0 -0.611592 0 3.21635 0 0 -0.633761 0 3.216995 0 0 -0.394121 -0.596616 0 3.215555 0
|
| 113 |
+
N N65 1 0.82923785 0.04300182 0.82831482 1 0 -0.645574 0 2.928611 0 0 -0.611552 0 3.216297 0 0 -0.633719 0 3.216943 0 0 -0.394095 -0.596575 0 3.215501 0
|
| 114 |
+
N N66 1 0.32923862 0.54300282 0.67168459 1 0 -0.645575 0 2.928487 0 0 -0.611483 0 3.216223 0 0 -0.633649 0 3.216867 0 0 -0.39404 -0.596509 0 3.215427 0
|
| 115 |
+
N N67 1 0.17076124 0.95699724 0.17168487 1 0 -0.645547 0 2.928441 0 0 -0.61146 0 3.216177 0 0 -0.633628 0 3.21682 0 0 -0.394045 -0.596485 0 3.215382 0
|
| 116 |
+
N N68 1 0.49702215 0.29088717 0.44026229 1 0 -0.616573 0 2.957226 0 0 -0.573452 0 3.229305 0 0 -0.598243 0 3.232281 0 0 -0.34758 -0.556699 0 3.226916 0
|
| 117 |
+
N N69 1 0.00297727 0.20911157 0.94026086 1 0 -0.61668 0 2.957374 0 0 -0.573597 0 3.229387 0 0 -0.598387 0 3.23236 0 0 -0.347654 -0.556844 0 3.227 0
|
| 118 |
+
N N70 1 0.50297741 0.70911300 0.55973804 1 0 -0.616584 0 2.957278 0 0 -0.573463 0 3.229352 0 0 -0.598248 0 3.232333 0 0 -0.347609 -0.55671 0 3.226963 0
|
| 119 |
+
N N71 1 0.99702135 0.79088638 0.05973753 1 0 -0.616675 0 2.957345 0 0 -0.573572 0 3.229403 0 0 -0.598364 0 3.232373 0 0 -0.347647 -0.556819 0 3.227015 0
|
| 120 |
+
O O72 1 0.69703348 0.38174251 0.72035216 1 0 -0.729523 0 1.913071 0 0 -0.68042 0 2.148753 0 0 -0.702671 0 2.138459 0 0 -0.485442 -0.664675 0 2.155364 0
|
| 121 |
+
O O73 1 0.80296720 0.11825768 0.22035100 1 0 -0.729514 0 1.913037 0 0 -0.680421 0 2.14872 0 0 -0.702671 0 2.138425 0 0 -0.485391 -0.664674 0 2.155331 0
|
| 122 |
+
O O74 1 0.30296742 0.61825766 0.27964817 1 0 -0.729488 0 1.913096 0 0 -0.680396 0 2.148773 0 0 -0.702645 0 2.138479 0 0 -0.485436 -0.664648 0 2.155383 0
|
| 123 |
+
O O75 1 0.19703418 0.88174359 0.77964804 1 0 -0.729539 0 1.913052 0 0 -0.680437 0 2.148745 0 0 -0.702687 0 2.138452 0 0 -0.485424 -0.66469 0 2.155355 0
|
| 124 |
+
O O76 1 0.14728778 0.88140326 0.40850026 1 0 -0.683853 0 1.957327 0 0 -0.631943 0 2.194678 0 0 -0.654601 0 2.182759 0 0 -0.420387 -0.616132 0 2.202741 0
|
| 125 |
+
O O77 1 0.35271009 0.61859587 0.90850000 1 0 -0.6838 0 1.957412 0 0 -0.6319 0 2.19475 0 0 -0.654559 0 2.182832 0 0 -0.420366 -0.616089 0 2.202811 0
|
| 126 |
+
O O78 1 0.85271225 0.11859801 0.59149943 1 0 -0.683808 0 1.957338 0 0 -0.631912 0 2.194697 0 0 -0.654566 0 2.182769 0 0 -0.420374 -0.616101 0 2.202759 0
|
| 127 |
+
O O79 1 0.64728900 0.38140320 0.09149968 1 0 -0.683885 0 1.957336 0 0 -0.631982 0 2.194693 0 0 -0.654638 0 2.182768 0 0 -0.42041 -0.61617 0 2.202756 0
|
| 128 |
+
O O80 1 0.43514446 0.23844618 0.29889166 1 0 -0.683237 0 1.9741 0 0 -0.635636 0 2.211746 0 0 -0.658219 0 2.200093 0 0 -0.380228 -0.619784 0 2.219216 0
|
| 129 |
+
O O81 1 0.06485373 0.26155246 0.79889088 1 0 -0.683078 0 1.974154 0 0 -0.635493 0 2.211784 0 0 -0.658074 0 2.200134 0 0 -0.380146 -0.619642 0 2.219254 0
|
| 130 |
+
O O82 1 0.56485510 0.76155399 0.70110802 1 0 -0.683127 0 1.974218 0 0 -0.635543 0 2.211847 0 0 -0.658126 0 2.200196 0 0 -0.380188 -0.619691 0 2.219315 0
|
| 131 |
+
O O83 1 0.93514536 0.73844660 0.20110816 1 0 -0.683101 0 1.974217 0 0 -0.635518 0 2.211836 0 0 -0.658103 0 2.200184 0 0 -0.380179 -0.619665 0 2.219304 0
|
| 132 |
+
O O84 1 0.27270636 0.04016744 0.56351769 1 0 -0.910577 0 1.814077 0 0 -0.867111 0 1.983542 0 0 -0.883665 0 1.950911 0 0 -0.715332 -0.855446 0 2.006828 0
|
| 133 |
+
O O85 1 0.22729381 0.45983214 0.06351795 1 0 -0.910597 0 1.814049 0 0 -0.867126 0 1.983518 0 0 -0.883681 0 1.950892 0 0 -0.715334 -0.855459 0 2.006806 0
|
| 134 |
+
O O86 1 0.72729454 0.95983273 0.43648264 1 0 -0.910611 0 1.814062 0 0 -0.867147 0 1.983522 0 0 -0.883701 0 1.950893 0 0 -0.715338 -0.855481 0 2.006811 0
|
| 135 |
+
O O87 1 0.77270528 0.54016693 0.93648238 1 0 -0.910597 0 1.814072 0 0 -0.867121 0 1.983546 0 0 -0.883675 0 1.950919 0 0 -0.715336 -0.855455 0 2.006834 0
|
qmof_database/relaxed_structures/qmof-61cbd6c.cif
ADDED
|
@@ -0,0 +1,100 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Zn4H16C32O13F2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 13.07829485
|
| 5 |
+
_cell_length_b 13.25027989
|
| 6 |
+
_cell_length_c 18.08713663
|
| 7 |
+
_cell_angle_alpha 68.89287634
|
| 8 |
+
_cell_angle_beta 72.38157666
|
| 9 |
+
_cell_angle_gamma 88.78486715
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Zn4H16C32O13F2
|
| 12 |
+
_chemical_formula_sum 'Zn4 H16 C32 O13 F2'
|
| 13 |
+
_cell_volume 2773.27740068
|
| 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_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 0.41612706 0.44688808 0.44520858 1 1.308551 0 0.671935 0.964182 0 2.386305 0
|
| 35 |
+
Zn Zn1 1 0.55339905 0.38163612 0.57234904 1 1.317319 0 0.673377 0.968 0 2.358957 0
|
| 36 |
+
Zn Zn2 1 0.40969182 0.56990093 0.57375403 1 1.310649 0 0.667887 0.957756 0 2.372379 0
|
| 37 |
+
Zn Zn3 1 0.60973977 0.61173989 0.40707446 1 1.315078 0 0.672144 0.969187 0 2.36082 0
|
| 38 |
+
H H4 1 0.67400519 0.75787599 0.87994785 1 0.079341 0 0.103875 0.105272 0 0.99201 0
|
| 39 |
+
H H5 1 0.37377655 0.23900062 0.84411387 1 0.088858 0 0.107693 0.113313 0 0.99024 0
|
| 40 |
+
H H6 1 0.34830540 0.24211954 0.11250248 1 0.09106 0 0.104181 0.105551 0 0.992306 0
|
| 41 |
+
H H7 1 0.71445732 0.79125713 0.99336936 1 0.075684 0 0.103827 0.104054 0 0.992758 0
|
| 42 |
+
H H8 1 0.68678089 0.74043533 0.14573469 1 0.096145 0 0.107786 0.11451 0 0.993452 0
|
| 43 |
+
H H9 1 0.46728730 0.46757374 0.20382370 1 0.088024 0 0.106642 0.111778 0 1.021064 0
|
| 44 |
+
H H10 1 0.58764334 0.64487284 0.83054987 1 0.042244 0 0.103789 0.103696 0 1.009416 0
|
| 45 |
+
H H11 1 0.41511952 0.36617900 0.16358998 1 0.07943 0 0.105097 0.106953 0 1.007385 0
|
| 46 |
+
H H12 1 0.33695931 0.19262684 0.99705773 1 0.054848 0 0.104239 0.104438 0 0.992173 0
|
| 47 |
+
H H13 1 0.09894164 0.49395426 0.45616489 1 0.09169 0 0.119619 0.137774 0 0.971868 0
|
| 48 |
+
H H14 1 0.94437525 0.52083943 0.40782413 1 0.114498 0 0.123569 0.163767 0 0.969366 0
|
| 49 |
+
H H15 1 0.05231176 0.48643451 0.63613685 1 0.095194 0 0.116348 0.13916 0 0.978238 0
|
| 50 |
+
H H16 1 0.42839614 0.89477103 0.55569412 1 0.123494 0 0.120069 0.137324 0 0.969217 0
|
| 51 |
+
H H17 1 0.43782277 0.04682550 0.60031564 1 0.1067 0 0.12303 0.163415 0 0.969945 0
|
| 52 |
+
H H18 1 0.53884169 0.96011967 0.36572781 1 0.127842 0 0.115728 0.138001 0 0.978808 0
|
| 53 |
+
H H19 1 0.51004784 0.55776981 0.79226293 1 0.082612 0 0.105394 0.108782 0 1.015701 0
|
| 54 |
+
C C20 1 0.77316798 0.49560833 0.48057710 1 1.575166 0 0.225666 0.681252 0 4.161822 0
|
| 55 |
+
C C21 1 0.42995639 0.39003473 0.09674156 1 -0.022254 0 -0.088533 -0.123003 0 4.019342 0
|
| 56 |
+
C C22 1 0.39232669 0.32020465 0.06845052 1 -0.059466 0 -0.090512 -0.136681 0 4.027771 0
|
| 57 |
+
C C23 1 0.21628402 0.49909502 0.55004421 1 1.554505 0 0.221267 0.645787 0 4.165026 0
|
| 58 |
+
C C24 1 0.41047076 0.34671684 0.98159669 1 -0.075601 0 -0.004606 0.080961 0 4.019239 0
|
| 59 |
+
C C25 1 0.46495213 0.45041342 0.92353987 1 0.026082 0 -0.000746 0.03687 0 3.943047 0
|
| 60 |
+
C C26 1 0.37708220 0.27185986 0.95186745 1 0.038582 0 -0.088534 -0.133461 0 4.00273 0
|
| 61 |
+
C C27 1 0.39609610 0.29733089 0.86770215 1 -0.077057 0 -0.086342 -0.098389 0 4.003402 0
|
| 62 |
+
C C28 1 0.47516933 0.47758793 0.83841233 1 -0.066 0 -0.078493 -0.135211 0 3.931365 0
|
| 63 |
+
C C29 1 0.09718473 0.48896752 0.57391331 1 0.009251 0 -0.085804 -0.203115 0 3.87741 0
|
| 64 |
+
C C30 1 0.04848056 0.48776863 0.51828570 1 -0.031873 0 -0.077114 -0.138741 0 4.018378 0
|
| 65 |
+
C C31 1 0.64560576 0.69247196 0.12346319 1 -0.052229 0 -0.085515 -0.094656 0 4.00196 0
|
| 66 |
+
C C32 1 0.88942815 0.49675154 0.47141948 1 0.012502 0 -0.098157 -0.359548 0 3.857259 0
|
| 67 |
+
C C33 1 0.93401462 0.48021985 0.53262659 1 0.504853 0 0.108313 0.319117 0 4.093204 0
|
| 68 |
+
C C34 1 0.50116111 0.90879258 0.43112678 1 0.014363 0 -0.08494 -0.20089 0 3.881342 0
|
| 69 |
+
C C35 1 0.46146703 0.22127261 0.52483110 1 1.593817 0 0.223274 0.677516 0 4.17096 0
|
| 70 |
+
C C36 1 0.46114263 0.95046568 0.49075247 1 -0.052341 0 -0.077745 -0.140555 0 4.019343 0
|
| 71 |
+
C C37 1 0.44910239 0.10501913 0.53727130 1 0.071719 0 -0.10005 -0.361823 0 3.863699 0
|
| 72 |
+
C C38 1 0.46257834 0.06474936 0.47657806 1 0.403489 0 0.108646 0.319605 0 4.09236 0
|
| 73 |
+
C C39 1 0.50417464 0.78986212 0.45382666 1 1.542283 0 0.221013 0.646828 0 4.171496 0
|
| 74 |
+
C C40 1 0.45812162 0.43196939 0.72024868 1 1.560085 0 0.226671 0.608138 0 4.154533 0
|
| 75 |
+
C C41 1 0.55215040 0.57342155 0.27353607 1 1.565857 0 0.225573 0.602125 0 4.167906 0
|
| 76 |
+
C C42 1 0.52178180 0.53688754 0.15589957 1 -0.038871 0 -0.077207 -0.12967 0 3.9321 0
|
| 77 |
+
C C43 1 0.57349187 0.60115962 0.18243410 1 -0.034329 0 -0.022509 -0.041511 0 4.004891 0
|
| 78 |
+
C C44 1 0.44279660 0.40252003 0.81067631 1 -0.011123 0 -0.018363 -0.03071 0 4.000669 0
|
| 79 |
+
C C45 1 0.66084034 0.71966949 0.03955885 1 -0.023454 0 -0.089648 -0.136046 0 3.999244 0
|
| 80 |
+
C C46 1 0.53911884 0.56021964 0.07027902 1 0.008592 0 -0.001617 0.033638 0 3.941156 0
|
| 81 |
+
C C47 1 0.60800867 0.65578517 0.01115535 1 -0.039432 0 -0.003352 0.085481 0 4.012822 0
|
| 82 |
+
C C48 1 0.49121125 0.49103505 0.04059786 1 -0.067342 0 -0.001474 0.0334 0 3.956167 0
|
| 83 |
+
C C49 1 0.50872764 0.52176940 0.95365795 1 -0.004466 0 -0.00268 0.029948 0 3.961643 0
|
| 84 |
+
C C50 1 0.57369088 0.62059325 0.89733396 1 -0.014642 0 -0.089014 -0.121953 0 4.022198 0
|
| 85 |
+
C C51 1 0.62245593 0.68419752 0.92463828 1 -0.015085 0 -0.091238 -0.138083 0 4.024613 0
|
| 86 |
+
O O52 1 0.49891541 0.50278290 0.49853720 1 -1.235571 0 -0.574679 -1.035586 0 2.545819 0
|
| 87 |
+
O O53 1 0.48083704 0.35643969 0.69126025 1 -1.165929 0 -0.316768 -0.549581 0 2.303141 0
|
| 88 |
+
O O54 1 0.61661179 0.61987414 0.29497708 1 -1.179075 0 -0.314956 -0.545016 0 2.330229 0
|
| 89 |
+
O O55 1 0.44704571 0.53005896 0.67795676 1 -1.173817 0 -0.31997 -0.551342 0 2.295746 0
|
| 90 |
+
O O56 1 0.47053179 0.50536638 0.32329077 1 -1.17411 0 -0.318661 -0.548602 0 2.341872 0
|
| 91 |
+
O O57 1 0.41777353 0.28823150 0.47574206 1 -1.158373 0 -0.31184 -0.544932 0 2.302199 0
|
| 92 |
+
O O58 1 0.57515245 0.75960266 0.40177208 1 -1.156408 0 -0.317479 -0.549699 0 2.279986 0
|
| 93 |
+
O O59 1 0.70877121 0.42120798 0.54361599 1 -1.165001 0 -0.313125 -0.546854 0 2.294342 0
|
| 94 |
+
O O60 1 0.25681671 0.52202717 0.59899603 1 -1.153735 0 -0.318945 -0.546486 0 2.263716 0
|
| 95 |
+
O O61 1 0.74991835 0.57060924 0.42167168 1 -1.15701 0 -0.318663 -0.550738 0 2.275404 0
|
| 96 |
+
O O62 1 0.26848269 0.48538521 0.48264323 1 -1.180004 0 -0.322246 -0.558802 0 2.316736 0
|
| 97 |
+
O O63 1 0.51557066 0.24240321 0.56663192 1 -1.162274 0 -0.317209 -0.547437 0 2.276288 0
|
| 98 |
+
O O64 1 0.43741627 0.72854497 0.52332495 1 -1.178078 0 -0.318002 -0.54999 0 2.31859 0
|
| 99 |
+
F F65 1 0.87115518 0.45904350 0.61258928 1 -0.622372 0 -0.093901 -0.133009 0 1.315986 0
|
| 100 |
+
F F66 1 0.48615806 0.13279179 0.39537817 1 -0.623086 0 -0.096016 -0.135459 0 1.314445 0
|
qmof_database/relaxed_structures/qmof-62da067.cif
ADDED
|
@@ -0,0 +1,160 @@
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|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_AgH5C4(NO)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 3.93995802
|
| 5 |
+
_cell_length_b 11.26915622
|
| 6 |
+
_cell_length_c 27.80700000
|
| 7 |
+
_cell_angle_alpha 90.00000000
|
| 8 |
+
_cell_angle_beta 90.00000000
|
| 9 |
+
_cell_angle_gamma 90.00000000
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural AgH5C4(NO)2
|
| 12 |
+
_chemical_formula_sum 'Ag8 H40 C32 N16 O16'
|
| 13 |
+
_cell_volume 1234.63086603
|
| 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_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 |
+
Ag Ag0 1 0.03746233 0.39135139 0.02633114 1 0 0.579433 0 1.426925 0 0 0.453413 0 1.887302 0 0 0.48507 0 1.83364 0 0.580562 0 0.439106 0.431253 0 1.924463 0
|
| 50 |
+
Ag Ag1 1 0.46254554 0.60864805 0.52632646 1 0 0.579317 0 1.426998 0 0 0.453315 0 1.887358 0 0 0.484978 0 1.833698 0 0.580195 0 0.439078 0.431156 0 1.924516 0
|
| 51 |
+
Ag Ag2 1 0.96256102 0.89135600 0.47366886 1 0 0.579351 0 1.426939 0 0 0.453345 0 1.887319 0 0 0.485006 0 1.833653 0 0.580596 0 0.439073 0.431185 0 1.924483 0
|
| 52 |
+
Ag Ag3 1 0.53744989 0.10864079 0.97367282 1 0 0.579376 0 1.426896 0 0 0.453362 0 1.887247 0 0 0.485027 0 1.83358 0 0.580303 0 0.439104 0.431199 0 1.924412 0
|
| 53 |
+
Ag Ag4 1 0.96256863 0.60864628 0.97367569 1 0 0.579233 0 1.427014 0 0 0.45327 0 1.887279 0 0 0.484914 0 1.833667 0 0.58017 0 0.439041 0.431108 0 1.924443 0
|
| 54 |
+
Ag Ag5 1 0.53743466 0.39135672 0.47366922 1 0 0.579408 0 1.426862 0 0 0.453403 0 1.887206 0 0 0.485065 0 1.833545 0 0.580585 0 0.439105 0.431242 0 1.92437 0
|
| 55 |
+
Ag Ag6 1 0.03744964 0.10864789 0.52632503 1 0 0.579358 0 1.426872 0 0 0.453375 0 1.887167 0 0 0.485009 0 1.833559 0 0.580214 0 0.439099 0.431211 0 1.924336 0
|
| 56 |
+
Ag Ag7 1 0.46254300 0.89135156 0.02633078 1 0 0.579347 0 1.426965 0 0 0.453315 0 1.887381 0 0 0.484985 0 1.833703 0 0.580506 0 0.439085 0.431153 0 1.924542 0
|
| 57 |
+
H H8 1 0.57336144 0.54760799 0.21606538 1 0 0.084023 0 0.948941 0 0 0.105198 0 1.016383 0 0 0.105549 0 1.016248 0 0.061157 0 0.099409 0.104832 0 1.016575 0
|
| 58 |
+
H H9 1 0.92661901 0.45238525 0.71605495 1 0 0.084092 0 0.948951 0 0 0.105261 0 1.01644 0 0 0.105612 0 1.016311 0 0.061284 0 0.099483 0.104896 0 1.016631 0
|
| 59 |
+
H H10 1 0.42668221 0.04761492 0.28393354 1 0 0.08411 0 0.948716 0 0 0.105242 0 1.016252 0 0 0.105597 0 1.016113 0 0.06131 0 0.099458 0.104872 0 1.016447 0
|
| 60 |
+
H H11 1 0.07334342 0.95238719 0.78393822 1 0 0.084004 0 0.949006 0 0 0.10518 0 1.016451 0 0 0.105533 0 1.016317 0 0.061529 0 0.099457 0.104809 0 1.016646 0
|
| 61 |
+
H H12 1 0.42662637 0.45239057 0.78394541 1 0 0.084045 0 0.949058 0 0 0.105222 0 1.016512 0 0 0.105572 0 1.016385 0 0.061246 0 0.099457 0.104855 0 1.016703 0
|
| 62 |
+
H H13 1 0.07337642 0.54763106 0.28393858 1 0 0.084069 0 0.948991 0 0 0.105217 0 1.016498 0 0 0.105572 0 1.016361 0 0.061144 0 0.099451 0.104849 0 1.016692 0
|
| 63 |
+
H H14 1 0.57331322 0.95239517 0.71606142 1 0 0.084163 0 0.948881 0 0 0.105293 0 1.016397 0 0 0.105651 0 1.016256 0 0.061291 0 0.099485 0.104918 0 1.016598 0
|
| 64 |
+
H H15 1 0.92669769 0.04760072 0.21606214 1 0 0.084128 0 0.948943 0 0 0.105253 0 1.016455 0 0 0.10561 0 1.016315 0 0.061167 0 0.09944 0.104882 0 1.016654 0
|
| 65 |
+
H H16 1 0.88499674 0.64852060 0.19337721 1 0 0.112941 0 0.919459 0 0 0.140099 0 0.969746 0 0 0.140945 0 0.969473 0 0.078247 0 0.11513 0.139383 0 0.97005 0
|
| 66 |
+
H H17 1 0.61498625 0.35147352 0.69336678 1 0 0.112834 0 0.919481 0 0 0.140115 0 0.969657 0 0 0.140961 0 0.969388 0 0.078651 0 0.115127 0.139399 0 0.969962 0
|
| 67 |
+
H H18 1 0.11504437 0.14852931 0.30662064 1 0 0.11292 0 0.919698 0 0 0.14014 0 0.969887 0 0 0.140983 0 0.969621 0 0.078835 0 0.115158 0.139424 0 0.970191 0
|
| 68 |
+
H H19 1 0.38498887 0.85147457 0.80662387 1 0 0.112814 0 0.919512 0 0 0.139996 0 0.969785 0 0 0.140841 0 0.969516 0 0.078682 0 0.115128 0.13928 0 0.970089 0
|
| 69 |
+
H H20 1 0.11498853 0.35147796 0.80663430 1 0 0.112924 0 0.919519 0 0 0.140137 0 0.969741 0 0 0.140984 0 0.969474 0 0.078687 0 0.115149 0.139422 0 0.970045 0
|
| 70 |
+
H H21 1 0.38499903 0.64854279 0.30662891 1 0 0.112851 0 0.919608 0 0 0.140126 0 0.969777 0 0 0.140976 0 0.969499 0 0.078718 0 0.115161 0.13941 0 0.970083 0
|
| 71 |
+
H H22 1 0.88496374 0.85147635 0.69337649 1 0 0.112911 0 0.919519 0 0 0.140097 0 0.969777 0 0 0.140942 0 0.969509 0 0.078901 0 0.115161 0.139381 0 0.97008 0
|
| 72 |
+
H H23 1 0.61505985 0.14851777 0.19337757 1 0 0.112946 0 0.919604 0 0 0.140139 0 0.969837 0 0 0.140982 0 0.969573 0 0.07896 0 0.115159 0.139424 0 0.970141 0
|
| 73 |
+
H H24 1 0.95474621 0.49128967 0.19032186 1 0 0.100081 0 0.948103 0 0 0.116987 0 1.016924 0 0 0.118173 0 1.015812 0 0.070756 0 0.103292 0.116023 0 1.017817 0
|
| 74 |
+
H H25 1 0.54523931 0.50870534 0.69031287 1 0 0.099991 0 0.94802 0 0 0.116986 0 1.01678 0 0 0.118172 0 1.01567 0 0.070957 0 0.103301 0.116022 0 1.017673 0
|
| 75 |
+
H H26 1 0.04527967 0.99129693 0.30967490 1 0 0.099952 0 0.947986 0 0 0.116913 0 1.016788 0 0 0.1181 0 1.015676 0 0.07099 0 0.103246 0.115948 0 1.017681 0
|
| 76 |
+
H H27 1 0.45471551 0.00870606 0.80967922 1 0 0.100016 0 0.948018 0 0 0.11693 0 1.016858 0 0 0.118119 0 1.015744 0 0.070974 0 0.103253 0.115961 0 1.017754 0
|
| 77 |
+
H H28 1 0.04524160 0.50871067 0.80969001 1 0 0.100072 0 0.94801 0 0 0.117031 0 1.016797 0 0 0.11822 0 1.015684 0 0.070922 0 0.103354 0.116063 0 1.017688 0
|
| 78 |
+
H H29 1 0.45475358 0.49131096 0.30967994 1 0 0.100044 0 0.94782 0 0 0.116959 0 1.016681 0 0 0.118149 0 1.015563 0 0.071102 0 0.103235 0.115991 0 1.01758 0
|
| 79 |
+
H H30 1 0.95469545 0.00871050 0.69031934 1 0 0.10002 0 0.948049 0 0 0.117007 0 1.016805 0 0 0.118196 0 1.015691 0 0.071012 0 0.103286 0.116036 0 1.017701 0
|
| 80 |
+
H H31 1 0.54530023 0.99128628 0.19032150 1 0 0.099994 0 0.94807 0 0 0.116957 0 1.016834 0 0 0.118141 0 1.015728 0 0.071107 0 0.103286 0.115993 0 1.017725 0
|
| 81 |
+
H H32 1 0.83381599 0.69863261 0.09776675 1 0 0.114797 0 0.939683 0 0 0.129694 0 1.00209 0 0 0.130903 0 1.001857 0 0.130491 0 0.114554 0.128727 0 1.002455 0
|
| 82 |
+
H H33 1 0.66616700 0.30136595 0.59775560 1 0 0.114812 0 0.93968 0 0 0.129696 0 1.002034 0 0 0.130914 0 1.001808 0 0.130249 0 0.114563 0.128703 0 1.002386 0
|
| 83 |
+
H H34 1 0.16618451 0.19862978 0.40223397 1 0 0.114859 0 0.939766 0 0 0.129766 0 1.002121 0 0 0.130984 0 1.00189 0 0.130484 0 0.114559 0.128792 0 1.002483 0
|
| 84 |
+
H H35 1 0.33381828 0.80136435 0.90223793 1 0 0.114857 0 0.939649 0 0 0.129773 0 1.001986 0 0 0.130986 0 1.00175 0 0.130387 0 0.114571 0.128784 0 1.002352 0
|
| 85 |
+
H H36 1 0.16618197 0.30136684 0.90224512 1 0 0.114846 0 0.939651 0 0 0.129689 0 1.002053 0 0 0.130906 0 1.001829 0 0.130373 0 0.114546 0.1287 0 1.002408 0
|
| 86 |
+
H H37 1 0.33381574 0.69864059 0.40223936 1 0 0.114788 0 0.939701 0 0 0.129719 0 1.002021 0 0 0.130946 0 1.001767 0 0.130311 0 0.11455 0.128696 0 1.002419 0
|
| 87 |
+
H H38 1 0.83381853 0.80136523 0.59776136 1 0 0.114843 0 0.939571 0 0 0.129744 0 1.001919 0 0 0.130958 0 1.001687 0 0.13044 0 0.114576 0.128758 0 1.002284 0
|
| 88 |
+
H H39 1 0.66618476 0.19863067 0.09776279 1 0 0.114847 0 0.939621 0 0 0.129702 0 1.002039 0 0 0.130916 0 1.001803 0 0.130439 0 0.11456 0.128722 0 1.002401 0
|
| 89 |
+
H H40 1 0.44164684 0.73853710 0.12460927 1 0 0.132267 0 0.950642 0 0 0.145008 0 1.01133 0 0 0.148291 0 1.008543 0 0.164302 0 0.118375 0.142574 0 1.013487 0
|
| 90 |
+
H H41 1 0.05834580 0.26145879 0.62459848 1 0 0.132178 0 0.950661 0 0 0.144864 0 1.011322 0 0 0.148159 0 1.008531 0 0.164485 0 0.118323 0.142407 0 1.013459 0
|
| 91 |
+
H H42 1 0.55835620 0.23853694 0.37539504 1 0 0.132509 0 0.95057 0 0 0.145197 0 1.011271 0 0 0.148493 0 1.008477 0 0.164298 0 0.118443 0.142751 0 1.013433 0
|
| 92 |
+
H H43 1 0.94162679 0.76145541 0.87539720 1 0 0.132494 0 0.950516 0 0 0.145083 0 1.011316 0 0 0.148382 0 1.008519 0 0.16426 0 0.118394 0.142627 0 1.013468 0
|
| 93 |
+
H H44 1 0.55835367 0.26145879 0.87539972 1 0 0.132149 0 0.950716 0 0 0.144859 0 1.011359 0 0 0.148155 0 1.008567 0 0.16442 0 0.118289 0.142404 0 1.013502 0
|
| 94 |
+
H H45 1 0.94163948 0.73854598 0.37539576 1 0 0.132342 0 0.950648 0 0 0.144987 0 1.011382 0 0 0.148284 0 1.008592 0 0.164234 0 0.118335 0.142529 0 1.013537 0
|
| 95 |
+
H H46 1 0.44161892 0.76145719 0.62460136 1 0 0.132418 0 0.950438 0 0 0.144968 0 1.011297 0 0 0.148265 0 1.008503 0 0.16432 0 0.118368 0.142518 0 1.013446 0
|
| 96 |
+
H H47 1 0.05835341 0.23854049 0.12460424 1 0 0.132241 0 0.950669 0 0 0.144919 0 1.01138 0 0 0.14821 0 1.008596 0 0.164314 0 0.118331 0.142475 0 1.01353 0
|
| 97 |
+
C C48 1 0.76378225 0.56210686 0.18769518 1 0 -0.14763 0 3.679716 0 0 -0.251206 0 3.931873 0 0 -0.246545 0 3.941112 0 0.26421 0 -0.129903 -0.254065 0 3.925482 0
|
| 98 |
+
C C49 1 0.73619820 0.43788283 0.68768691 1 0 -0.147445 0 3.679588 0 0 -0.251215 0 3.931817 0 0 -0.246546 0 3.94103 0 0.263738 0 -0.129937 -0.254074 0 3.925433 0
|
| 99 |
+
C C50 1 0.23624110 0.06212089 0.31230338 1 0 -0.147482 0 3.679496 0 0 -0.251131 0 3.93165 0 0 -0.246468 0 3.940879 0 0.263174 0 -0.129909 -0.253986 0 3.925259 0
|
| 100 |
+
C C51 1 0.26376931 0.93788477 0.81230769 1 0 -0.147386 0 3.679575 0 0 -0.251014 0 3.931756 0 0 -0.246348 0 3.94098 0 0.263324 0 -0.129855 -0.25387 0 3.925372 0
|
| 101 |
+
C C52 1 0.23621318 0.43788904 0.81231309 1 0 -0.147567 0 3.679689 0 0 -0.251244 0 3.931898 0 0 -0.246574 0 3.941109 0 0.263859 0 -0.12996 -0.254098 0 3.92551 0
|
| 102 |
+
C C53 1 0.26379215 0.56212727 0.31230733 1 0 -0.147437 0 3.679259 0 0 -0.251131 0 3.931493 0 0 -0.246465 0 3.94071 0 0.263444 0 -0.129814 -0.253989 0 3.925111 0
|
| 103 |
+
C C54 1 0.76374672 0.93789098 0.68769375 1 0 -0.147427 0 3.67942 0 0 -0.251101 0 3.931588 0 0 -0.246432 0 3.9408 0 0.263369 0 -0.129836 -0.253955 0 3.925209 0
|
| 104 |
+
C C55 1 0.73625911 0.06210935 0.18769626 1 0 -0.147533 0 3.679743 0 0 -0.251174 0 3.931915 0 0 -0.2465 0 3.94112 0 0.263206 0 -0.129893 -0.25403 0 3.925527 0
|
| 105 |
+
C C56 1 0.44424077 0.46677230 0.12126083 1 0 0.641016 0 3.9035 0 0 0.574817 0 4.210866 0 0 0.60898 0 4.209119 0 1.748713 0 0.30911 0.551721 0 4.211396 0
|
| 106 |
+
C C57 1 0.05574933 0.53322182 0.62125256 1 0 0.640766 0 3.903288 0 0 0.574567 0 4.210692 0 0 0.608724 0 4.208949 0 1.748239 0 0.309059 0.551471 0 4.211227 0
|
| 107 |
+
C C58 1 0.55576227 0.96677602 0.37873737 1 0 0.640818 0 3.903654 0 0 0.574521 0 4.211152 0 0 0.608681 0 4.209412 0 1.748733 0 0.308884 0.551425 0 4.21168 0
|
| 108 |
+
C C59 1 0.94426133 0.03319237 0.87874600 1 0 0.640591 0 3.903006 0 0 0.574312 0 4.210504 0 0 0.60847 0 4.20877 0 1.747743 0 0.308871 0.551217 0 4.211028 0
|
| 109 |
+
C C60 1 0.55576227 0.53322005 0.87874960 1 0 0.640859 0 3.902999 0 0 0.574518 0 4.210608 0 0 0.608679 0 4.208859 0 1.747899 0 0.309025 0.551422 0 4.211139 0
|
| 110 |
+
C C61 1 0.94426641 0.46679537 0.37874276 1 0 0.640599 0 3.903354 0 0 0.574481 0 4.210633 0 0 0.60864 0 4.208892 0 1.748241 0 0.308959 0.551384 0 4.211167 0
|
| 111 |
+
C C62 1 0.44424585 0.03320213 0.62125400 1 0 0.64068 0 3.902746 0 0 0.574367 0 4.210297 0 0 0.608525 0 4.208556 0 1.747125 0 0.308861 0.551274 0 4.210825 0
|
| 112 |
+
C C63 1 0.05578486 0.96676715 0.12125832 1 0 0.640967 0 3.903421 0 0 0.574622 0 4.210995 0 0 0.608782 0 4.209251 0 1.747831 0 0.309036 0.551526 0 4.211526 0
|
| 113 |
+
C C64 1 0.39235190 0.61263504 0.06707628 1 0 0.55278 0 3.878907 0 0 0.50579 0 4.163348 0 0 0.536864 0 4.165737 0 1.324964 0 0.220688 0.484745 0 4.160997 0
|
| 114 |
+
C C65 1 0.10764582 0.38736796 0.56706513 1 0 0.552483 0 3.879338 0 0 0.505591 0 4.163585 0 0 0.536671 0 4.165971 0 1.324222 0 0.220436 0.484511 0 4.161227 0
|
| 115 |
+
C C66 1 0.60764861 0.11263133 0.43292444 1 0 0.552933 0 3.878984 0 0 0.505939 0 4.163387 0 0 0.53702 0 4.165776 0 1.324257 0 0.220743 0.484883 0 4.161034 0
|
| 116 |
+
C C67 1 0.89234453 0.88735836 0.93292984 1 0 0.552677 0 3.878824 0 0 0.505678 0 4.163233 0 0 0.536756 0 4.165622 0 1.324968 0 0.220601 0.484612 0 4.160872 0
|
| 117 |
+
C C68 1 0.60765622 0.38736086 0.93293379 1 0 0.552497 0 3.879262 0 0 0.505525 0 4.163612 0 0 0.536606 0 4.165992 0 1.324278 0 0.220408 0.484451 0 4.161254 0
|
| 118 |
+
C C69 1 0.89234707 0.61263682 0.43292948 1 0 0.552738 0 3.879002 0 0 0.505688 0 4.163488 0 0 0.536768 0 4.165884 0 1.325001 0 0.220561 0.484624 0 4.161114 0
|
| 119 |
+
C C70 1 0.39235443 0.88736901 0.56707052 1 0 0.552367 0 3.879413 0 0 0.505403 0 4.163771 0 0 0.536483 0 4.166157 0 1.324937 0 0.220455 0.484342 0 4.16141 0
|
| 120 |
+
C C71 1 0.10765851 0.11263310 0.06707196 1 0 0.552627 0 3.879413 0 0 0.505585 0 4.163869 0 0 0.536664 0 4.166261 0 1.324936 0 0.220539 0.484525 0 4.161512 0
|
| 121 |
+
C C72 1 0.58530065 0.66377463 0.10885928 1 0 -0.16414 0 3.675565 0 0 -0.219891 0 3.91688 0 0 -0.22184 0 3.926852 0 0.241194 0 -0.062616 -0.218525 0 3.910284 0
|
| 122 |
+
C C73 1 0.91468234 0.33621949 0.60884921 1 0 -0.164079 0 3.675061 0 0 -0.219604 0 3.915984 0 0 -0.221593 0 3.925998 0 0.241219 0 -0.062358 -0.218119 0 3.909259 0
|
| 123 |
+
C C74 1 0.41470493 0.16378067 0.39114288 1 0 -0.164561 0 3.675529 0 0 -0.220201 0 3.91669 0 0 -0.222197 0 3.926714 0 0.241228 0 -0.06271 -0.2188 0 3.910061 0
|
| 124 |
+
C C75 1 0.08529279 0.83621434 0.89114719 1 0 -0.164577 0 3.675123 0 0 -0.220118 0 3.916191 0 0 -0.222102 0 3.926203 0 0.241188 0 -0.062551 -0.218661 0 3.909494 0
|
| 125 |
+
C C76 1 0.41470746 0.33622127 0.89115151 1 0 -0.164175 0 3.675146 0 0 -0.219665 0 3.916079 0 0 -0.221664 0 3.926112 0 0.241204 0 -0.062333 -0.218191 0 3.909358 0
|
| 126 |
+
C C77 1 0.08530294 0.66378617 0.39114683 1 0 -0.164379 0 3.67535 0 0 -0.219878 0 3.916304 0 0 -0.22188 0 3.926322 0 0.240995 0 -0.062444 -0.218385 0 3.909601 0
|
| 127 |
+
C C78 1 0.58528035 0.83622232 0.60885281 1 0 -0.164324 0 3.675159 0 0 -0.219804 0 3.916244 0 0 -0.221796 0 3.926269 0 0.241474 0 -0.062474 -0.21836 0 3.909554 0
|
| 128 |
+
C C79 1 0.91470772 0.16377535 0.10885460 1 0 -0.16423 0 3.675603 0 0 -0.219763 0 3.916679 0 0 -0.221753 0 3.926711 0 0.24148 0 -0.062506 -0.218338 0 3.910008 0
|
| 129 |
+
N N80 1 0.60821206 0.56208822 0.14052649 1 0 -0.191116 0 3.44292 0 0 -0.097978 0 3.680615 0 0 -0.119818 0 3.70456 0 -1.184315 0 -0.289743 -0.083166 0 3.663951 0
|
| 130 |
+
N N81 1 0.89176331 0.43790768 0.64051821 1 0 -0.191072 0 3.442678 0 0 -0.098055 0 3.680493 0 0 -0.119875 0 3.704444 0 -1.184666 0 -0.289918 -0.083284 0 3.663808 0
|
| 131 |
+
N N82 1 0.39180113 0.06208628 0.35947208 1 0 -0.191065 0 3.442791 0 0 -0.097902 0 3.680493 0 0 -0.119728 0 3.704448 0 -1.184203 0 -0.28962 -0.083102 0 3.663823 0
|
| 132 |
+
N N83 1 0.10819912 0.93790962 0.85947711 1 0 -0.190652 0 3.443028 0 0 -0.097493 0 3.680637 0 0 -0.119314 0 3.704595 0 -1.184299 0 -0.289656 -0.082709 0 3.663949 0
|
| 133 |
+
N N84 1 0.39178336 0.43790856 0.85948322 1 0 -0.191029 0 3.44249 0 0 -0.097978 0 3.680333 0 0 -0.119797 0 3.704282 0 -1.184716 0 -0.289931 -0.083201 0 3.663651 0
|
| 134 |
+
N N85 1 0.10822450 0.56210153 0.35947819 1 0 -0.190741 0 3.442684 0 0 -0.097719 0 3.680422 0 0 -0.119538 0 3.704377 0 -1.184044 0 -0.289731 -0.082937 0 3.663733 0
|
| 135 |
+
N N86 1 0.60817907 0.93791051 0.64052073 1 0 -0.191031 0 3.443116 0 0 -0.097879 0 3.680811 0 0 -0.119699 0 3.704766 0 -1.184438 0 -0.28977 -0.083094 0 3.664133 0
|
| 136 |
+
N N87 1 0.89180392 0.06209338 0.14052325 1 0 -0.191238 0 3.442847 0 0 -0.098111 0 3.680617 0 0 -0.119934 0 3.704572 0 -1.184211 0 -0.289874 -0.083315 0 3.663939 0
|
| 137 |
+
N N88 1 0.31278760 0.49936481 0.07537095 1 0 -0.638272 0 3.232526 0 0 -0.556789 0 3.552472 0 0 -0.589984 0 3.556295 0 -1.158057 0 -0.402324 -0.534147 0 3.548967 0
|
| 138 |
+
N N89 1 0.18719996 0.50063109 0.57536340 1 0 -0.638099 0 3.232383 0 0 -0.556626 0 3.552217 0 0 -0.589843 0 3.556095 0 -1.157212 0 -0.402233 -0.533985 0 3.548721 0
|
| 139 |
+
N N90 1 0.68721291 0.99936231 0.42462689 1 0 -0.638201 0 3.23237 0 0 -0.556668 0 3.552303 0 0 -0.58987 0 3.556141 0 -1.157451 0 -0.402291 -0.534027 0 3.5488 0
|
| 140 |
+
N N91 1 0.81278531 0.00062826 0.92463408 1 0 -0.637996 0 3.232104 0 0 -0.556467 0 3.55201 0 0 -0.589679 0 3.555891 0 -1.157308 0 -0.402251 -0.53383 0 3.548509 0
|
| 141 |
+
N N92 1 0.68721798 0.50063021 0.92463696 1 0 -0.637997 0 3.232015 0 0 -0.556493 0 3.551949 0 0 -0.589705 0 3.555819 0 -1.157052 0 -0.402194 -0.533853 0 3.548448 0
|
| 142 |
+
N N93 1 0.81279800 0.49937279 0.42463085 1 0 -0.638062 0 3.232393 0 0 -0.556562 0 3.552283 0 0 -0.589774 0 3.556157 0 -1.157604 0 -0.402263 -0.533925 0 3.548786 0
|
| 143 |
+
N N94 1 0.31279014 0.00063181 0.57536448 1 0 -0.637928 0 3.232285 0 0 -0.556386 0 3.552165 0 0 -0.589591 0 3.556034 0 -1.157076 0 -0.402193 -0.533753 0 3.548664 0
|
| 144 |
+
N N95 1 0.18722281 0.99937030 0.07536915 1 0 -0.638032 0 3.232413 0 0 -0.556465 0 3.552336 0 0 -0.589685 0 3.556222 0 -1.157372 0 -0.402218 -0.533822 0 3.548825 0
|
| 145 |
+
O O96 1 0.41077087 0.36851295 0.14062286 1 0 -0.582502 0 1.920667 0 0 -0.542068 0 2.146215 0 0 -0.562339 0 2.136601 0 -1.183742 0 -0.312962 -0.527949 0 2.15242 0
|
| 146 |
+
O O97 1 0.08922684 0.63148117 0.64061819 1 0 -0.582369 0 1.920498 0 0 -0.54198 0 2.146109 0 0 -0.562252 0 2.136504 0 -1.183577 0 -0.312947 -0.527857 0 2.152314 0
|
| 147 |
+
O O98 1 0.58923217 0.86851401 0.35937210 1 0 -0.58246 0 1.920429 0 0 -0.542051 0 2.146086 0 0 -0.562326 0 2.136482 0 -1.183827 0 -0.312917 -0.527924 0 2.152287 0
|
| 148 |
+
O O99 1 0.91077874 0.13149077 0.85937426 1 0 -0.582658 0 1.919126 0 0 -0.542288 0 2.144787 0 0 -0.562571 0 2.135183 0 -1.183234 0 -0.313055 -0.528156 0 2.150981 0
|
| 149 |
+
O O100 1 0.58923978 0.63148827 0.85938433 1 0 -0.582537 0 1.920234 0 0 -0.542047 0 2.145869 0 0 -0.562323 0 2.136259 0 -1.183504 0 -0.312939 -0.527922 0 2.15207 0
|
| 150 |
+
O O101 1 0.91079143 0.36851561 0.35937318 1 0 -0.582668 0 1.919782 0 0 -0.542345 0 2.145375 0 0 -0.562624 0 2.135767 0 -1.183398 0 -0.313106 -0.528216 0 2.151575 0
|
| 151 |
+
O O102 1 0.41075565 0.13149698 0.64062322 1 0 -0.582539 0 1.919147 0 0 -0.542158 0 2.144848 0 0 -0.562436 0 2.135235 0 -1.183183 0 -0.312976 -0.528016 0 2.151023 0
|
| 152 |
+
O O103 1 0.08925476 0.86851755 0.14062179 1 0 -0.582455 0 1.920849 0 0 -0.541985 0 2.146486 0 0 -0.562254 0 2.136879 0 -1.183757 0 -0.312884 -0.527867 0 2.152689 0
|
| 153 |
+
O O104 1 0.31553636 0.67364227 0.03006797 1 0 -0.593617 0 2.190581 0 0 -0.503017 0 2.483085 0 0 -0.534198 0 2.468847 0 -1.138336 0 -0.322092 -0.481348 0 2.492341 0
|
| 154 |
+
O O105 1 0.18443851 0.32636073 0.53005790 1 0 -0.593462 0 2.190986 0 0 -0.502932 0 2.483451 0 0 -0.534095 0 2.469193 0 -1.137868 0 -0.321977 -0.481264 0 2.492723 0
|
| 155 |
+
O O106 1 0.68446161 0.17363678 0.46993131 1 0 -0.593679 0 2.190685 0 0 -0.503089 0 2.483171 0 0 -0.534249 0 2.468911 0 -1.13826 0 -0.322117 -0.481421 0 2.49243 0
|
| 156 |
+
O O107 1 0.81552646 0.82636001 0.96993886 1 0 -0.59354 0 2.190702 0 0 -0.502963 0 2.48323 0 0 -0.53412 0 2.468968 0 -1.138659 0 -0.322033 -0.481298 0 2.492494 0
|
| 157 |
+
O O108 1 0.68447430 0.32635895 0.96993886 1 0 -0.593443 0 2.191006 0 0 -0.502862 0 2.483476 0 0 -0.534023 0 2.469219 0 -1.137915 0 -0.321954 -0.481196 0 2.49274 0
|
| 158 |
+
O O109 1 0.81552899 0.67364050 0.46993635 1 0 -0.593553 0 2.190789 0 0 -0.502958 0 2.483313 0 0 -0.534128 0 2.469069 0 -1.138621 0 -0.322023 -0.481292 0 2.492573 0
|
| 159 |
+
O O110 1 0.31555412 0.82636622 0.53005934 1 0 -0.593455 0 2.190654 0 0 -0.502928 0 2.483187 0 0 -0.534088 0 2.468928 0 -1.138551 0 -0.322018 -0.481261 0 2.492448 0
|
| 160 |
+
O O111 1 0.18445882 0.17363767 0.03006473 1 0 -0.593575 0 2.19093 0 0 -0.502971 0 2.483447 0 0 -0.534134 0 2.469194 0 -1.138494 0 -0.322019 -0.481303 0 2.492706 0
|
qmof_database/relaxed_structures/qmof-63ed72f.cif
ADDED
|
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH10C18(NO2)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.47870789
|
| 5 |
+
_cell_length_b 13.04041774
|
| 6 |
+
_cell_length_c 16.73050764
|
| 7 |
+
_cell_angle_alpha 102.46008996
|
| 8 |
+
_cell_angle_beta 90.00021534
|
| 9 |
+
_cell_angle_gamma 90.00034688
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH10C18(NO2)2
|
| 12 |
+
_chemical_formula_sum 'Zn4 H40 C72 N8 O16'
|
| 13 |
+
_cell_volume 1593.21967666
|
| 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 |
+
Zn Zn0 1 0.53546825 0.93422121 0.76281358 1 0 1.050275 0 1.790601 0 0 0.863869 0 2.254594 0 0 0.913708 0 2.197639 0 0 0.702205 0.829033 0 2.293864 0
|
| 49 |
+
Zn Zn1 1 0.03544940 0.06577071 0.73717757 1 0 1.05037 0 1.790493 0 0 0.863937 0 2.254465 0 0 0.913778 0 2.197515 0 0 0.702268 0.829098 0 2.293729 0
|
| 50 |
+
Zn Zn2 1 0.46455084 0.06577539 0.23718599 1 0 1.050328 0 1.790554 0 0 0.863896 0 2.254547 0 0 0.913738 0 2.197593 0 0 0.702203 0.829047 0 2.293807 0
|
| 51 |
+
Zn Zn3 1 0.96453359 0.93422512 0.26281530 1 0 1.050268 0 1.790588 0 0 0.863882 0 2.254565 0 0 0.913721 0 2.197613 0 0 0.702223 0.82904 0 2.293824 0
|
| 52 |
+
H H4 1 0.40460769 0.09827576 0.92069937 1 0 0.083073 0 0.926633 0 0 0.091602 0 0.987835 0 0 0.093822 0 0.985916 0 0 0.119275 0.089912 0 0.989361 0
|
| 53 |
+
H H5 1 0.90455112 0.90172161 0.57929810 1 0 0.083008 0 0.926451 0 0 0.091517 0 0.987688 0 0 0.093732 0 0.985762 0 0 0.11921 0.089817 0 0.98922 0
|
| 54 |
+
H H6 1 0.59544216 0.90172554 0.07930518 1 0 0.083084 0 0.92664 0 0 0.091592 0 0.987884 0 0 0.093802 0 0.985957 0 0 0.119268 0.089897 0 0.989408 0
|
| 55 |
+
H H7 1 0.09541314 0.09828284 0.42070400 1 0 0.083057 0 0.926477 0 0 0.091579 0 0.98772 0 0 0.0938 0 0.985798 0 0 0.119221 0.08988 0 0.989247 0
|
| 56 |
+
H H8 1 0.21979400 0.09366476 0.04480543 1 0 0.101336 0 0.968613 0 0 0.11041 0 1.030876 0 0 0.113352 0 1.029709 0 0 0.106171 0.1083 0 1.031869 0
|
| 57 |
+
H H9 1 0.71973661 0.90634104 0.45518918 1 0 0.101159 0 0.968554 0 0 0.110228 0 1.030829 0 0 0.113162 0 1.029675 0 0 0.10607 0.108117 0 1.031815 0
|
| 58 |
+
H H10 1 0.78026253 0.90633733 0.95519747 1 0 0.101317 0 0.968484 0 0 0.110367 0 1.030766 0 0 0.113309 0 1.029608 0 0 0.106154 0.108262 0 1.031751 0
|
| 59 |
+
H H11 1 0.28023969 0.09366657 0.54480689 1 0 0.101314 0 0.968491 0 0 0.110366 0 1.03076 0 0 0.113311 0 1.029595 0 0 0.106129 0.108253 0 1.03175 0
|
| 60 |
+
H H12 1 0.10515697 0.92093827 0.06507507 1 0 0.115039 0 0.970763 0 0 0.12323 0 1.030017 0 0 0.12637 0 1.02818 0 0 0.109775 0.120866 0 1.031454 0
|
| 61 |
+
H H13 1 0.60511479 0.07907567 0.43492611 1 0 0.114978 0 0.970736 0 0 0.123277 0 1.029848 0 0 0.126415 0 1.028011 0 0 0.109713 0.120924 0 1.031283 0
|
| 62 |
+
H H14 1 0.89488485 0.07907089 0.93492903 1 0 0.115052 0 0.97067 0 0 0.123292 0 1.029856 0 0 0.126429 0 1.028021 0 0 0.109766 0.120971 0 1.031254 0
|
| 63 |
+
H H15 1 0.39485884 0.92093429 0.56507334 1 0 0.114923 0 0.970846 0 0 0.123147 0 1.030084 0 0 0.126287 0 1.028246 0 0 0.109737 0.120819 0 1.03148 0
|
| 64 |
+
H H16 1 0.17074740 0.75959784 0.95937733 1 0 0.114033 0 0.956923 0 0 0.123618 0 1.017242 0 0 0.126683 0 1.016523 0 0 0.106806 0.121424 0 1.017883 0
|
| 65 |
+
H H17 1 0.67073035 0.24040955 0.54062504 1 0 0.114048 0 0.957034 0 0 0.12367 0 1.017296 0 0 0.126737 0 1.016578 0 0 0.106844 0.121466 0 1.017932 0
|
| 66 |
+
H H18 1 0.82926768 0.24040582 0.04062643 1 0 0.114071 0 0.957051 0 0 0.123639 0 1.017385 0 0 0.126703 0 1.016665 0 0 0.106881 0.121447 0 1.018021 0
|
| 67 |
+
H H19 1 0.32924194 0.75959805 0.45937700 1 0 0.113947 0 0.957048 0 0 0.123616 0 1.017252 0 0 0.126681 0 1.016532 0 0 0.106814 0.121419 0 1.017892 0
|
| 68 |
+
H H20 1 0.30438705 0.62349734 0.87225646 1 0 0.115392 0 0.937575 0 0 0.128517 0 0.992514 0 0 0.132056 0 0.990874 0 0 0.11349 0.125975 0 0.993826 0
|
| 69 |
+
H H21 1 0.80438286 0.37650745 0.62774629 1 0 0.11537 0 0.937598 0 0 0.128498 0 0.992531 0 0 0.132037 0 0.990889 0 0 0.113477 0.125952 0 0.993838 0
|
| 70 |
+
H H22 1 0.69561332 0.37650633 0.12774551 1 0 0.11541 0 0.937559 0 0 0.12852 0 0.992512 0 0 0.13206 0 0.99087 0 0 0.113502 0.125978 0 0.99383 0
|
| 71 |
+
H H23 1 0.19559477 0.62350406 0.37226000 1 0 0.115228 0 0.937626 0 0 0.128327 0 0.992594 0 0 0.131866 0 0.990954 0 0 0.113465 0.125785 0 0.9939 0
|
| 72 |
+
H H24 1 0.50217514 0.55164898 0.62279671 1 0 0.122224 0 0.933803 0 0 0.131556 0 0.993564 0 0 0.135998 0 0.990527 0 0 0.113483 0.128308 0 0.995928 0
|
| 73 |
+
H H25 1 0.00219090 0.44833963 0.87720697 1 0 0.122266 0 0.933821 0 0 0.131603 0 0.993572 0 0 0.13604 0 0.990529 0 0 0.113519 0.12836 0 0.995942 0
|
| 74 |
+
H H26 1 0.49781453 0.44834841 0.37720479 1 0 0.122266 0 0.933814 0 0 0.131616 0 0.993555 0 0 0.136051 0 0.990515 0 0 0.113516 0.12837 0 0.995917 0
|
| 75 |
+
H H27 1 0.99781080 0.55165068 0.12279452 1 0 0.122283 0 0.933848 0 0 0.131624 0 0.993589 0 0 0.136061 0 0.990548 0 0 0.113534 0.128382 0 0.995959 0
|
| 76 |
+
H H28 1 0.29701331 0.41423755 0.62320888 1 0 0.101744 0 0.942616 0 0 0.115284 0 0.997419 0 0 0.118509 0 0.995475 0 0 0.10696 0.112995 0 0.998826 0
|
| 77 |
+
H H29 1 0.79707759 0.58576089 0.87680653 1 0 0.101677 0 0.942632 0 0 0.115277 0 0.997404 0 0 0.118489 0 0.995464 0 0 0.106901 0.11299 0 0.99882 0
|
| 78 |
+
H H30 1 0.70295363 0.58576687 0.37680577 1 0 0.101799 0 0.942493 0 0 0.115373 0 0.99728 0 0 0.11859 0 0.995336 0 0 0.106945 0.113084 0 0.998689 0
|
| 79 |
+
H H31 1 0.20297091 0.41423568 0.12320141 1 0 0.101763 0 0.942657 0 0 0.115387 0 0.997366 0 0 0.118611 0 0.995428 0 0 0.106916 0.113098 0 0.998786 0
|
| 80 |
+
H H32 1 0.29628090 0.22531003 0.62071235 1 0 0.098244 0 0.963506 0 0 0.109083 0 1.024457 0 0 0.112428 0 1.022007 0 0 0.105913 0.10662 0 1.026347 0
|
| 81 |
+
H H33 1 0.79632847 0.77469079 0.87929569 1 0 0.098238 0 0.96371 0 0 0.109122 0 1.024578 0 0 0.112468 0 1.022127 0 0 0.10593 0.106623 0 1.026523 0
|
| 82 |
+
H H34 1 0.70368470 0.77469519 0.37929586 1 0 0.098146 0 0.963746 0 0 0.109052 0 1.024603 0 0 0.112399 0 1.02215 0 0 0.105899 0.10657 0 1.026519 0
|
| 83 |
+
H H35 1 0.20371068 0.22531052 0.12070887 1 0 0.098176 0 0.96372 0 0 0.109048 0 1.024624 0 0 0.112393 0 1.022176 0 0 0.105923 0.106591 0 1.026521 0
|
| 84 |
+
H H36 1 0.52232127 0.28411039 0.86290879 1 0 0.10552 0 0.925611 0 0 0.118725 0 0.978949 0 0 0.121916 0 0.977394 0 0 0.110065 0.116426 0 0.980111 0
|
| 85 |
+
H H37 1 0.02228167 0.71588305 0.63708439 1 0 0.1056 0 0.925524 0 0 0.118801 0 0.978856 0 0 0.12199 0 0.977303 0 0 0.110102 0.116496 0 0.980007 0
|
| 86 |
+
H H38 1 0.47768846 0.71588621 0.13709198 1 0 0.105505 0 0.925638 0 0 0.118735 0 0.978944 0 0 0.121926 0 0.977391 0 0 0.110046 0.116432 0 0.980101 0
|
| 87 |
+
H H39 1 0.97768527 0.28410651 0.36290383 1 0 0.105437 0 0.925829 0 0 0.118671 0 0.979122 0 0 0.12186 0 0.977571 0 0 0.110019 0.11637 0 0.980272 0
|
| 88 |
+
H H40 1 0.50405578 0.47628571 0.86995647 1 0 0.091125 0 0.943856 0 0 0.105234 0 0.998412 0 0 0.108241 0 0.99707 0 0 0.102988 0.103063 0 0.999486 0
|
| 89 |
+
H H41 1 0.00404486 0.52370685 0.63004190 1 0 0.091136 0 0.94388 0 0 0.105294 0 0.998373 0 0 0.108269 0 0.997069 0 0 0.103053 0.103118 0 0.99944 0
|
| 90 |
+
H H42 1 0.49594726 0.52370930 0.13005000 1 0 0.091229 0 0.943849 0 0 0.105311 0 0.998421 0 0 0.108309 0 0.99709 0 0 0.103064 0.103139 0 0.999496 0
|
| 91 |
+
H H43 1 0.99594347 0.47628348 0.36995362 1 0 0.091199 0 0.943829 0 0 0.105269 0 0.998425 0 0 0.108258 0 0.997104 0 0 0.102986 0.103095 0 0.999492 0
|
| 92 |
+
C C44 1 0.35199933 0.02487820 0.93188406 1 0 0.168427 0 3.703328 0 0 0.13357 0 3.963216 0 0 0.142565 0 3.978968 0 0 0.060433 0.127643 0 3.952579 0
|
| 93 |
+
C C45 1 0.85195146 0.97512210 0.56811203 1 0 0.168514 0 3.703034 0 0 0.133663 0 3.962885 0 0 0.142671 0 3.978614 0 0 0.06052 0.127736 0 3.952241 0
|
| 94 |
+
C C46 1 0.64803982 0.97511998 0.06811459 1 0 0.168319 0 3.702944 0 0 0.133419 0 3.962876 0 0 0.142434 0 3.978604 0 0 0.060443 0.127498 0 3.952228 0
|
| 95 |
+
C C47 1 0.14802082 0.02488000 0.43188668 1 0 0.168504 0 3.703343 0 0 0.133601 0 3.963285 0 0 0.142596 0 3.979037 0 0 0.060552 0.127677 0 3.952634 0
|
| 96 |
+
C C48 1 0.25012755 0.02164112 0.00091735 1 0 -0.092897 0 3.699512 0 0 -0.109836 0 3.957102 0 0 -0.116407 0 3.976943 0 0 -0.074146 -0.105668 0 3.943879 0
|
| 97 |
+
C C49 1 0.75009135 0.97836403 0.49907420 1 0 -0.09274 0 3.699211 0 0 -0.109661 0 3.956752 0 0 -0.116229 0 3.976584 0 0 -0.074119 -0.10549 0 3.943516 0
|
| 98 |
+
C C50 1 0.74990625 0.97836099 0.99907837 1 0 -0.092884 0 3.699171 0 0 -0.10979 0 3.956746 0 0 -0.116366 0 3.976584 0 0 -0.074235 -0.105623 0 3.943531 0
|
| 99 |
+
C C51 1 0.24988896 0.02164437 0.50092199 1 0 -0.092985 0 3.699373 0 0 -0.109801 0 3.956886 0 0 -0.116379 0 3.976732 0 0 -0.07414 -0.105631 0 3.94366 0
|
| 100 |
+
C C52 1 0.18672033 0.92555194 0.01204052 1 0 0.008617 0 3.678483 0 0 -0.008098 0 3.924302 0 0 -0.004462 0 3.942342 0 0 -0.061464 -0.010228 0 3.912078 0
|
| 101 |
+
C C53 1 0.68668121 0.07445606 0.48795918 1 0 0.008567 0 3.678613 0 0 -0.008196 0 3.924379 0 0 -0.004564 0 3.942431 0 0 -0.061393 -0.010349 0 3.912146 0
|
| 102 |
+
C C54 1 0.81331213 0.07445565 0.98796151 1 0 0.008633 0 3.678454 0 0 -0.008078 0 3.924195 0 0 -0.004445 0 3.942246 0 0 -0.061372 -0.010241 0 3.911964 0
|
| 103 |
+
C C55 1 0.31329375 0.92555153 0.51204166 1 0 0.008752 0 3.678413 0 0 -0.008028 0 3.924234 0 0 -0.00439 0 3.942273 0 0 -0.061466 -0.010195 0 3.911995 0
|
| 104 |
+
C C56 1 0.22535346 0.83489490 0.95300603 1 0 -0.147864 0 3.695788 0 0 -0.16552 0 3.939552 0 0 -0.173145 0 3.961857 0 0 -0.080374 -0.160641 0 3.92465 0
|
| 105 |
+
C C57 1 0.72532899 0.16510959 0.54699056 1 0 -0.147842 0 3.696263 0 0 -0.165603 0 3.939952 0 0 -0.173232 0 3.962259 0 0 -0.080512 -0.160711 0 3.925042 0
|
| 106 |
+
C C58 1 0.77466563 0.16510956 0.04699309 1 0 -0.147839 0 3.696266 0 0 -0.16558 0 3.939973 0 0 -0.173201 0 3.962274 0 0 -0.080508 -0.16069 0 3.925097 0
|
| 107 |
+
C C59 1 0.27464196 0.83489723 0.45300895 1 0 -0.147786 0 3.695778 0 0 -0.165477 0 3.939539 0 0 -0.173101 0 3.961844 0 0 -0.080347 -0.160597 0 3.924646 0
|
| 108 |
+
C C60 1 0.32764629 0.84403917 0.88520743 1 0 0.167951 0 3.768315 0 0 0.164576 0 4.007806 0 0 0.16963 0 4.030351 0 0 0.115634 0.161272 0 3.99253 0
|
| 109 |
+
C C61 1 0.82762497 0.15596339 0.61478841 1 0 0.167706 0 3.768663 0 0 0.164473 0 4.007912 0 0 0.169525 0 4.030458 0 0 0.115539 0.161156 0 3.992641 0
|
| 110 |
+
C C62 1 0.67237146 0.15596294 0.11479069 1 0 0.167677 0 3.768729 0 0 0.164479 0 4.007899 0 0 0.169532 0 4.030445 0 0 0.115567 0.161144 0 3.992669 0
|
| 111 |
+
C C63 1 0.17234598 0.84404422 0.38520885 1 0 0.167926 0 3.768411 0 0 0.164517 0 4.008037 0 0 0.169569 0 4.030586 0 0 0.115603 0.161204 0 3.992763 0
|
| 112 |
+
C C64 1 0.37206631 0.75439020 0.81729267 1 0 0.20427 0 3.770221 0 0 0.196009 0 4.018337 0 0 0.204413 0 4.036843 0 0 0.127513 0.19031 0 4.005724 0
|
| 113 |
+
C C65 1 0.87205853 0.24560704 0.68270472 1 0 0.204376 0 3.770223 0 0 0.196064 0 4.01826 0 0 0.204469 0 4.036769 0 0 0.127547 0.190374 0 4.005639 0
|
| 114 |
+
C C66 1 0.62794342 0.24560876 0.18270670 1 0 0.204428 0 3.770217 0 0 0.196152 0 4.0182 0 0 0.204556 0 4.036708 0 0 0.127573 0.190461 0 4.005594 0
|
| 115 |
+
C C67 1 0.12791643 0.75439507 0.31729399 1 0 0.20421 0 3.770236 0 0 0.195842 0 4.018471 0 0 0.204247 0 4.036979 0 0 0.127478 0.190152 0 4.005853 0
|
| 116 |
+
C C68 1 0.35436484 0.64798808 0.81814655 1 0 -0.17507 0 3.644178 0 0 -0.202695 0 3.896347 0 0 -0.209487 0 3.915006 0 0 -0.073185 -0.198223 0 3.883776 0
|
| 117 |
+
C C69 1 0.85437154 0.35201378 0.68185339 1 0 -0.175141 0 3.643903 0 0 -0.202751 0 3.896073 0 0 -0.209543 0 3.914729 0 0 -0.073273 -0.198272 0 3.883486 0
|
| 118 |
+
C C70 1 0.64563553 0.35201637 0.18185495 1 0 -0.175159 0 3.643995 0 0 -0.202788 0 3.896155 0 0 -0.209578 0 3.914812 0 0 -0.073278 -0.198319 0 3.883588 0
|
| 119 |
+
C C71 1 0.14561412 0.64798910 0.31814904 1 0 -0.174853 0 3.643823 0 0 -0.202376 0 3.89599 0 0 -0.209164 0 3.914647 0 0 -0.073222 -0.197904 0 3.883412 0
|
| 120 |
+
C C72 1 0.40292735 0.57243610 0.74819042 1 0 0.111362 0 3.759157 0 0 0.118957 0 4.003323 0 0 0.123747 0 4.024969 0 0 0.016089 0.115835 0 3.988493 0
|
| 121 |
+
C C73 1 0.90293811 0.42756517 0.75181309 1 0 0.111484 0 3.759113 0 0 0.119033 0 4.003299 0 0 0.123825 0 4.024944 0 0 0.016208 0.115913 0 3.98847 0
|
| 122 |
+
C C74 1 0.59707837 0.42756756 0.25181274 1 0 0.111526 0 3.759166 0 0 0.119118 0 4.003286 0 0 0.123905 0 4.024935 0 0 0.01617 0.115998 0 3.988451 0
|
| 123 |
+
C C75 1 0.09706761 0.57243614 0.24818728 1 0 0.111363 0 3.759248 0 0 0.118926 0 4.003374 0 0 0.123717 0 4.02502 0 0 0.016187 0.11581 0 3.988535 0
|
| 124 |
+
C C76 1 0.46286005 0.60670670 0.67863406 1 0 -0.153682 0 3.657666 0 0 -0.182728 0 3.907559 0 0 -0.18891 0 3.926902 0 0 -0.071953 -0.178618 0 3.89457 0
|
| 125 |
+
C C77 1 0.96287371 0.39328776 0.82136541 1 0 -0.153723 0 3.657643 0 0 -0.182735 0 3.907563 0 0 -0.188907 0 3.9269 0 0 -0.071933 -0.178635 0 3.894598 0
|
| 126 |
+
C C78 1 0.53714032 0.39329226 0.32136651 1 0 -0.153928 0 3.657643 0 0 -0.182978 0 3.907605 0 0 -0.18915 0 3.926947 0 0 -0.072008 -0.178869 0 3.894616 0
|
| 127 |
+
C C79 1 0.03712934 0.60671041 0.17863383 1 0 -0.153817 0 3.657709 0 0 -0.182823 0 3.90764 0 0 -0.188998 0 3.926981 0 0 -0.071958 -0.178726 0 3.894674 0
|
| 128 |
+
C C80 1 0.48284136 0.71378577 0.68334635 1 0 0.128532 0 3.751052 0 0 0.130011 0 3.990548 0 0 0.133498 0 4.009329 0 0 0.118506 0.127496 0 3.977923 0
|
| 129 |
+
C C81 1 0.98284449 0.28620564 0.81665144 1 0 0.128593 0 3.750421 0 0 0.129947 0 3.990045 0 0 0.13343 0 4.008828 0 0 0.118409 0.127425 0 3.97744 0
|
| 130 |
+
C C82 1 0.51715500 0.28620848 0.31665043 1 0 0.128871 0 3.750812 0 0 0.130217 0 3.990429 0 0 0.133701 0 4.009212 0 0 0.118507 0.127702 0 3.977802 0
|
| 131 |
+
C C83 1 0.01715454 0.71379175 0.18334707 1 0 0.12882 0 3.75071 0 0 0.130149 0 3.990358 0 0 0.133636 0 4.009139 0 0 0.118479 0.127627 0 3.977746 0
|
| 132 |
+
C C84 1 0.56163302 0.76284383 0.61623164 1 0 0.600505 0 3.960097 0 0 0.553763 0 4.258992 0 0 0.585626 0 4.253105 0 0 0.195883 0.532216 0 4.262002 0
|
| 133 |
+
C C85 1 0.06162522 0.23713642 0.88375936 1 0 0.600412 0 3.960554 0 0 0.5537 0 4.259467 0 0 0.585566 0 4.253579 0 0 0.195765 0.532161 0 4.262484 0
|
| 134 |
+
C C86 1 0.43837537 0.23716141 0.38377000 1 0 0.600336 0 3.960265 0 0 0.55365 0 4.259138 0 0 0.585511 0 4.253254 0 0 0.195869 0.532102 0 4.262143 0
|
| 135 |
+
C C87 1 0.93838050 0.76285627 0.11623476 1 0 0.600415 0 3.960117 0 0 0.553702 0 4.259065 0 0 0.585565 0 4.253179 0 0 0.195865 0.53216 0 4.262075 0
|
| 136 |
+
C C88 1 0.39912663 0.45915384 0.74728765 1 0 0.042316 0 3.783184 0 0 0.057726 0 4.017287 0 0 0.057255 0 4.041536 0 0 -0.006487 0.058158 0 4.000724 0
|
| 137 |
+
C C89 1 0.89913457 0.54084427 0.75271711 1 0 0.042282 0 3.78308 0 0 0.057729 0 4.017158 0 0 0.057256 0 4.041401 0 0 -0.006571 0.058159 0 4.000597 0
|
| 138 |
+
C C90 1 0.60086705 0.54085138 0.25272056 1 0 0.042329 0 3.78319 0 0 0.057822 0 4.017169 0 0 0.057353 0 4.041417 0 0 -0.006498 0.058252 0 4.00061 0
|
| 139 |
+
C C91 1 0.10086446 0.45915547 0.24728359 1 0 0.042338 0 3.783086 0 0 0.05781 0 4.017094 0 0 0.057337 0 4.041341 0 0 -0.006551 0.058241 0 4.000534 0
|
| 140 |
+
C C92 1 0.34331685 0.38692465 0.67678372 1 0 -0.103957 0 3.727759 0 0 -0.123935 0 3.977351 0 0 -0.127213 0 3.998288 0 0 -0.084704 -0.12169 0 3.963006 0
|
| 141 |
+
C C93 1 0.84334620 0.61307636 0.82322563 1 0 -0.103874 0 3.72771 0 0 -0.12392 0 3.977295 0 0 -0.127183 0 3.998224 0 0 -0.08466 -0.121683 0 3.962954 0
|
| 142 |
+
C C94 1 0.65667015 0.61307821 0.32322528 1 0 -0.104063 0 3.727928 0 0 -0.124112 0 3.977535 0 0 -0.127383 0 3.998467 0 0 -0.084711 -0.121866 0 3.963185 0
|
| 143 |
+
C C95 1 0.15667556 0.38692652 0.17677860 1 0 -0.104025 0 3.727866 0 0 -0.124087 0 3.977421 0 0 -0.127369 0 3.998366 0 0 -0.084692 -0.121849 0 3.963094 0
|
| 144 |
+
C C96 1 0.34431511 0.28001915 0.67496578 1 0 -0.061319 0 3.73885 0 0 -0.088393 0 3.993281 0 0 -0.088459 0 4.014353 0 0 -0.081844 -0.088131 0 3.97891 0
|
| 145 |
+
C C97 1 0.84433758 0.71998266 0.82504131 1 0 -0.061515 0 3.739054 0 0 -0.08859 0 3.993501 0 0 -0.088658 0 4.014572 0 0 -0.081944 -0.088304 0 3.979162 0
|
| 146 |
+
C C98 1 0.65566386 0.71998293 0.32504309 1 0 -0.061374 0 3.739136 0 0 -0.088439 0 3.993602 0 0 -0.088505 0 4.014672 0 0 -0.081854 -0.088163 0 3.979239 0
|
| 147 |
+
C C99 1 0.15568017 0.28002023 0.17495992 1 0 -0.061303 0 3.738981 0 0 -0.088373 0 3.993449 0 0 -0.088443 0 4.014521 0 0 -0.081805 -0.088121 0 3.979099 0
|
| 148 |
+
C C100 1 0.41033194 0.24205486 0.74146131 1 0 -0.066838 0 3.756411 0 0 -0.043641 0 3.993976 0 0 -0.051685 0 4.01738 0 0 -0.014782 -0.038449 0 3.978254 0
|
| 149 |
+
C C101 1 0.91033687 0.75794174 0.75853843 1 0 -0.066456 0 3.756097 0 0 -0.043338 0 3.993796 0 0 -0.051374 0 4.017187 0 0 -0.014672 -0.03815 0 3.978066 0
|
| 150 |
+
C C102 1 0.58966441 0.75794801 0.25854471 1 0 -0.066434 0 3.755962 0 0 -0.043415 0 3.993796 0 0 -0.051453 0 4.017185 0 0 -0.014788 -0.03822 0 3.978065 0
|
| 151 |
+
C C103 1 0.08967018 0.24205173 0.24145642 1 0 -0.066584 0 3.756192 0 0 -0.043508 0 3.993922 0 0 -0.051541 0 4.017311 0 0 -0.014794 -0.038315 0 3.978197 0
|
| 152 |
+
C C104 1 0.46925857 0.31353271 0.81150524 1 0 -0.054273 0 3.723226 0 0 -0.081093 0 3.976856 0 0 -0.080833 0 3.997455 0 0 -0.079327 -0.081124 0 3.962846 0
|
| 153 |
+
C C105 1 0.96924344 0.68645943 0.68849205 1 0 -0.054465 0 3.723293 0 0 -0.081273 0 3.976978 0 0 -0.081012 0 3.997563 0 0 -0.079446 -0.081293 0 3.962944 0
|
| 154 |
+
C C106 1 0.53074715 0.68646624 0.18849831 1 0 -0.054357 0 3.723012 0 0 -0.081143 0 3.976677 0 0 -0.080886 0 3.997272 0 0 -0.079298 -0.081172 0 3.962659 0
|
| 155 |
+
C C107 1 0.03074356 0.31352698 0.31150041 1 0 -0.054233 0 3.723447 0 0 -0.081041 0 3.977086 0 0 -0.080785 0 3.997678 0 0 -0.079265 -0.081068 0 3.963055 0
|
| 156 |
+
C C108 1 0.45877204 0.42101891 0.81512115 1 0 -0.109065 0 3.735721 0 0 -0.12893 0 3.98705 0 0 -0.132618 0 4.008797 0 0 -0.086377 -0.126434 0 3.97225 0
|
| 157 |
+
C C109 1 0.95876779 0.57897711 0.68487977 1 0 -0.109093 0 3.735802 0 0 -0.128989 0 3.98708 0 0 -0.132652 0 4.008838 0 0 -0.08637 -0.126493 0 3.972271 0
|
| 158 |
+
C C110 1 0.54122565 0.57897847 0.18488094 1 0 -0.109179 0 3.735639 0 0 -0.129043 0 3.986915 0 0 -0.132725 0 4.008663 0 0 -0.086431 -0.12655 0 3.972119 0
|
| 159 |
+
C C111 1 0.04122723 0.42101400 0.31511827 1 0 -0.109164 0 3.735763 0 0 -0.129001 0 3.987026 0 0 -0.132672 0 4.008777 0 0 -0.086358 -0.126505 0 3.972223 0
|
| 160 |
+
C C112 1 0.41704103 0.12624298 0.73625672 1 0 0.66378 0 3.874782 0 0 0.607948 0 4.168138 0 0 0.643691 0 4.159888 0 0 0.218967 0.583591 0 4.17299 0
|
| 161 |
+
C C113 1 0.91704321 0.87375131 0.76373726 1 0 0.663825 0 3.874936 0 0 0.60794 0 4.168395 0 0 0.643681 0 4.160144 0 0 0.219007 0.583587 0 4.173246 0
|
| 162 |
+
C C114 1 0.58295533 0.87375520 0.26374192 1 0 0.66363 0 3.875007 0 0 0.607782 0 4.16847 0 0 0.643524 0 4.16022 0 0 0.218933 0.583423 0 4.173321 0
|
| 163 |
+
C C115 1 0.08295983 0.12624059 0.23625912 1 0 0.663654 0 3.87501 0 0 0.607861 0 4.16837 0 0 0.6436 0 4.160123 0 0 0.218952 0.583502 0 4.173224 0
|
| 164 |
+
N N116 1 0.39037817 0.93829329 0.87568342 1 0 -0.365757 0 3.252487 0 0 -0.295119 0 3.521729 0 0 -0.314201 0 3.537742 0 0 -0.318177 -0.282251 0 3.510825 0
|
| 165 |
+
N N117 1 0.89035460 0.06170325 0.62430971 1 0 -0.365596 0 3.252532 0 0 -0.294997 0 3.521735 0 0 -0.314082 0 3.537753 0 0 -0.318069 -0.282136 0 3.510837 0
|
| 166 |
+
N N118 1 0.60963958 0.06170489 0.12431403 1 0 -0.365575 0 3.252327 0 0 -0.294933 0 3.521474 0 0 -0.314022 0 3.537494 0 0 -0.318069 -0.282049 0 3.510569 0
|
| 167 |
+
N N119 1 0.10962437 0.93830043 0.37568748 1 0 -0.365698 0 3.252673 0 0 -0.29507 0 3.52202 0 0 -0.314155 0 3.538042 0 0 -0.318212 -0.282204 0 3.511109 0
|
| 168 |
+
N N120 1 0.43898015 0.78347824 0.75129786 1 0 -0.38049 0 3.372303 0 0 -0.312908 0 3.636133 0 0 -0.330805 0 3.65055 0 0 -0.329533 -0.300774 0 3.626422 0
|
| 169 |
+
N N121 1 0.93897931 0.21651535 0.74869604 1 0 -0.380516 0 3.372017 0 0 -0.312878 0 3.635897 0 0 -0.330777 0 3.650319 0 0 -0.32942 -0.300743 0 3.626189 0
|
| 170 |
+
N N122 1 0.56102423 0.21652073 0.24869793 1 0 -0.380696 0 3.372487 0 0 -0.313084 0 3.636372 0 0 -0.330981 0 3.650789 0 0 -0.329546 -0.300946 0 3.626653 0
|
| 171 |
+
N N123 1 0.06100501 0.78348440 0.25130108 1 0 -0.380629 0 3.372594 0 0 -0.312952 0 3.636522 0 0 -0.330852 0 3.650942 0 0 -0.32949 -0.300814 0 3.626806 0
|
| 172 |
+
O O124 1 0.59682287 0.86182365 0.63929396 1 0 -0.644058 0 2.032601 0 0 -0.578385 0 2.289844 0 0 -0.607295 0 2.27914 0 0 -0.321539 -0.557863 0 2.296408 0
|
| 173 |
+
O O125 1 0.09681250 0.13816303 0.86069699 1 0 -0.644075 0 2.033374 0 0 -0.578301 0 2.290412 0 0 -0.60721 0 2.27971 0 0 -0.321497 -0.557779 0 2.296981 0
|
| 174 |
+
O O126 1 0.40317616 0.13818002 0.36070621 1 0 -0.644024 0 2.032477 0 0 -0.578364 0 2.28967 0 0 -0.607277 0 2.278972 0 0 -0.32153 -0.557835 0 2.296226 0
|
| 175 |
+
O O127 1 0.90318653 0.86182653 0.13929242 1 0 -0.644006 0 2.032986 0 0 -0.578334 0 2.290232 0 0 -0.60724 0 2.279526 0 0 -0.321505 -0.557806 0 2.296786 0
|
| 176 |
+
O O128 1 0.58456019 0.70627582 0.54666401 1 0 -0.602003 0 1.842683 0 0 -0.566453 0 2.044738 0 0 -0.586895 0 2.036638 0 0 -0.347552 -0.551956 0 2.049701 0
|
| 177 |
+
O O129 1 0.08455891 0.29370685 0.95333641 1 0 -0.602025 0 1.842416 0 0 -0.566503 0 2.044485 0 0 -0.586948 0 2.036384 0 0 -0.347517 -0.551995 0 2.049451 0
|
| 178 |
+
O O130 1 0.41544018 0.29372787 0.45333079 1 0 -0.601942 0 1.842949 0 0 -0.56639 0 2.044967 0 0 -0.586828 0 2.036869 0 0 -0.347536 -0.551895 0 2.049929 0
|
| 179 |
+
O O131 1 0.91545750 0.70628034 0.04665559 1 0 -0.602089 0 1.842307 0 0 -0.566534 0 2.044356 0 0 -0.586981 0 2.036259 0 0 -0.347605 -0.552033 0 2.049323 0
|
| 180 |
+
O O132 1 0.54825750 0.09025186 0.77058462 1 0 -0.59371 0 2.020391 0 0 -0.522529 0 2.282295 0 0 -0.551125 0 2.268528 0 0 -0.301947 -0.502589 0 2.291152 0
|
| 181 |
+
O O133 1 0.04824745 0.90973228 0.72940164 1 0 -0.593752 0 2.020576 0 0 -0.522532 0 2.282438 0 0 -0.551126 0 2.268672 0 0 -0.301968 -0.502592 0 2.291285 0
|
| 182 |
+
O O134 1 0.45173886 0.90974083 0.22940891 1 0 -0.593804 0 2.020563 0 0 -0.522553 0 2.282387 0 0 -0.551149 0 2.268619 0 0 -0.302016 -0.502612 0 2.291239 0
|
| 183 |
+
O O135 1 0.95174756 0.09025807 0.27058790 1 0 -0.593694 0 2.020698 0 0 -0.522515 0 2.282564 0 0 -0.551109 0 2.268798 0 0 -0.301949 -0.502574 0 2.291415 0
|
| 184 |
+
O O136 1 0.29567066 0.06771221 0.69692364 1 0 -0.642754 0 2.062991 0 0 -0.573464 0 2.339472 0 0 -0.600005 0 2.322328 0 0 -0.316739 -0.554832 0 2.350725 0
|
| 185 |
+
O O137 1 0.79567245 0.93227842 0.80307430 1 0 -0.642844 0 2.062975 0 0 -0.573477 0 2.33944 0 0 -0.600019 0 2.322296 0 0 -0.316741 -0.554847 0 2.350697 0
|
| 186 |
+
O O138 1 0.70431901 0.93228754 0.30307527 1 0 -0.642671 0 2.063086 0 0 -0.57332 0 2.339527 0 0 -0.59986 0 2.322385 0 0 -0.316637 -0.554689 0 2.350774 0
|
| 187 |
+
O O139 1 0.20433327 0.06771111 0.19692586 1 0 -0.64271 0 2.062954 0 0 -0.573407 0 2.33941 0 0 -0.599948 0 2.322268 0 0 -0.316716 -0.554777 0 2.350664 0
|
qmof_database/relaxed_structures/qmof-66d7aed.cif
ADDED
|
@@ -0,0 +1,159 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH7C7(NO)3
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 10.11961107
|
| 5 |
+
_cell_length_b 16.51544592
|
| 6 |
+
_cell_length_c 16.51577860
|
| 7 |
+
_cell_angle_alpha 115.93774358
|
| 8 |
+
_cell_angle_beta 101.80212278
|
| 9 |
+
_cell_angle_gamma 101.77908049
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH7C7(NO)3
|
| 12 |
+
_chemical_formula_sum 'Zn6 H42 C42 N18 O18'
|
| 13 |
+
_cell_volume 2290.62549846
|
| 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 0.52084662 0.69472710 0.31657233 1 1.259272 0 0.723633 0.755726 0 2.46481 0
|
| 35 |
+
Zn Zn1 1 0.20454772 0.68336275 0.37832437 1 1.259029 0 0.722784 0.755768 0 2.465342 0
|
| 36 |
+
Zn Zn2 1 0.82613399 0.62184047 0.30532619 1 1.26115 0 0.723339 0.755865 0 2.464919 0
|
| 37 |
+
Zn Zn3 1 0.71084309 0.37778056 0.68114999 1 1.259782 0 0.721589 0.756966 0 2.465537 0
|
| 38 |
+
Zn Zn4 1 0.02973859 0.31888050 0.69655913 1 1.258114 0 0.720884 0.756274 0 2.464233 0
|
| 39 |
+
Zn Zn5 1 0.33311000 0.30337683 0.62217270 1 1.261982 0 0.721537 0.757256 0 2.465695 0
|
| 40 |
+
H H6 1 0.63723233 0.34351551 0.37116167 1 0.485701 0 0.307933 0.283146 0 0.981434 0
|
| 41 |
+
H H7 1 0.26578511 0.62884867 0.97244045 1 0.499822 0 0.30829 0.284258 0 0.979699 0
|
| 42 |
+
H H8 1 0.29391371 0.02774922 0.65651630 1 0.52447 0 0.308653 0.28493 0 0.980498 0
|
| 43 |
+
H H9 1 0.79969470 0.66462911 0.02506644 1 0.517871 0 0.302477 0.280374 0 1.008649 0
|
| 44 |
+
H H10 1 0.77488125 0.97497561 0.63953189 1 0.500008 0 0.302855 0.279868 0 1.008674 0
|
| 45 |
+
H H11 1 0.13506279 0.36034612 0.33509875 1 0.513073 0 0.302363 0.279134 0 1.008762 0
|
| 46 |
+
H H12 1 0.36825180 0.21077951 0.34940842 1 0.083846 0 0.121679 0.08832 0 0.956888 0
|
| 47 |
+
H H13 1 0.01866936 0.65074475 0.86145189 1 0.096005 0 0.121895 0.088355 0 0.957285 0
|
| 48 |
+
H H14 1 0.15770731 0.13865652 0.78931065 1 0.099111 0 0.120368 0.089516 0 0.955041 0
|
| 49 |
+
H H15 1 0.78631263 0.55994725 0.87982262 1 0.195287 0 0.118895 0.116511 0 1.062555 0
|
| 50 |
+
H H16 1 0.90658064 0.12012859 0.67993457 1 0.179278 0 0.11843 0.115311 0 1.063204 0
|
| 51 |
+
H H17 1 0.22634539 0.31971456 0.43994615 1 0.197196 0 0.118611 0.115928 0 1.061802 0
|
| 52 |
+
H H18 1 0.72389508 0.44456760 0.32611059 1 0.188905 0 0.120848 0.118853 0 1.076583 0
|
| 53 |
+
H H19 1 0.39758807 0.67417789 0.11853540 1 0.191633 0 0.120693 0.119141 0 1.077201 0
|
| 54 |
+
H H20 1 0.27964078 0.88160795 0.55548478 1 0.185008 0 0.120422 0.117471 0 1.077571 0
|
| 55 |
+
H H21 1 0.86515080 0.78972931 0.16773376 1 0.047794 0 0.127887 0.090495 0 0.924639 0
|
| 56 |
+
H H22 1 0.69806263 0.83248376 0.62238796 1 0.073446 0 0.127154 0.088981 0 0.924475 0
|
| 57 |
+
H H23 1 0.07485306 0.37773053 0.20984220 1 0.080431 0 0.12825 0.090617 0 0.924969 0
|
| 58 |
+
H H24 1 0.32774112 0.46608579 0.82274576 1 0.138044 0 0.118256 0.11243 0 1.045039 0
|
| 59 |
+
H H25 1 0.50500261 0.17714116 0.64314858 1 0.16301 0 0.118107 0.111549 0 1.046045 0
|
| 60 |
+
H H26 1 0.86194496 0.35711141 0.53394715 1 0.144035 0 0.118806 0.113364 0 1.04446 0
|
| 61 |
+
H H27 1 0.34085794 0.52242272 0.33942189 1 0.134083 0 0.117695 0.113616 0 1.043825 0
|
| 62 |
+
H H28 1 0.00119572 0.66007014 0.18305630 1 0.132319 0 0.11771 0.113083 0 1.044273 0
|
| 63 |
+
H H29 1 0.81868067 0.81690553 0.47752535 1 0.16175 0 0.11773 0.11269 0 1.044629 0
|
| 64 |
+
H H30 1 0.53169583 0.13557041 0.27254350 1 0.052661 0 0.098494 0.136609 0 0.984227 0
|
| 65 |
+
H H31 1 0.25915785 0.72749369 0.86321217 1 0.033766 0 0.098119 0.135496 0 0.984796 0
|
| 66 |
+
H H32 1 0.39642340 0.13696982 0.86443167 1 0.041593 0 0.097951 0.13585 0 0.9845 0
|
| 67 |
+
H H33 1 0.52832533 0.11676517 0.37065161 1 0.043573 0 0.098956 0.137744 0 0.984489 0
|
| 68 |
+
H H34 1 0.15765326 0.62943811 0.74628642 1 0.030148 0 0.098976 0.137451 0 0.983151 0
|
| 69 |
+
H H35 1 0.41186427 0.25389513 0.88330799 1 0.055219 0 0.099023 0.137639 0 0.98323 0
|
| 70 |
+
H H36 1 0.67726935 0.20534673 0.38246167 1 0.024264 0 0.093061 0.130155 0 1.015895 0
|
| 71 |
+
H H37 1 0.29462480 0.61752989 0.82311032 1 0.046229 0 0.092808 0.129196 0 1.017398 0
|
| 72 |
+
H H38 1 0.47210004 0.17710712 0.79465030 1 0.050401 0 0.093664 0.130569 0 1.015322 0
|
| 73 |
+
H H39 1 0.71150110 0.86386054 0.10791055 1 0.016428 0 0.091331 0.126367 0 0.995652 0
|
| 74 |
+
H H40 1 0.60390103 0.89221215 0.75612492 1 0.022489 0 0.091276 0.126614 0 0.995371 0
|
| 75 |
+
H H41 1 0.84689182 0.24395147 0.13604469 1 0.027123 0 0.091687 0.127657 0 0.994224 0
|
| 76 |
+
H H42 1 0.71989556 0.89095903 0.22642779 1 0.055989 0 0.093895 0.132401 0 0.9934 0
|
| 77 |
+
H H43 1 0.49383938 0.77366645 0.66471073 1 0.054217 0 0.093777 0.132511 0 0.993515 0
|
| 78 |
+
H H44 1 0.82821161 0.33538467 0.10892875 1 0.050826 0 0.094155 0.133315 0 0.993787 0
|
| 79 |
+
H H45 1 0.56397907 0.80492502 0.12792002 1 0.058882 0 0.09174 0.132658 0 1.025216 0
|
| 80 |
+
H H46 1 0.43637766 0.87209517 0.67698880 1 0.061302 0 0.091926 0.133362 0 1.025472 0
|
| 81 |
+
H H47 1 0.75867050 0.32312598 0.19514597 1 0.061861 0 0.091631 0.132985 0 1.026532 0
|
| 82 |
+
C C48 1 0.48456981 0.24469545 0.38438918 1 0.380901 0 0.015176 0.06687 0 3.89084 0
|
| 83 |
+
C C49 1 0.09988690 0.61566311 0.86036183 1 0.378389 0 0.014162 0.066549 0 3.891591 0
|
| 84 |
+
C C50 1 0.24007419 0.13976324 0.75538312 1 0.369838 0 0.015439 0.066336 0 3.892064 0
|
| 85 |
+
C C51 1 0.51435178 0.28696632 0.49244236 1 1.572976 0 0.234036 0.597822 0 4.08392 0
|
| 86 |
+
C C52 1 0.02147232 0.50764916 0.79444050 1 1.54474 0 0.232269 0.594463 0 4.088996 0
|
| 87 |
+
C C53 1 0.22756088 0.20565784 0.71322878 1 1.558215 0 0.23256 0.595588 0 4.089295 0
|
| 88 |
+
C C54 1 0.67095600 0.52422535 0.85023473 1 0.376254 0 0.017406 -0.010303 0 3.946355 0
|
| 89 |
+
C C55 1 0.82078262 0.14969484 0.67377024 1 0.422817 0 0.017468 -0.009744 0 3.947159 0
|
| 90 |
+
C C56 1 0.14677868 0.32596131 0.47569930 1 0.385452 0 0.018133 -0.008193 0 3.945494 0
|
| 91 |
+
C C57 1 0.57868080 0.62344086 0.98446796 1 1.39199 0 0.238366 0.50555 0 4.163432 0
|
| 92 |
+
C C58 1 0.59439842 0.01548872 0.63892150 1 1.388268 0 0.237117 0.501749 0 4.16637 0
|
| 93 |
+
C C59 1 0.95540302 0.36105531 0.37644960 1 1.380592 0 0.238089 0.503306 0 4.166238 0
|
| 94 |
+
C C60 1 0.63947556 0.47611603 0.32661720 1 0.40931 0 0.018739 -0.011187 0 3.947503 0
|
| 95 |
+
C C61 1 0.31270443 0.67351023 0.14958686 1 0.377406 0 0.018869 -0.012963 0 3.949447 0
|
| 96 |
+
C C62 1 0.16364978 0.85052107 0.52395097 1 0.39139 0 0.019477 -0.008072 0 3.946083 0
|
| 97 |
+
C C63 1 0.44329694 0.36818656 0.34865279 1 1.409731 0 0.236586 0.499218 0 4.177431 0
|
| 98 |
+
C C64 1 0.09430890 0.65121544 0.01957786 1 1.358171 0 0.236498 0.498894 0 4.179416 0
|
| 99 |
+
C C65 1 0.07531935 0.98052239 0.63179862 1 1.399829 0 0.23584 0.497446 0 4.180663 0
|
| 100 |
+
C C66 1 0.74773866 0.75660645 0.14175265 1 0.380394 0 0.020099 0.079129 0 3.87074 0
|
| 101 |
+
C C67 1 0.60649187 0.85830103 0.61504505 1 0.349801 0 0.020971 0.081588 0 3.867541 0
|
| 102 |
+
C C68 1 0.99081228 0.38500347 0.24315553 1 0.371184 0 0.021373 0.084267 0 3.864689 0
|
| 103 |
+
C C69 1 0.56461199 0.54648533 0.89027689 1 0.023894 0 -0.043626 -0.150723 0 4.06604 0
|
| 104 |
+
C C70 1 0.67440081 0.10963186 0.65600804 1 -0.02529 0 -0.042295 -0.146835 0 4.063798 0
|
| 105 |
+
C C71 1 0.01828594 0.34389393 0.45347058 1 0.023725 0 -0.043913 -0.151292 0 4.066139 0
|
| 106 |
+
C C72 1 0.43610261 0.47588534 0.82042648 1 0.403981 0 0.020896 -0.000857 0 3.951045 0
|
| 107 |
+
C C73 1 0.61569296 0.17946230 0.65526487 1 0.381949 0 0.019241 -0.003303 0 3.950624 0
|
| 108 |
+
C C74 1 0.96040114 0.34480758 0.52410493 1 0.403402 0 0.02099 -0.000653 0 3.948991 0
|
| 109 |
+
C C75 1 0.50545331 0.44840423 0.33609578 1 -0.04296 0 -0.045172 -0.150144 0 4.075945 0
|
| 110 |
+
C C76 1 0.16907083 0.66375122 0.11236588 1 0.028496 0 -0.045293 -0.150069 0 4.075765 0
|
| 111 |
+
C C77 1 0.05731153 0.88770651 0.55160940 1 0.025342 0 -0.045549 -0.151168 0 4.074264 0
|
| 112 |
+
C C78 1 0.44365312 0.51629976 0.33301893 1 0.447447 0 0.019829 -0.001786 0 3.940205 0
|
| 113 |
+
C C79 1 0.11042585 0.66666808 0.18330860 1 0.426642 0 0.020346 0.000881 0 3.939288 0
|
| 114 |
+
C C80 1 0.92764437 0.81667958 0.48370383 1 0.370779 0 0.020518 0.000951 0 3.937672 0
|
| 115 |
+
C C81 1 0.56047386 0.17104238 0.35053574 1 -0.049036 0 -0.234102 -0.400702 0 3.910996 0
|
| 116 |
+
C C82 1 0.20983475 0.64951600 0.82068322 1 -0.03394 0 -0.233067 -0.397538 0 3.910207 0
|
| 117 |
+
C C83 1 0.38968686 0.17950710 0.82899576 1 -0.069905 0 -0.2336 -0.399699 0 3.909444 0
|
| 118 |
+
C C84 1 0.68083159 0.83374119 0.15154049 1 -0.053196 0 -0.245753 -0.408843 0 3.954434 0
|
| 119 |
+
C C85 1 0.52966248 0.84853399 0.68233975 1 -0.06086 0 -0.245829 -0.410261 0 3.9535 0
|
| 120 |
+
C C86 1 0.84651054 0.31774743 0.16616208 1 -0.068332 0 -0.247217 -0.413898 0 3.95411 0
|
| 121 |
+
C C87 1 0.72141026 0.71318469 0.20551489 1 1.578353 0 0.234289 0.587575 0 4.093913 0
|
| 122 |
+
C C88 1 0.51647023 0.79434169 0.50782986 1 1.598723 0 0.232778 0.584506 0 4.091116 0
|
| 123 |
+
C C89 1 0.00803085 0.49220451 0.28657300 1 1.575197 0 0.234015 0.586045 0 4.09238 0
|
| 124 |
+
N N90 1 0.53064358 0.31939882 0.36222260 1 -1.202682 0 -0.416182 -0.378652 0 3.510276 0
|
| 125 |
+
N N91 1 0.16808107 0.63773768 0.95724297 1 -1.193796 0 -0.416045 -0.379881 0 3.509981 0
|
| 126 |
+
N N92 1 0.21141895 0.04291573 0.68060003 1 -1.255917 0 -0.416704 -0.380369 0 3.511286 0
|
| 127 |
+
N N93 1 0.71383506 0.68103017 0.04360366 1 -1.221597 0 -0.415621 -0.386372 0 3.507572 0
|
| 128 |
+
N N94 1 0.67051590 0.95641852 0.63744167 1 -1.208183 0 -0.414134 -0.38306 0 3.504666 0
|
| 129 |
+
N N95 1 0.03275782 0.36244800 0.31873918 1 -1.22949 0 -0.416391 -0.386545 0 3.508188 0
|
| 130 |
+
N N96 1 0.53513164 0.57960673 0.32239791 1 -0.811633 0 -0.278476 -0.205523 0 3.616236 0
|
| 131 |
+
N N97 1 0.21275212 0.67746179 0.25726619 1 -0.801365 0 -0.279045 -0.208242 0 3.620242 0
|
| 132 |
+
N N98 1 0.95585148 0.74274222 0.42044102 1 -0.804506 0 -0.278369 -0.204857 0 3.617439 0
|
| 133 |
+
N N99 1 0.60969762 0.44631850 0.76328787 1 -0.829388 0 -0.281149 -0.191855 0 3.628175 0
|
| 134 |
+
N N100 1 0.84644176 0.23664099 0.68283563 1 -0.79515 0 -0.281731 -0.193841 0 3.631218 0
|
| 135 |
+
N N101 1 0.16340351 0.31697731 0.55362847 1 -0.812963 0 -0.281968 -0.193179 0 3.629047 0
|
| 136 |
+
N N102 1 0.65535283 0.55424100 0.31831864 1 -0.80923 0 -0.282532 -0.190007 0 3.63358 0
|
| 137 |
+
N N103 1 0.33709095 0.68183736 0.23603562 1 -0.810089 0 -0.282406 -0.187683 0 3.63437 0
|
| 138 |
+
N N104 1 0.10145660 0.76405708 0.44585775 1 -0.811743 0 -0.283528 -0.193322 0 3.636668 0
|
| 139 |
+
N N105 1 0.46462140 0.41620708 0.74449158 1 -0.798347 0 -0.279465 -0.207689 0 3.617389 0
|
| 140 |
+
N N106 1 0.72012828 0.25541612 0.67151754 1 -0.81497 0 -0.277938 -0.204627 0 3.616884 0
|
| 141 |
+
N N107 1 0.04853620 0.32849025 0.58379109 1 -0.803296 0 -0.278853 -0.207306 0 3.615481 0
|
| 142 |
+
O O108 1 0.65150229 0.74504197 0.26095444 1 -1.193518 0 -0.309086 -0.514539 0 2.360235 0
|
| 143 |
+
O O109 1 0.39110436 0.73882021 0.48420013 1 -1.198398 0 -0.308908 -0.51423 0 2.358677 0
|
| 144 |
+
O O110 1 0.90634417 0.51586456 0.25467619 1 -1.191783 0 -0.309876 -0.515912 0 2.359182 0
|
| 145 |
+
O O111 1 0.77946301 0.65007598 0.19978780 1 -1.173471 0 -0.317707 -0.529527 0 2.362847 0
|
| 146 |
+
O O112 1 0.58024272 0.80010722 0.45047281 1 -1.181637 0 -0.31635 -0.527169 0 2.35989 0
|
| 147 |
+
O O113 1 0.12919429 0.54953508 0.34976178 1 -1.187787 0 -0.317155 -0.528021 0 2.362486 0
|
| 148 |
+
O O114 1 0.63608638 0.35027081 0.54744529 1 -1.181231 0 -0.311646 -0.515359 0 2.338699 0
|
| 149 |
+
O O115 1 0.08816696 0.45259015 0.80265147 1 -1.176689 0 -0.311057 -0.51422 0 2.339458 0
|
| 150 |
+
O O116 1 0.28613705 0.19744340 0.65002307 1 -1.168683 0 -0.311234 -0.515106 0 2.340942 0
|
| 151 |
+
O O117 1 0.41756157 0.25342673 0.51877815 1 -1.204685 0 -0.321191 -0.54173 0 2.34951 0
|
| 152 |
+
O O118 1 0.89839626 0.48142835 0.73455633 1 -1.197233 0 -0.319984 -0.539481 0 2.352428 0
|
| 153 |
+
O O119 1 0.16414981 0.26545581 0.74670029 1 -1.199907 0 -0.319778 -0.539829 0 2.351452 0
|
| 154 |
+
O O120 1 0.31604501 0.34537811 0.34678908 1 -1.188144 0 -0.313139 -0.530098 0 2.176702 0
|
| 155 |
+
O O121 1 0.96886363 0.65299101 0.99855528 1 -1.188332 0 -0.312768 -0.52959 0 2.178347 0
|
| 156 |
+
O O122 1 0.97085572 0.00147996 0.65454669 1 -1.182992 0 -0.311959 -0.52877 0 2.17956 0
|
| 157 |
+
O O123 1 0.47019942 0.63400528 0.00769448 1 -1.180231 0 -0.309187 -0.523897 0 2.173217 0
|
| 158 |
+
O O124 1 0.46272997 0.99228400 0.62638179 1 -1.170373 0 -0.308871 -0.522943 0 2.17677 0
|
| 159 |
+
O O125 1 0.83638346 0.37378427 0.36595665 1 -1.181051 0 -0.307968 -0.521444 0 2.174235 0
|
qmof_database/relaxed_structures/qmof-67f79ac.cif
ADDED
|
@@ -0,0 +1,95 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_AlH7C15ClO7
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.56952800
|
| 5 |
+
_cell_length_b 11.14336768
|
| 6 |
+
_cell_length_c 17.58050683
|
| 7 |
+
_cell_angle_alpha 83.96441158
|
| 8 |
+
_cell_angle_beta 81.74661822
|
| 9 |
+
_cell_angle_gamma 72.53254088
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural AlH7C15ClO7
|
| 12 |
+
_chemical_formula_sum 'Al2 H14 C30 Cl2 O14'
|
| 13 |
+
_cell_volume 1212.32008255
|
| 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 0.48500074 0.49293316 0.50440251 1 2.501248 0 0.394077 1.632594 0 2.592682 0
|
| 35 |
+
Al Al1 1 0.98554813 0.49595343 0.50018504 1 2.499155 0 0.392342 1.626758 0 2.590505 0
|
| 36 |
+
H H2 1 0.29023078 0.34126696 0.54271425 1 0.610043 0 0.354362 0.431658 0 0.854166 0
|
| 37 |
+
H H3 1 0.73332232 0.55342405 0.40808742 1 0.611605 0 0.347774 0.418927 0 0.877304 0
|
| 38 |
+
H H4 1 0.57356782 0.60523033 0.27656372 1 0.076301 0 0.107705 0.112021 0 1.000313 0
|
| 39 |
+
H H5 1 0.65884841 0.61416347 0.13401913 1 0.081462 0 0.11119 0.118411 0 0.987165 0
|
| 40 |
+
H H6 1 0.08106918 0.42980022 0.25911527 1 0.107451 0 0.112485 0.127413 0 0.993594 0
|
| 41 |
+
H H7 1 0.90120268 0.59604065 0.72863706 1 0.100117 0 0.114355 0.133942 0 0.987076 0
|
| 42 |
+
H H8 1 0.39832714 0.41933528 0.73585870 1 0.122741 0 0.113687 0.123032 0 0.986186 0
|
| 43 |
+
H H9 1 0.33433134 0.42678339 0.87945193 1 0.103683 0 0.107775 0.115008 0 0.994359 0
|
| 44 |
+
H H10 1 0.19685225 0.23329991 0.39171489 1 0.116545 0 0.112611 0.125275 0 1.015632 0
|
| 45 |
+
H H11 1 0.47055217 0.76570923 0.42592990 1 0.1101 0 0.112746 0.117194 0 1.052211 0
|
| 46 |
+
H H12 1 0.75467355 0.87206124 0.55878688 1 0.069683 0 0.115002 0.122015 0 0.977238 0
|
| 47 |
+
H H13 1 0.63332900 0.10764201 0.55292017 1 0.100265 0 0.112463 0.114175 0 0.982615 0
|
| 48 |
+
H H14 1 0.38149934 0.14553521 0.22908779 1 0.629463 0 0.346237 0.382991 0 0.852636 0
|
| 49 |
+
H H15 1 0.83875055 0.74969411 0.40498787 1 0.644078 0 0.318161 0.360039 0 0.943965 0
|
| 50 |
+
C C16 1 0.84647523 0.26701204 0.49282678 1 1.607562 0 0.273187 0.654775 0 4.077449 0
|
| 51 |
+
C C17 1 0.69177675 0.50090384 0.63909135 1 1.553741 0 0.269797 0.638819 0 4.09879 0
|
| 52 |
+
C C18 1 0.13240834 0.72148110 0.50588099 1 1.542149 0 0.274719 0.645759 0 4.075568 0
|
| 53 |
+
C C19 1 0.28006427 0.50594415 0.36181010 1 1.519036 0 0.268096 0.645851 0 4.080437 0
|
| 54 |
+
C C20 1 0.32390136 0.51558739 0.27668558 1 0.047706 0 -0.010523 -0.0242 0 3.968439 0
|
| 55 |
+
C C21 1 0.48623804 0.56799380 0.24130085 1 -0.003445 0 -0.07732 -0.081322 0 3.96271 0
|
| 56 |
+
C C22 1 0.53374424 0.57330307 0.16197193 1 0.025894 0 -0.070786 -0.098798 0 3.92954 0
|
| 57 |
+
C C23 1 0.42351939 0.52377135 0.11556648 1 0.121021 0 0.006517 0.089441 0 4.074599 0
|
| 58 |
+
C C24 1 0.25840040 0.47261098 0.15226316 1 0.08829 0 0.025831 0.114519 0 3.98814 0
|
| 59 |
+
C C25 1 0.20743254 0.47002175 0.23175254 1 0.038734 0 -0.081811 -0.149164 0 3.963929 0
|
| 60 |
+
C C26 1 0.47963456 0.52444027 0.03517294 1 -0.110571 0 -0.034486 -0.074859 0 4.112224 0
|
| 61 |
+
C C27 1 0.53122612 0.52412341 0.96566981 1 -0.206965 0 -0.040611 -0.089644 0 4.121555 0
|
| 62 |
+
C C28 1 0.57624694 0.51892182 0.88509659 1 0.072434 0 0.002457 0.087698 0 4.082363 0
|
| 63 |
+
C C29 1 0.73638847 0.56730954 0.84126832 1 0.069074 0 0.021473 0.106882 0 4.002835 0
|
| 64 |
+
C C30 1 0.77632068 0.55994324 0.76178402 1 0.050632 0 -0.084499 -0.159321 0 3.959488 0
|
| 65 |
+
C C31 1 0.65319579 0.50696721 0.72406219 1 0.026662 0 -0.01335 -0.032019 0 3.991109 0
|
| 66 |
+
C C32 1 0.49256823 0.45965219 0.76634875 1 -0.077228 0 -0.082282 -0.09625 0 3.98804 0
|
| 67 |
+
C C33 1 0.45679891 0.46416340 0.84567293 1 -0.008862 0 -0.076466 -0.105877 0 3.947649 0
|
| 68 |
+
C C34 1 0.92485370 0.12726355 0.48864006 1 -0.03722 0 0.003091 -0.062664 0 3.910268 0
|
| 69 |
+
C C35 1 0.13078664 0.06495616 0.45000741 1 -0.020158 0 0.010098 0.074807 0 3.933168 0
|
| 70 |
+
C C36 1 0.79226286 0.05800398 0.52593038 1 0.082938 0 -0.072943 -0.078269 0 3.979032 0
|
| 71 |
+
C C37 1 0.25591864 0.13096837 0.39936713 1 0.027851 0 -0.077504 -0.139304 0 3.9143 0
|
| 72 |
+
C C38 1 0.44662001 0.06767205 0.35825045 1 -0.047419 0 -0.00769 -0.063682 0 3.997752 0
|
| 73 |
+
C C39 1 0.06664485 0.86197061 0.49891524 1 -0.04457 0 -0.00397 -0.07793 0 3.939002 0
|
| 74 |
+
C C40 1 0.86118730 0.92568902 0.52997047 1 -0.041872 0 -0.077955 -0.096809 0 3.994752 0
|
| 75 |
+
C C41 1 0.20640999 0.92974276 0.45775249 1 -0.001822 0 0.006336 0.068394 0 3.940195 0
|
| 76 |
+
C C42 1 0.41034262 0.86793891 0.41892484 1 -0.011097 0 -0.079197 -0.138704 0 3.926323 0
|
| 77 |
+
C C43 1 0.52794358 0.93420111 0.36968087 1 -0.035742 0 -0.014761 -0.074319 0 4.020116 0
|
| 78 |
+
C C44 1 0.57069142 0.14170371 0.30378505 1 1.556997 0 0.23592 0.589805 0 4.119781 0
|
| 79 |
+
C C45 1 0.72201950 0.86620914 0.31856964 1 1.542657 0 0.228315 0.574387 0 4.128977 0
|
| 80 |
+
Cl Cl46 1 0.12112381 0.40981528 0.09799798 1 -0.204017 0 0.002634 -0.072519 0 1.483788 0
|
| 81 |
+
Cl Cl47 1 0.88343526 0.63633044 0.88730238 1 -0.192457 0 -0.000964 -0.07447 0 1.483471 0
|
| 82 |
+
O O48 1 0.64837241 0.32041034 0.48713801 1 -1.262134 0 -0.232712 -0.591521 0 2.341582 0
|
| 83 |
+
O O49 1 0.85993049 0.52465295 0.60358089 1 -1.264165 0 -0.233013 -0.57569 0 2.332362 0
|
| 84 |
+
O O50 1 0.99485388 0.66924756 0.49081650 1 -1.253834 0 -0.227059 -0.591625 0 2.378827 0
|
| 85 |
+
O O51 1 0.41864809 0.52536291 0.39937983 1 -1.2761 0 -0.241646 -0.617013 0 2.386402 0
|
| 86 |
+
O O52 1 0.31698336 0.66289630 0.52493761 1 -1.251277 0 -0.224441 -0.557631 0 2.326778 0
|
| 87 |
+
O O53 1 0.10920783 0.47932862 0.39299031 1 -1.264581 0 -0.244395 -0.605305 0 2.341246 0
|
| 88 |
+
O O54 1 0.98225690 0.32187039 0.50551796 1 -1.259921 0 -0.236559 -0.609307 0 2.354432 0
|
| 89 |
+
O O55 1 0.55393850 0.47083700 0.60667990 1 -1.268214 0 -0.234975 -0.594679 0 2.357895 0
|
| 90 |
+
O O56 1 0.25134365 0.43247988 0.53531075 1 -1.411578 0 -0.4471 -0.983238 0 2.200911 0
|
| 91 |
+
O O57 1 0.71919457 0.55225133 0.46400803 1 -1.415846 0 -0.450791 -0.98754 0 2.215472 0
|
| 92 |
+
O O58 1 0.49200249 0.18482515 0.23561494 1 -1.109391 0 -0.324226 -0.467693 0 2.246897 0
|
| 93 |
+
O O59 1 0.72460737 0.16850613 0.32029870 1 -1.110265 0 -0.278742 -0.450257 0 2.060112 0
|
| 94 |
+
O O60 1 0.85818370 0.76051476 0.34808421 1 -1.156286 0 -0.337155 -0.47984 0 2.292404 0
|
| 95 |
+
O O61 1 0.75269034 0.90137014 0.25088394 1 -1.110282 0 -0.281514 -0.451125 0 2.046057 0
|
qmof_database/relaxed_structures/qmof-69fd34d.cif
ADDED
|
@@ -0,0 +1,89 @@
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|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Al2H17C26O10F
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.24083130
|
| 5 |
+
_cell_length_b 11.09215264
|
| 6 |
+
_cell_length_c 15.00722286
|
| 7 |
+
_cell_angle_alpha 81.72580912
|
| 8 |
+
_cell_angle_beta 77.65969177
|
| 9 |
+
_cell_angle_gamma 71.58883525
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Al2H17C26O10F
|
| 12 |
+
_chemical_formula_sum 'Al2 H17 C26 O10 F1'
|
| 13 |
+
_cell_volume 1113.40514399
|
| 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_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 0.50508397 0.48550749 0.49958120 1 2.511486 0 0.424192 1.643461 0 2.505235 0
|
| 35 |
+
Al Al1 1 0.00522688 0.48466421 0.50110696 1 2.511913 0 0.424685 1.646084 0 2.510653 0
|
| 36 |
+
H H2 1 0.21390556 0.63107842 0.43120042 1 0.611279 0 0.327326 0.40485 0 0.891486 0
|
| 37 |
+
H H3 1 0.75509664 0.38428430 0.60463234 1 0.594198 0 0.326793 0.401994 0 0.892979 0
|
| 38 |
+
H H4 1 0.14505995 0.09688703 0.51939788 1 0.107548 0 0.11185 0.119973 0 0.995623 0
|
| 39 |
+
H H5 1 0.74357112 0.11461756 0.47514552 1 0.121337 0 0.120254 0.149711 0 0.981748 0
|
| 40 |
+
H H6 1 0.27387871 0.85854046 0.52017321 1 0.117112 0 0.111214 0.118146 0 1.002117 0
|
| 41 |
+
H H7 1 0.80984176 0.56885495 0.75870614 1 0.080043 0 0.105765 0.117519 0 1.000468 0
|
| 42 |
+
H H8 1 0.42441709 0.45549630 0.78237018 1 0.063425 0 0.104041 0.112357 0 1.007008 0
|
| 43 |
+
H H9 1 0.13808324 0.54883629 0.23736362 1 0.093969 0 0.109224 0.122274 0 1.00053 0
|
| 44 |
+
H H10 1 0.62716752 0.43975764 0.22093539 1 0.083892 0 0.107673 0.119882 0 0.997578 0
|
| 45 |
+
H H11 1 0.60613592 0.65781228 0.98564687 1 0.0622 0 0.098765 0.101556 0 0.970084 0
|
| 46 |
+
H H12 1 0.56611831 0.57016645 0.90569116 1 0.041726 0 0.099384 0.103854 0 1.012647 0
|
| 47 |
+
H H13 1 0.32361171 0.36777568 0.01823363 1 0.025011 0 0.100642 0.103857 0 0.958179 0
|
| 48 |
+
H H14 1 0.49926483 0.42959023 0.94386847 1 0.027341 0 0.098377 0.102028 0 1.050166 0
|
| 49 |
+
H H15 1 0.25353135 0.65636833 0.00410459 1 0.031024 0 0.098696 0.101313 0 0.970871 0
|
| 50 |
+
H H16 1 0.37862606 0.55906832 0.08994002 1 0.0422 0 0.100127 0.104299 0 1.012374 0
|
| 51 |
+
H H17 1 0.80663640 0.37001515 0.98926575 1 0.028594 0 0.099442 0.103069 0 0.960308 0
|
| 52 |
+
H H18 1 0.57621617 0.42325631 0.05985271 1 0.039034 0 0.099359 0.104244 0 1.048866 0
|
| 53 |
+
C C19 1 0.82716693 0.48544371 0.34039712 1 1.54762 0 0.270998 0.654804 0 4.061072 0
|
| 54 |
+
C C20 1 0.64761033 0.70966233 0.50052321 1 1.587134 0 0.272977 0.67392 0 4.064385 0
|
| 55 |
+
C C21 1 0.17838801 0.49975314 0.66045654 1 1.571541 0 0.268504 0.654544 0 4.059177 0
|
| 56 |
+
C C22 1 0.36363245 0.26230333 0.49791689 1 1.566869 0 0.275237 0.652984 0 4.063663 0
|
| 57 |
+
C C23 1 0.57897357 0.85192176 0.49910964 1 0.065517 0 -0.019627 -0.1572 0 3.946573 0
|
| 58 |
+
C C24 1 0.43600452 0.12010659 0.49763354 1 0.0217 0 -0.006162 -0.004241 0 3.97423 0
|
| 59 |
+
C C25 1 0.70789454 0.92737115 0.48623217 1 0.433693 0 0.109927 0.286135 0 4.028915 0
|
| 60 |
+
C C26 1 0.30314754 0.04804842 0.51008837 1 0.018892 0 -0.085017 -0.113277 0 3.979018 0
|
| 61 |
+
C C27 1 0.63958832 0.05914313 0.48545423 1 -0.017758 0 -0.090359 -0.228525 0 3.970241 0
|
| 62 |
+
C C28 1 0.37480744 0.91614347 0.51068308 1 -0.061558 0 -0.075129 -0.064677 0 3.971434 0
|
| 63 |
+
C C29 1 0.66682394 0.56899407 0.95070724 1 -0.048235 0 -0.155988 -0.199378 0 3.939775 0
|
| 64 |
+
C C30 1 0.34608340 0.45521933 0.97792954 1 0.009761 0 -0.162921 -0.212634 0 3.974914 0
|
| 65 |
+
C C31 1 0.27711244 0.56336724 0.04452020 1 -0.014976 0 -0.157002 -0.200448 0 3.94234 0
|
| 66 |
+
C C32 1 0.70313100 0.45311197 0.02426095 1 0.000159 0 -0.163141 -0.214252 0 3.973639 0
|
| 67 |
+
C C33 1 0.92124015 0.55235655 0.80140482 1 -0.104449 0 -0.086414 -0.159784 0 3.955799 0
|
| 68 |
+
C C34 1 0.86758395 0.55977379 0.89557242 1 -0.028227 0 -0.011153 0.080015 0 4.005707 0
|
| 69 |
+
C C35 1 0.26915646 0.48747968 0.81467016 1 0.002306 0 -0.090047 -0.163986 0 3.966815 0
|
| 70 |
+
C C36 1 0.21375971 0.49427898 0.90898070 1 -0.055251 0 -0.011014 0.081672 0 4.017936 0
|
| 71 |
+
C C37 1 0.04156735 0.53579637 0.19519510 1 0.003693 0 -0.087835 -0.163174 0 3.95364 0
|
| 72 |
+
C C38 1 0.08699620 0.54946485 0.10018560 1 -0.04036 0 -0.009528 0.083744 0 4.009237 0
|
| 73 |
+
C C39 1 0.75292616 0.47289054 0.18614408 1 -0.059191 0 -0.086177 -0.162472 0 3.957697 0
|
| 74 |
+
C C40 1 0.80106361 0.48583264 0.09106239 1 -0.005001 0 -0.010081 0.082997 0 4.019628 0
|
| 75 |
+
C C41 1 0.12231291 0.51686552 0.76046095 1 0.054006 0 -0.020111 -0.038746 0 4.008155 0
|
| 76 |
+
C C42 1 0.01429238 0.53397712 0.94864450 1 -0.01552 0 -0.007717 -0.01541 0 3.977317 0
|
| 77 |
+
C C43 1 0.87248803 0.49963660 0.23845524 1 -0.047589 0 -0.01841 -0.039076 0 4.009812 0
|
| 78 |
+
C C44 1 0.96211392 0.52894853 0.04863131 1 -0.022273 0 -0.010599 -0.024054 0 3.987386 0
|
| 79 |
+
O O45 1 0.65444770 0.47860293 0.37785282 1 -1.251399 0 -0.236232 -0.593695 0 2.323265 0
|
| 80 |
+
O O46 1 0.82994117 0.65532634 0.50327833 1 -1.253356 0 -0.236633 -0.601561 0 2.368114 0
|
| 81 |
+
O O47 1 0.04120744 0.49151384 0.62225528 1 -1.268209 0 -0.240069 -0.60916 0 2.347374 0
|
| 82 |
+
O O48 1 0.49443682 0.31682187 0.49791503 1 -1.253612 0 -0.229277 -0.587417 0 2.354064 0
|
| 83 |
+
O O49 1 0.35757265 0.49207144 0.62301398 1 -1.268784 0 -0.24036 -0.606967 0 2.327309 0
|
| 84 |
+
O O50 1 0.17912744 0.31458455 0.49896762 1 -1.260013 0 -0.228747 -0.584681 0 2.330819 0
|
| 85 |
+
O O51 1 0.96676860 0.48270744 0.38099144 1 -1.263889 0 -0.235153 -0.597871 0 2.359473 0
|
| 86 |
+
O O52 1 0.51501924 0.65692014 0.49864393 1 -1.262013 0 -0.237064 -0.60218 0 2.328276 0
|
| 87 |
+
O O53 1 0.24577808 0.54372893 0.45826479 1 -1.42114 0 -0.459963 -0.971894 0 2.026143 0
|
| 88 |
+
O O54 1 0.76289336 0.42726327 0.54350206 1 -1.408563 0 -0.460656 -0.972113 0 2.029185 0
|
| 89 |
+
F F55 1 0.90783667 0.87446182 0.47258202 1 -0.644859 0 -0.09687 -0.142416 0 1.354727 0
|
qmof_database/relaxed_structures/qmof-763d52f.cif
ADDED
|
@@ -0,0 +1,141 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH16C22(NO)4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.24539090
|
| 5 |
+
_cell_length_b 10.36498121
|
| 6 |
+
_cell_length_c 13.03099969
|
| 7 |
+
_cell_angle_alpha 101.04718918
|
| 8 |
+
_cell_angle_beta 101.02253761
|
| 9 |
+
_cell_angle_gamma 114.04199343
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH16C22(NO)4
|
| 12 |
+
_chemical_formula_sum 'Zn2 H32 C44 N8 O8'
|
| 13 |
+
_cell_volume 1067.57711152
|
| 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 0.24652734 0.15220385 0.22140965 1 0 0.959964 0 1.911617 0 0 0.768917 0 2.371365 0 0 0.816474 0 2.320095 0 0 0.680876 0.733778 0 2.408082 0
|
| 49 |
+
Zn Zn1 1 0.75347699 0.84779729 0.77860099 1 0 0.95992 0 1.911723 0 0 0.768902 0 2.37148 0 0 0.816454 0 2.320208 0 0 0.680859 0.733753 0 2.408194 0
|
| 50 |
+
H H2 1 0.80744063 0.22336811 0.05156574 1 0 0.113413 0 0.934225 0 0 0.122315 0 0.996608 0 0 0.126399 0 0.993688 0 0 0.107403 0.119244 0 0.998946 0
|
| 51 |
+
H H3 1 0.19255439 0.77661808 0.94842318 1 0 0.113405 0 0.934337 0 0 0.122338 0 0.996687 0 0 0.126425 0 0.993764 0 0 0.107399 0.119267 0 0.999025 0
|
| 52 |
+
H H4 1 0.73881830 0.31877144 0.74512101 1 0 0.105644 0 0.949805 0 0 0.112326 0 1.015416 0 0 0.117513 0 1.010135 0 0 0.103364 0.10855 0 1.019344 0
|
| 53 |
+
H H5 1 0.26118155 0.68123038 0.25487537 1 0 0.105611 0 0.949708 0 0 0.11228 0 1.015348 0 0 0.117497 0 1.010035 0 0 0.103354 0.108504 0 1.019276 0
|
| 54 |
+
H H6 1 0.83070307 0.64604672 0.04073496 1 0 0.098892 0 0.959959 0 0 0.105733 0 1.029357 0 0 0.109094 0 1.027459 0 0 0.100293 0.10325 0 1.03082 0
|
| 55 |
+
H H7 1 0.16928678 0.35393749 0.95926149 1 0 0.098879 0 0.959872 0 0 0.105727 0 1.029271 0 0 0.109091 0 1.027372 0 0 0.100291 0.103242 0 1.030739 0
|
| 56 |
+
H H8 1 0.98624308 0.49726160 0.22125524 1 0 0.104647 0 0.954305 0 0 0.117836 0 1.017458 0 0 0.119697 0 1.01596 0 0 0.118095 0.116416 0 1.018558 0
|
| 57 |
+
H H9 1 0.01375947 0.50273251 0.77874111 1 0 0.104635 0 0.954411 0 0 0.117848 0 1.017519 0 0 0.119712 0 1.016016 0 0 0.118108 0.11643 0 1.018616 0
|
| 58 |
+
H H10 1 0.87955752 0.60488655 0.21019831 1 0 0.077264 0 0.922985 0 0 0.094524 0 0.981396 0 0 0.095601 0 0.980114 0 0 0.109264 0.093575 0 0.982524 0
|
| 59 |
+
H H11 1 0.12043699 0.39510295 0.78979102 1 0 0.077351 0 0.92299 0 0 0.094542 0 0.981466 0 0 0.095613 0 0.980186 0 0 0.109248 0.093593 0 0.982592 0
|
| 60 |
+
H H12 1 0.52185618 0.40354198 0.15160511 1 0 0.099004 0 0.939184 0 0 0.10872 0 1.001312 0 0 0.111334 0 0.998596 0 0 0.135555 0.106876 0 1.00301 0
|
| 61 |
+
H H13 1 0.47814185 0.59646008 0.84839953 1 0 0.099001 0 0.939172 0 0 0.108711 0 1.001308 0 0 0.111325 0 0.998591 0 0 0.135545 0.106867 0 1.003006 0
|
| 62 |
+
H H14 1 0.59537951 0.15195642 0.35485420 1 0 0.109828 0 0.951261 0 0 0.120933 0 1.007168 0 0 0.123564 0 1.005922 0 0 0.119181 0.118974 0 1.008245 0
|
| 63 |
+
H H15 1 0.40463677 0.84805341 0.64515224 1 0 0.10981 0 0.951345 0 0 0.120954 0 1.007208 0 0 0.123584 0 1.005961 0 0 0.119225 0.118994 0 1.008286 0
|
| 64 |
+
H H16 1 0.90013487 0.32310197 0.32045255 1 0 0.127573 0 0.956047 0 0 0.135883 0 1.016766 0 0 0.138821 0 1.015443 0 0 0.123673 0.133651 0 1.018009 0
|
| 65 |
+
H H17 1 0.09987993 0.67690323 0.67954613 1 0 0.127555 0 0.956052 0 0 0.13589 0 1.016737 0 0 0.138832 0 1.015416 0 0 0.123681 0.133658 0 1.01798 0
|
| 66 |
+
H H18 1 0.89670103 0.93759839 0.04521387 1 0 0.103382 0 0.930932 0 0 0.109551 0 0.996528 0 0 0.112932 0 0.992788 0 0 0.124043 0.106854 0 0.999767 0
|
| 67 |
+
H H19 1 0.10330528 0.06239823 0.95479251 1 0 0.103361 0 0.930907 0 0 0.109544 0 0.996482 0 0 0.112926 0 0.992741 0 0 0.124024 0.106844 0 0.999726 0
|
| 68 |
+
H H20 1 0.60011400 0.81314389 0.04350950 1 0 0.110307 0 0.941898 0 0 0.119313 0 1.001581 0 0 0.122276 0 1.001339 0 0 0.110267 0.117129 0 1.00197 0
|
| 69 |
+
H H21 1 0.39989596 0.18685809 0.95649197 1 0 0.110339 0 0.941884 0 0 0.119352 0 1.001557 0 0 0.122317 0 1.001313 0 0 0.110287 0.117171 0 1.001944 0
|
| 70 |
+
H H22 1 0.53672515 0.84765214 0.22371186 1 0 0.096913 0 0.974987 0 0 0.106887 0 1.035649 0 0 0.108726 0 1.035398 0 0 0.105825 0.105499 0 1.035802 0
|
| 71 |
+
H H23 1 0.46327756 0.15234647 0.77628747 1 0 0.096907 0 0.974922 0 0 0.106866 0 1.035594 0 0 0.108712 0 1.035338 0 0 0.105808 0.105471 0 1.035765 0
|
| 72 |
+
H H24 1 0.76758734 0.00626560 0.39453200 1 0 0.106358 0 0.943335 0 0 0.120971 0 0.994113 0 0 0.123884 0 0.993665 0 0 0.111687 0.118837 0 0.994691 0
|
| 73 |
+
H H25 1 0.23241281 0.99374299 0.60547001 1 0 0.106354 0 0.943359 0 0 0.120969 0 0.994125 0 0 0.123884 0 0.993673 0 0 0.111672 0.118833 0 0.994706 0
|
| 74 |
+
H H26 1 0.96853612 0.15863137 0.52743784 1 0 0.111954 0 0.939426 0 0 0.126046 0 0.990495 0 0 0.129477 0 0.989322 0 0 0.113575 0.123576 0 0.991508 0
|
| 75 |
+
H H27 1 0.03146009 0.84138482 0.47256096 1 0 0.112039 0 0.939394 0 0 0.12616 0 0.990427 0 0 0.129591 0 0.989253 0 0 0.113586 0.123691 0 0.991442 0
|
| 76 |
+
H H28 1 0.22492372 0.32343504 0.68152822 1 0 0.082592 0 0.967051 0 0 0.09424 0 1.027166 0 0 0.096444 0 1.025811 0 0 0.104978 0.092605 0 1.028225 0
|
| 77 |
+
H H29 1 0.77506807 0.67658113 0.31847005 1 0 0.082636 0 0.967005 0 0 0.094262 0 1.027143 0 0 0.096468 0 1.025792 0 0 0.104999 0.092638 0 1.028188 0
|
| 78 |
+
H H30 1 0.50258847 0.41949856 0.64322504 1 0 0.117461 0 0.95825 0 0 0.12493 0 1.02002 0 0 0.12772 0 1.020108 0 0 0.110259 0.12294 0 1.02 0
|
| 79 |
+
H H31 1 0.49741424 0.58051904 0.35678396 1 0 0.117372 0 0.958409 0 0 0.124903 0 1.020135 0 0 0.127692 0 1.020224 0 0 0.110242 0.122914 0 1.020116 0
|
| 80 |
+
H H32 1 0.50429424 0.34147217 0.45069950 1 0 0.077497 0 0.954102 0 0 0.084662 0 1.018786 0 0 0.086879 0 1.017755 0 0 0.117444 0.083008 0 1.019663 0
|
| 81 |
+
H H33 1 0.49570939 0.65853655 0.54930679 1 0 0.077409 0 0.954175 0 0 0.08459 0 1.018838 0 0 0.086806 0 1.017806 0 0 0.117403 0.082938 0 1.019718 0
|
| 82 |
+
C C34 1 0.82028736 0.43973261 0.06019689 1 0 0.054139 0 3.772465 0 0 0.077222 0 4.01832 0 0 0.073831 0 4.043971 0 0 -0.015991 0.079236 0 4.000718 0
|
| 83 |
+
C C35 1 0.17970976 0.56025060 0.93980260 1 0 0.054249 0 3.772836 0 0 0.07729 0 4.018755 0 0 0.0739 0 4.044407 0 0 -0.015889 0.079304 0 4.001149 0
|
| 84 |
+
C C36 1 0.79753743 0.29915351 0.00620440 1 0 -0.093399 0 3.668512 0 0 -0.12965 0 3.919524 0 0 -0.127292 0 3.936359 0 0 -0.079024 -0.130495 0 3.907886 0
|
| 85 |
+
C C37 1 0.20246714 0.70084269 0.99378789 1 0 -0.093436 0 3.668387 0 0 -0.129757 0 3.919448 0 0 -0.127401 0 3.936278 0 0 -0.079034 -0.1306 0 3.907816 0
|
| 86 |
+
C C38 1 0.76665486 0.25499743 0.89262351 1 0 -0.061709 0 3.765126 0 0 -0.034291 0 3.996718 0 0 -0.042996 0 4.019787 0 0 -0.021037 -0.028903 0 3.98166 0
|
| 87 |
+
C C39 1 0.23334604 0.74499560 0.10737326 1 0 -0.061652 0 3.765295 0 0 -0.034157 0 3.996785 0 0 -0.042861 0 4.019866 0 0 -0.021001 -0.02878 0 3.981742 0
|
| 88 |
+
C C40 1 0.75897343 0.35239583 0.83328081 1 0 -0.094847 0 3.742023 0 0 -0.128431 0 3.988329 0 0 -0.126697 0 4.006928 0 0 -0.083409 -0.129306 0 3.976268 0
|
| 89 |
+
C C41 1 0.24102332 0.64759371 0.16670956 1 0 -0.094644 0 3.741999 0 0 -0.128236 0 3.988251 0 0 -0.126532 0 4.006838 0 0 -0.083299 -0.12911 0 3.976194 0
|
| 90 |
+
C C42 1 0.78211717 0.49293387 0.88617257 1 0 -0.071404 0 3.788036 0 0 -0.045841 0 4.020516 0 0 -0.054846 0 4.045162 0 0 -0.026182 -0.040192 0 4.004243 0
|
| 91 |
+
C C43 1 0.21787194 0.50704912 0.11381977 1 0 -0.071531 0 3.788034 0 0 -0.045946 0 4.020506 0 0 -0.054941 0 4.045142 0 0 -0.02623 -0.040297 0 4.004235 0
|
| 92 |
+
C C44 1 0.81024870 0.53510892 0.99983316 1 0 -0.113068 0 3.71728 0 0 -0.145733 0 3.963261 0 0 -0.144947 0 3.983557 0 0 -0.085428 -0.145565 0 3.949264 0
|
| 93 |
+
C C45 1 0.18975147 0.46488070 0.00015995 1 0 -0.113 0 3.717341 0 0 -0.145673 0 3.96335 0 0 -0.144893 0 3.983646 0 0 -0.085458 -0.145502 0 3.949349 0
|
| 94 |
+
C C46 1 0.79025736 0.60134301 0.82236348 1 0 0.626003 0 3.943998 0 0 0.579191 0 4.240496 0 0 0.61262 0 4.233536 0 0 0.193973 0.55639 0 4.244357 0
|
| 95 |
+
C C47 1 0.20973934 0.39864795 0.17763785 1 0 0.625929 0 3.94386 0 0 0.57911 0 4.240365 0 0 0.612537 0 4.233403 0 0 0.193931 0.556308 0 4.244225 0
|
| 96 |
+
C C48 1 0.75104416 0.10802787 0.83332915 1 0 0.616174 0 3.949948 0 0 0.572109 0 4.238752 0 0 0.605244 0 4.233459 0 0 0.185602 0.549551 0 4.241373 0
|
| 97 |
+
C C49 1 0.24896258 0.89196613 0.16666309 1 0 0.615856 0 3.950402 0 0 0.571784 0 4.239209 0 0 0.604915 0 4.233927 0 0 0.185427 0.549233 0 4.241828 0
|
| 98 |
+
C C50 1 0.86645063 0.49241130 0.18346838 1 0 -0.047252 0 3.653792 0 0 -0.115854 0 3.903617 0 0 -0.111351 0 3.913762 0 0 -0.046946 -0.118643 0 3.896751 0
|
| 99 |
+
C C51 1 0.13354540 0.50758067 0.81652994 1 0 -0.047374 0 3.654096 0 0 -0.115894 0 3.903853 0 0 -0.111385 0 3.913991 0 0 -0.04692 -0.11868 0 3.896985 0
|
| 100 |
+
C C52 1 0.58275919 0.35969017 0.20437038 1 0 0.147924 0 3.663251 0 0 0.08711 0 3.930103 0 0 0.099709 0 3.943473 0 0 0.135171 0.079043 0 3.9206 0
|
| 101 |
+
C C53 1 0.41723974 0.64030958 0.79563020 1 0 0.147853 0 3.663472 0 0 0.087088 0 3.930324 0 0 0.09969 0 3.943693 0 0 0.135195 0.079018 0 3.920817 0
|
| 102 |
+
C C54 1 0.62769374 0.23226604 0.31003557 1 0 -0.008901 0 3.764065 0 0 -0.043256 0 4.031232 0 0 -0.042433 0 4.051966 0 0 -0.005786 -0.043885 0 4.017588 0
|
| 103 |
+
C C55 1 0.37231755 0.76774267 0.68997011 1 0 -0.008999 0 3.764154 0 0 -0.043371 0 4.031354 0 0 -0.042543 0 4.052083 0 0 -0.005919 -0.044002 0 4.017706 0
|
| 104 |
+
C C56 1 0.77692673 0.31411704 0.29381909 1 0 -0.070939 0 3.672294 0 0 -0.110158 0 3.927723 0 0 -0.108719 0 3.947141 0 0 -0.000932 -0.11146 0 3.915316 0
|
| 105 |
+
C C57 1 0.22308840 0.68589714 0.70618555 1 0 -0.0709 0 3.672257 0 0 -0.110121 0 3.927667 0 0 -0.108691 0 3.947092 0 0 -0.000896 -0.111422 0 3.91526 0
|
| 106 |
+
C C58 1 0.86309617 0.95149299 0.12075480 1 0 0.155786 0 3.656208 0 0 0.121011 0 3.912408 0 0 0.129022 0 3.927298 0 0 0.062248 0.115401 0 3.903179 0
|
| 107 |
+
C C59 1 0.13690614 0.04850681 0.87924772 1 0 0.15583 0 3.656269 0 0 0.121091 0 3.912441 0 0 0.129101 0 3.927333 0 0 0.062253 0.115481 0 3.90321 0
|
| 108 |
+
C C60 1 0.69815260 0.88097197 0.12056081 1 0 -0.106586 0 3.696258 0 0 -0.118251 0 3.944758 0 0 -0.125043 0 3.965435 0 0 -0.074749 -0.113973 0 3.931332 0
|
| 109 |
+
C C61 1 0.30185081 0.11903003 0.87944140 1 0 -0.106695 0 3.696212 0 0 -0.118385 0 3.944714 0 0 -0.125177 0 3.965393 0 0 -0.074736 -0.114106 0 3.931288 0
|
| 110 |
+
C C62 1 0.66361957 0.90087862 0.22025771 1 0 -0.008224 0 3.73298 0 0 -0.026904 0 3.981572 0 0 -0.024188 0 4.002443 0 0 -0.066504 -0.028356 0 3.967343 0
|
| 111 |
+
C C63 1 0.33637643 0.09912428 0.77973836 1 0 -0.008117 0 3.732955 0 0 -0.026774 0 3.98153 0 0 -0.024062 0 4.002402 0 0 -0.066499 -0.028228 0 3.967297 0
|
| 112 |
+
C C64 1 0.79345153 0.99081769 0.31626321 1 0 -0.151492 0 3.737254 0 0 -0.170841 0 3.989653 0 0 -0.178377 0 4.012265 0 0 -0.080907 -0.165968 0 3.974567 0
|
| 113 |
+
C C65 1 0.20654524 0.00918646 0.68373775 1 0 -0.151545 0 3.737436 0 0 -0.170892 0 3.989842 0 0 -0.178429 0 4.012456 0 0 -0.080884 -0.166018 0 3.974755 0
|
| 114 |
+
C C66 1 0.95521227 0.06009564 0.30998319 1 0 0.168889 0 3.772186 0 0 0.162265 0 4.016905 0 0 0.168296 0 4.037857 0 0 0.120809 0.158352 0 4.002548 0
|
| 115 |
+
C C67 1 0.04478672 0.93990415 0.69001893 1 0 0.168963 0 3.77206 0 0 0.162346 0 4.016802 0 0 0.168377 0 4.037754 0 0 0.120834 0.158433 0 4.002445 0
|
| 116 |
+
C C68 1 0.10123745 0.15996306 0.40676563 1 0 0.184348 0 3.749098 0 0 0.177955 0 3.992034 0 0 0.185081 0 4.011425 0 0 0.12481 0.173246 0 3.978766 0
|
| 117 |
+
C C69 1 0.89876472 0.84003665 0.59323379 1 0 0.18418 0 3.749213 0 0 0.177798 0 3.992162 0 0 0.184919 0 4.011553 0 0 0.12475 0.173091 0 3.978894 0
|
| 118 |
+
C C70 1 0.08872344 0.19991905 0.51235115 1 0 -0.147368 0 3.704619 0 0 -0.167161 0 3.954192 0 0 -0.174443 0 3.975146 0 0 -0.079586 -0.162473 0 3.940228 0
|
| 119 |
+
C C71 1 0.91126201 0.80008487 0.48764226 1 0 -0.147333 0 3.704747 0 0 -0.167154 0 3.954301 0 0 -0.174437 0 3.975261 0 0 -0.079556 -0.162468 0 3.94034 0
|
| 120 |
+
C C72 1 0.23281240 0.29326290 0.59885928 1 0 0.000663 0 3.753449 0 0 -0.021546 0 4.009454 0 0 -0.017917 0 4.029073 0 0 -0.068551 -0.023702 0 3.996379 0
|
| 121 |
+
C C73 1 0.76717060 0.70675107 0.40113913 1 0 0.000421 0 3.753779 0 0 -0.021765 0 4.00985 0 0 -0.018145 0 4.02948 0 0 -0.068544 -0.023926 0 3.996771 0
|
| 122 |
+
C C74 1 0.38604844 0.34599328 0.57874755 1 0 -0.120524 0 3.710016 0 0 -0.131453 0 3.9586 0 0 -0.13865 0 3.980241 0 0 -0.080241 -0.126892 0 3.94425 0
|
| 123 |
+
C C75 1 0.61393803 0.65402519 0.42125424 1 0 -0.120119 0 3.70998 0 0 -0.131126 0 3.958554 0 0 -0.138319 0 3.980192 0 0 -0.08016 -0.12657 0 3.944214 0
|
| 124 |
+
C C76 1 0.38810737 0.30237386 0.47129081 1 0 0.151786 0 3.687584 0 0 0.120767 0 3.935391 0 0 0.127842 0 3.952514 0 0 0.061933 0.116143 0 3.923805 0
|
| 125 |
+
C C77 1 0.61189590 0.69763607 0.52871945 1 0 0.151717 0 3.687691 0 0 0.120697 0 3.935541 0 0 0.127771 0 3.952657 0 0 0.061888 0.116071 0 3.923958 0
|
| 126 |
+
N N78 1 0.98725362 0.03876240 0.21308147 1 0 -0.332403 0 3.253164 0 0 -0.261021 0 3.51358 0 0 -0.278433 0 3.529251 0 0 -0.31164 -0.24933 0 3.50309 0
|
| 127 |
+
N N79 1 0.01274824 0.96123418 0.78692360 1 0 -0.332425 0 3.253137 0 0 -0.261109 0 3.513629 0 0 -0.278519 0 3.529294 0 0 -0.311688 -0.249417 0 3.503136 0
|
| 128 |
+
N N80 1 0.25024574 0.21207290 0.38796910 1 0 -0.322936 0 3.275182 0 0 -0.249536 0 3.538202 0 0 -0.266065 0 3.551009 0 0 -0.306703 -0.23823 0 3.529144 0
|
| 129 |
+
N N81 1 0.74975938 0.78793023 0.61203425 1 0 -0.322894 0 3.275411 0 0 -0.249498 0 3.538413 0 0 -0.26601 0 3.551204 0 0 -0.306697 -0.238196 0 3.529355 0
|
| 130 |
+
N N82 1 0.50823616 0.26238657 0.25432569 1 0 -0.360188 0 3.282548 0 0 -0.284578 0 3.56608 0 0 -0.303016 0 3.581569 0 0 -0.344771 -0.272078 0 3.555322 0
|
| 131 |
+
N N83 1 0.49177084 0.73761562 0.74568313 1 0 -0.360034 0 3.28252 0 0 -0.284504 0 3.566128 0 0 -0.302942 0 3.581615 0 0 -0.344765 -0.271989 0 3.55535 0
|
| 132 |
+
N N84 1 0.74587384 0.39399322 0.22674146 1 0 -0.059179 0 3.597977 0 0 0.035363 0 3.816672 0 0 0.020401 0 3.843509 0 0 -0.243623 0.045201 0 3.798531 0
|
| 133 |
+
N N85 1 0.25412595 0.60600199 0.77325472 1 0 -0.059122 0 3.597993 0 0 0.035378 0 3.816697 0 0 0.020416 0 3.843532 0 0 -0.243632 0.045216 0 3.798558 0
|
| 134 |
+
O O86 1 0.78062033 0.03041964 0.89308594 1 0 -0.636322 0 2.00449 0 0 -0.571791 0 2.258079 0 0 -0.600725 0 2.247939 0 0 -0.333723 -0.550436 0 2.264928 0
|
| 135 |
+
O O87 1 0.21938415 0.96958015 0.10691608 1 0 -0.636203 0 2.004621 0 0 -0.571687 0 2.258199 0 0 -0.600621 0 2.248065 0 0 -0.33369 -0.550324 0 2.265026 0
|
| 136 |
+
O O88 1 0.71278126 0.06845397 0.73016714 1 0 -0.633766 0 1.867263 0 0 -0.592169 0 2.080423 0 0 -0.614503 0 2.071049 0 0 -0.35149 -0.575744 0 2.085824 0
|
| 137 |
+
O O89 1 0.28721446 0.93153561 0.26982466 1 0 -0.633738 0 1.867183 0 0 -0.59214 0 2.08035 0 0 -0.614465 0 2.070967 0 0 -0.351486 -0.575716 0 2.085744 0
|
| 138 |
+
O O90 1 0.77484513 0.71449090 0.87010430 1 0 -0.644465 0 2.045926 0 0 -0.574381 0 2.311768 0 0 -0.602918 0 2.298879 0 0 -0.332082 -0.553429 0 2.320498 0
|
| 139 |
+
O O91 1 0.22515471 0.28550215 0.12989310 1 0 -0.644433 0 2.04584 0 0 -0.574351 0 2.31167 0 0 -0.602891 0 2.298786 0 0 -0.332113 -0.553401 0 2.320401 0
|
| 140 |
+
O O92 1 0.81178843 0.57652444 0.72967567 1 0 -0.623437 0 1.882967 0 0 -0.583936 0 2.099386 0 0 -0.605333 0 2.090646 0 0 -0.341008 -0.56827 0 2.104526 0
|
| 141 |
+
O O93 1 0.18819776 0.42346975 0.27032332 1 0 -0.623388 0 1.88281 0 0 -0.583877 0 2.099227 0 0 -0.605276 0 2.090488 0 0 -0.34093 -0.568211 0 2.104366 0
|
qmof_database/relaxed_structures/qmof-7ce0736.cif
ADDED
|
@@ -0,0 +1,169 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_VCuPH10C13N2O5F
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.80345017
|
| 5 |
+
_cell_length_b 10.39181306
|
| 6 |
+
_cell_length_c 15.92927264
|
| 7 |
+
_cell_angle_alpha 100.84986959
|
| 8 |
+
_cell_angle_beta 90.00003665
|
| 9 |
+
_cell_angle_gamma 89.99919771
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural VCuPH10C13N2O5F
|
| 12 |
+
_chemical_formula_sum 'V4 Cu4 P4 H40 C52 N8 O20 F4'
|
| 13 |
+
_cell_volume 1431.22004427
|
| 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 |
+
V V0 1 0.45626793 0.85176344 0.77699671 1 2.177168 0.043108 1.477573 1.9909 0.033388 3.216892 0.049
|
| 35 |
+
V V1 1 0.95626786 0.64823134 0.72300318 1 2.177214 -0.043098 1.477595 1.990948 -0.03338 3.216617 -0.049
|
| 36 |
+
V V2 1 0.54373232 0.14822846 0.22299576 1 2.177727 -0.043084 1.477666 1.990891 -0.033375 3.216615 -0.049
|
| 37 |
+
V V3 1 0.04373124 0.35177138 0.27700316 1 2.177615 0.043117 1.47758 1.990874 0.033396 3.216638 0.049
|
| 38 |
+
Cu Cu4 1 0.25551960 0.55180440 0.83980389 1 1.098751 -0.560852 0.775069 0.885577 -0.744995 2.341823 -0.559
|
| 39 |
+
Cu Cu5 1 0.75550769 0.94821242 0.66019672 1 1.098939 0.560846 0.775081 0.885683 0.744997 2.341724 0.559
|
| 40 |
+
Cu Cu6 1 0.74448404 0.44819733 0.16019919 1 1.098649 0.560851 0.775074 0.885606 0.744984 2.341799 0.559
|
| 41 |
+
Cu Cu7 1 0.24447551 0.05181867 0.33979925 1 1.098748 -0.560871 0.775051 0.885571 -0.744999 2.341513 -0.559
|
| 42 |
+
P P8 1 0.28337639 0.59650577 0.66141689 1 3.401576 -0.002143 0.33002 1.284234 -0.004782 5.388249 0.0
|
| 43 |
+
P P9 1 0.78337679 0.90349111 0.83858194 1 3.401616 0.002144 0.330132 1.284394 0.004783 5.388231 0.0
|
| 44 |
+
P P10 1 0.71662499 0.40348810 0.33858147 1 3.401555 0.002144 0.330048 1.284284 0.004782 5.388443 0.0
|
| 45 |
+
P P11 1 0.21662459 0.09651157 0.16141560 1 3.401613 -0.002142 0.330121 1.284315 -0.004782 5.388421 0.0
|
| 46 |
+
H H12 1 0.60373305 0.54171720 0.64791337 1 0.127201 9.8e-05 0.110008 0.116319 3.3e-05 1.013784 0.0
|
| 47 |
+
H H13 1 0.10373371 0.95827796 0.85208644 1 0.127146 -9.8e-05 0.110004 0.116295 -3.3e-05 1.013855 0.0
|
| 48 |
+
H H14 1 0.39626719 0.45828158 0.35208558 1 0.127162 -9.8e-05 0.110004 0.116315 -3.3e-05 1.013816 0.0
|
| 49 |
+
H H15 1 0.89626880 0.04172180 0.14791451 1 0.127187 9.7e-05 0.109999 0.116328 3.3e-05 1.013727 0.0
|
| 50 |
+
H H16 1 0.22489634 0.53187317 0.47321817 1 0.092989 -9e-06 0.107757 0.112832 1.3e-05 1.014638 0.0
|
| 51 |
+
H H17 1 0.72489871 0.96812623 0.02678297 1 0.093018 9e-06 0.107776 0.112853 -1.3e-05 1.014581 0.0
|
| 52 |
+
H H18 1 0.77510504 0.46812561 0.52678204 1 0.09299 9e-06 0.10775 0.112833 -1.3e-05 1.014595 0.0
|
| 53 |
+
H H19 1 0.27510380 0.03187549 0.97321697 1 0.092993 -9e-06 0.107758 0.112857 1.3e-05 1.01457 0.0
|
| 54 |
+
H H20 1 0.05772631 0.74371565 0.95629363 1 0.13535 -0.003199 0.121911 0.105542 -0.001556 1.008907 -0.002
|
| 55 |
+
H H21 1 0.55772539 0.75628203 0.54370773 1 0.135333 0.0032 0.121901 0.105531 0.001557 1.008885 0.002
|
| 56 |
+
H H22 1 0.94227279 0.25628509 0.04370995 1 0.135231 0.0032 0.121902 0.105531 0.001557 1.008851 0.002
|
| 57 |
+
H H23 1 0.44227030 0.24371381 0.45629275 1 0.13534 -0.0032 0.121905 0.105517 -0.001557 1.008958 -0.002
|
| 58 |
+
H H24 1 0.97933927 0.77121251 0.11034429 1 0.11219 -0.001294 0.110208 0.119043 -0.000709 1.003032 -0.001
|
| 59 |
+
H H25 1 0.47934717 0.72879261 0.38965762 1 0.112273 0.001293 0.110195 0.119014 0.000709 1.003072 0.001
|
| 60 |
+
H H26 1 0.02065757 0.22878922 0.88965879 1 0.112265 0.001294 0.110194 0.119017 0.000709 1.003051 0.001
|
| 61 |
+
H H27 1 0.52065648 0.27121205 0.61034393 1 0.112264 -0.001294 0.110182 0.119021 -0.000709 1.002947 -0.001
|
| 62 |
+
H H28 1 0.07946962 0.60641585 0.19717208 1 0.151189 -0.000133 0.109152 0.104598 -0.000112 1.049559 0.0
|
| 63 |
+
H H29 1 0.57947014 0.89358728 0.30283009 1 0.151228 0.000133 0.109179 0.104624 0.000112 1.049522 0.0
|
| 64 |
+
H H30 1 0.92052835 0.39358686 0.80283238 1 0.151094 0.000133 0.109155 0.104666 0.000112 1.049545 0.0
|
| 65 |
+
H H31 1 0.42052556 0.10641247 0.69716835 1 0.151118 -0.000133 0.109194 0.104663 -0.000112 1.049529 0.0
|
| 66 |
+
H H32 1 0.25100491 0.43143287 0.12837979 1 0.113091 -0.001566 0.121323 0.142627 -0.000791 0.997063 -0.001
|
| 67 |
+
H H33 1 0.75100066 0.06856739 0.37162490 1 0.113153 0.001566 0.121326 0.142646 0.000791 0.997146 0.001
|
| 68 |
+
H H34 1 0.74899646 0.56856984 0.87162466 1 0.113135 0.001566 0.121325 0.14264 0.000791 0.99709 0.001
|
| 69 |
+
H H35 1 0.24899731 0.93142942 0.62837444 1 0.113167 -0.001567 0.121327 0.142611 -0.000791 0.997083 -0.001
|
| 70 |
+
H H36 1 0.39703748 0.28299373 0.05631501 1 0.16339 -0.001547 0.113272 0.142589 -0.000801 1.016973 -0.001
|
| 71 |
+
H H37 1 0.89703654 0.21700377 0.44368877 1 0.163439 0.001547 0.113268 0.142569 0.000801 1.017036 0.001
|
| 72 |
+
H H38 1 0.60296049 0.71700800 0.94368995 1 0.163502 0.001547 0.113207 0.142492 0.000801 1.017084 0.001
|
| 73 |
+
H H39 1 0.10296143 0.78299304 0.55631058 1 0.163512 -0.001548 0.113255 0.142556 -0.000802 1.016973 -0.001
|
| 74 |
+
H H40 1 0.56939897 0.13015250 0.96316750 1 0.145272 -0.000102 0.117813 0.124657 -4.9e-05 0.985664 0.0
|
| 75 |
+
H H41 1 0.06939732 0.36984230 0.53683382 1 0.145224 0.000102 0.11776 0.124557 4.9e-05 0.985763 0.0
|
| 76 |
+
H H42 1 0.43059787 0.86984826 0.03683735 1 0.145197 0.000102 0.117806 0.12465 4.9e-05 0.985685 0.0
|
| 77 |
+
H H43 1 0.93060065 0.63015451 0.46316364 1 0.14524 -0.000102 0.11778 0.124572 -4.9e-05 0.985754 0.0
|
| 78 |
+
H H44 1 0.62822210 0.16723437 0.81606015 1 0.117243 -0.001309 0.112226 0.117898 -0.000798 1.02312 -0.001
|
| 79 |
+
H H45 1 0.12821783 0.33275676 0.68393949 1 0.117314 0.001309 0.112224 0.117859 0.000798 1.02319 0.001
|
| 80 |
+
H H46 1 0.37177587 0.83276148 0.18394410 1 0.11722 0.001309 0.112235 0.117889 0.000798 1.023098 0.001
|
| 81 |
+
H H47 1 0.87177673 0.66723808 0.31605585 1 0.117202 -0.00131 0.112196 0.11778 -0.000798 1.023141 -0.001
|
| 82 |
+
H H48 1 0.49661642 0.35671373 0.76478030 1 0.143833 -0.002963 0.124969 0.111112 -0.001451 0.987484 -0.002
|
| 83 |
+
H H49 1 0.99661759 0.14328272 0.73522262 1 0.143771 0.002963 0.124959 0.111105 0.001451 0.987417 0.002
|
| 84 |
+
H H50 1 0.50338268 0.64328309 0.23522281 1 0.143743 0.002962 0.125011 0.111186 0.00145 0.987431 0.002
|
| 85 |
+
H H51 1 0.00338378 0.85671704 0.26477834 1 0.143775 -0.002963 0.125005 0.111175 -0.001451 0.987394 -0.002
|
| 86 |
+
C C52 1 0.40174970 0.54182442 0.56919186 1 -0.532133 -0.005377 -0.018691 -0.176681 -0.003454 3.963998 -0.004
|
| 87 |
+
C C53 1 0.90174816 0.95817396 0.93080657 1 -0.532118 0.005377 -0.018701 -0.176795 0.003454 3.964114 0.004
|
| 88 |
+
C C54 1 0.59825168 0.45817142 0.43080737 1 -0.532145 0.005376 -0.018726 -0.176718 0.003453 3.964019 0.004
|
| 89 |
+
C C55 1 0.09824867 0.04183264 0.06918957 1 -0.532267 -0.005377 -0.018712 -0.176713 -0.003455 3.963978 -0.004
|
| 90 |
+
C C56 1 0.55724912 0.52334301 0.58329261 1 -0.030847 -0.002233 -0.077384 -0.067834 -0.00145 3.957982 -0.001
|
| 91 |
+
C C57 1 0.05724841 0.97665368 0.91670424 1 -0.030736 0.002232 -0.077363 -0.067762 0.00145 3.957883 0.001
|
| 92 |
+
C C58 1 0.44275226 0.47665576 0.41670635 1 -0.030754 0.002233 -0.077395 -0.06785 0.00145 3.957842 0.001
|
| 93 |
+
C C59 1 0.94275069 0.02334704 0.08329181 1 -0.030803 -0.002233 -0.077338 -0.067825 -0.001451 3.957774 -0.001
|
| 94 |
+
C C60 1 0.34510274 0.51827519 0.48536277 1 -0.117456 -0.003166 -0.079601 -0.073779 -0.002041 3.965216 -0.002
|
| 95 |
+
C C61 1 0.84510373 0.98172566 0.01463482 1 -0.117514 0.003165 -0.079658 -0.073775 0.002041 3.965311 0.002
|
| 96 |
+
C C62 1 0.65489637 0.48172260 0.51463607 1 -0.117447 0.003166 -0.079598 -0.073779 0.002041 3.96527 0.002
|
| 97 |
+
C C63 1 0.15489537 0.01827800 0.98536222 1 -0.117325 -0.003165 -0.079627 -0.073821 -0.00204 3.965291 -0.002
|
| 98 |
+
C C64 1 0.09904363 0.67902343 0.99769073 1 0.46109 0.001658 0.059242 0.121937 0.000192 3.892828 0.002
|
| 99 |
+
C C65 1 0.59904613 0.82097865 0.50231181 1 0.461106 -0.001658 0.059276 0.121883 -0.000192 3.892719 -0.002
|
| 100 |
+
C C66 1 0.90095434 0.32097927 0.00231310 1 0.461138 -0.001658 0.059317 0.12202 -0.000192 3.892655 -0.002
|
| 101 |
+
C C67 1 0.40095297 0.17902209 0.49768801 1 0.461026 0.001657 0.05932 0.121979 0.000192 3.892878 0.002
|
| 102 |
+
C C68 1 0.05563842 0.69191485 0.08304025 1 0.008969 -0.006835 -0.078194 -0.121927 -0.004841 3.937886 -0.006
|
| 103 |
+
C C69 1 0.55564048 0.80808563 0.41696033 1 0.008918 0.006836 -0.078182 -0.121842 0.004841 3.937846 0.006
|
| 104 |
+
C C70 1 0.94435955 0.30808590 0.91696334 1 0.008835 0.006835 -0.078177 -0.12188 0.004841 3.937833 0.006
|
| 105 |
+
C C71 1 0.44435635 0.19191314 0.58303799 1 0.008911 -0.006836 -0.078209 -0.121868 -0.004841 3.937741 -0.006
|
| 106 |
+
C C72 1 0.11049836 0.60207836 0.13047930 1 -0.083402 0.003746 -0.06145 -0.024773 0.002433 3.951429 0.002
|
| 107 |
+
C C73 1 0.61049889 0.89792243 0.36952322 1 -0.083402 -0.003746 -0.061455 -0.024775 -0.002433 3.951468 -0.002
|
| 108 |
+
C C74 1 0.88949961 0.39792435 0.86952453 1 -0.083021 -0.003746 -0.061475 -0.024972 -0.002433 3.951467 -0.002
|
| 109 |
+
C C75 1 0.38949681 0.10207634 0.63047573 1 -0.083146 0.003745 -0.061492 -0.024953 0.002432 3.951537 0.002
|
| 110 |
+
C C76 1 0.20888672 0.50314806 0.09220304 1 0.03024 -0.003979 -0.069584 -0.136246 -0.002976 3.885665 -0.003
|
| 111 |
+
C C77 1 0.70888679 0.99685446 0.40779784 1 0.03021 0.003978 -0.069577 -0.136283 0.002975 3.885704 0.003
|
| 112 |
+
C C78 1 0.79111238 0.49685562 0.90780090 1 0.03027 0.003978 -0.069603 -0.136244 0.002976 3.885529 0.003
|
| 113 |
+
C C79 1 0.29111459 0.00314626 0.59219884 1 0.030277 -0.003979 -0.069589 -0.136186 -0.002977 3.885488 -0.003
|
| 114 |
+
C C80 1 0.24959236 0.49658844 0.00690513 1 0.439131 -0.000913 0.115334 0.153313 -0.001297 4.017125 -0.001
|
| 115 |
+
C C81 1 0.74958932 0.00341183 0.49309705 1 0.438807 0.000911 0.115301 0.153244 0.001296 4.016907 0.001
|
| 116 |
+
C C82 1 0.75040788 0.50341329 0.99309984 1 0.438944 0.000913 0.115332 0.153349 0.001297 4.016803 0.001
|
| 117 |
+
C C83 1 0.25040865 0.99658791 0.50689888 1 0.438942 -0.000914 0.115344 0.153301 -0.001298 4.016858 -0.001
|
| 118 |
+
C C84 1 0.35294751 0.39867663 0.95882279 1 0.449252 -0.001129 0.112681 0.153787 -0.001521 4.018472 -0.001
|
| 119 |
+
C C85 1 0.85294688 0.10132353 0.54117865 1 0.449506 0.001127 0.112679 0.153754 0.001521 4.018474 0.001
|
| 120 |
+
C C86 1 0.64705159 0.60132511 0.04118343 1 0.449907 0.001128 0.112658 0.153787 0.001521 4.018724 0.001
|
| 121 |
+
C C87 1 0.14705449 0.89867621 0.45881540 1 0.449941 -0.001129 0.112617 0.153688 -0.001522 4.01887 -0.001
|
| 122 |
+
C C88 1 0.41935643 0.29654628 0.99137066 1 -0.013462 -0.003944 -0.070429 -0.139911 -0.002976 3.881604 -0.003
|
| 123 |
+
C C89 1 0.91935521 0.20345111 0.50863047 1 -0.013725 0.003944 -0.070422 -0.139915 0.002975 3.881692 0.003
|
| 124 |
+
C C90 1 0.58064267 0.70345447 0.00863356 1 -0.013896 0.003946 -0.07035 -0.139784 0.002977 3.881685 0.003
|
| 125 |
+
C C91 1 0.08064390 0.79654667 0.49136523 1 -0.013933 -0.003947 -0.070339 -0.139782 -0.002978 3.881614 -0.003
|
| 126 |
+
C C92 1 0.51802524 0.21166073 0.93953504 1 -0.027293 0.004144 -0.050575 0.012289 0.002809 3.881432 0.003
|
| 127 |
+
C C93 1 0.01802269 0.28833470 0.56046697 1 -0.027277 -0.004145 -0.05048 0.012436 -0.002809 3.88144 -0.003
|
| 128 |
+
C C94 1 0.48197160 0.78833806 0.06046957 1 -0.027197 -0.004144 -0.050502 0.012298 -0.002809 3.881617 -0.003
|
| 129 |
+
C C95 1 0.98197528 0.71166407 0.43953136 1 -0.027207 0.004143 -0.050545 0.012348 0.002808 3.881538 0.003
|
| 130 |
+
C C96 1 0.54959901 0.23135897 0.85711855 1 0.019221 -0.006927 -0.072118 -0.106787 -0.004914 3.922764 -0.006
|
| 131 |
+
C C97 1 0.04959916 0.26863803 0.64288240 1 0.019348 0.006928 -0.07217 -0.106794 0.004914 3.922803 0.006
|
| 132 |
+
C C98 1 0.45039669 0.76863688 0.14288319 1 0.01931 0.006926 -0.07222 -0.106874 0.004913 3.922875 0.006
|
| 133 |
+
C C99 1 0.95039881 0.73136564 0.35711715 1 0.019355 -0.006926 -0.072121 -0.106696 -0.004914 3.922701 -0.006
|
| 134 |
+
C C100 1 0.47863051 0.33475409 0.82829057 1 0.401256 0.001701 0.054541 0.105042 0.000287 3.910435 0.002
|
| 135 |
+
C C101 1 0.97863011 0.16524258 0.67171111 1 0.401511 -0.001701 0.054609 0.105082 -0.000288 3.910316 -0.002
|
| 136 |
+
C C102 1 0.52136519 0.66524373 0.17171392 1 0.401419 -0.0017 0.054596 0.105106 -0.000287 3.910255 -0.002
|
| 137 |
+
C C103 1 0.02136559 0.83475619 0.32828658 1 0.40112 0.001699 0.054566 0.105073 0.000286 3.910247 0.002
|
| 138 |
+
N N104 1 0.19332220 0.58372424 0.96121928 1 -1.210334 -0.095813 -0.346181 -0.279036 -0.06529 3.627736 -0.082
|
| 139 |
+
N N105 1 0.69331863 0.91627670 0.53878441 1 -1.210354 0.095813 -0.346188 -0.278968 0.065288 3.627562 0.082
|
| 140 |
+
N N106 1 0.80667804 0.41627749 0.03878443 1 -1.210536 0.095811 -0.346181 -0.279014 0.065287 3.627585 0.082
|
| 141 |
+
N N107 1 0.30667593 0.08372600 0.46121753 1 -1.210517 -0.095815 -0.346141 -0.278946 -0.065288 3.627645 -0.082
|
| 142 |
+
N N108 1 0.38172355 0.41492424 0.87772838 1 -1.195719 -0.095749 -0.34822 -0.286743 -0.065066 3.626708 -0.083
|
| 143 |
+
N N109 1 0.88172328 0.08507459 0.62227542 1 -1.196015 0.095743 -0.348267 -0.286762 0.065061 3.626866 0.083
|
| 144 |
+
N N110 1 0.61827669 0.58507552 0.12227446 1 -1.196035 0.095754 -0.348284 -0.286886 0.065068 3.626978 0.083
|
| 145 |
+
N N111 1 0.11827810 0.91492321 0.37772593 1 -1.195791 -0.095763 -0.348236 -0.286835 -0.065075 3.627032 -0.083
|
| 146 |
+
O O112 1 0.32089914 0.74177304 0.69660098 1 -1.398817 0.004328 -0.426393 -0.814791 0.003132 2.360408 0.003
|
| 147 |
+
O O113 1 0.82089621 0.75822143 0.80339820 1 -1.398867 -0.00433 -0.426471 -0.814895 -0.003133 2.360468 -0.003
|
| 148 |
+
O O114 1 0.67911019 0.25822474 0.30339220 1 -1.398846 -0.004329 -0.426387 -0.814867 -0.003133 2.36048 -0.003
|
| 149 |
+
O O115 1 0.17910289 0.24177540 0.19660492 1 -1.398838 0.004328 -0.426459 -0.814878 0.003132 2.360508 0.003
|
| 150 |
+
O O116 1 0.32613316 0.50329594 0.72266257 1 -1.371827 -0.088645 -0.380527 -0.7363 -0.057517 2.334742 -0.076
|
| 151 |
+
O O117 1 0.82612967 0.99670042 0.77733496 1 -1.371937 0.08864 -0.380546 -0.736327 0.057514 2.334824 0.076
|
| 152 |
+
O O118 1 0.67387049 0.49670382 0.27733839 1 -1.371799 0.088641 -0.380513 -0.736278 0.057514 2.334848 0.076
|
| 153 |
+
O O119 1 0.17387057 0.00329735 0.22265509 1 -1.371857 -0.088632 -0.380527 -0.736302 -0.057507 2.334909 -0.076
|
| 154 |
+
O O120 1 0.11564790 0.58656554 0.63234105 1 -1.401359 -0.002262 -0.408502 -0.783103 -0.001163 2.254105 -0.002
|
| 155 |
+
O O121 1 0.61564475 0.91342751 0.86765915 1 -1.40135 0.002261 -0.40853 -0.783152 0.001163 2.254125 0.002
|
| 156 |
+
O O122 1 0.88435348 0.41343030 0.36765944 1 -1.401387 0.002262 -0.408544 -0.783107 0.001163 2.254178 0.002
|
| 157 |
+
O O123 1 0.38435094 0.08657224 0.13233867 1 -1.401345 -0.002263 -0.408546 -0.783144 -0.001164 2.254252 -0.002
|
| 158 |
+
O O124 1 0.35249731 0.98265110 0.79573447 1 -0.789447 0.005951 -0.580509 -0.7063 0.003696 1.516909 0.004
|
| 159 |
+
O O125 1 0.85249371 0.51734103 0.70426507 1 -0.78961 -0.005949 -0.580474 -0.706311 -0.003694 1.5167 -0.004
|
| 160 |
+
O O126 1 0.64751543 0.01734178 0.20425812 1 -0.78968 -0.005946 -0.580534 -0.706331 -0.003693 1.516812 -0.004
|
| 161 |
+
O O127 1 0.14750994 0.48265678 0.29573879 1 -0.789626 0.005944 -0.580474 -0.706308 0.003692 1.516782 0.004
|
| 162 |
+
O O128 1 0.08307057 0.63832466 0.80190134 1 -0.92482 -0.057241 -0.622257 -0.871051 -0.039672 1.985432 -0.052
|
| 163 |
+
O O129 1 0.58308058 0.86167467 0.69809961 1 -0.924821 0.057255 -0.622221 -0.871066 0.039679 1.985465 0.052
|
| 164 |
+
O O130 1 0.91693535 0.36167511 0.19810276 1 -0.924924 0.057223 -0.622237 -0.870969 0.03966 1.985337 0.052
|
| 165 |
+
O O131 1 0.41695033 0.13832898 0.30189492 1 -0.925101 -0.057221 -0.622313 -0.870942 -0.039656 1.985326 -0.052
|
| 166 |
+
F F132 1 0.41698777 0.73160957 0.84894877 1 -0.691488 0.001771 -0.382529 -0.57899 0.000989 1.02323 0.0
|
| 167 |
+
F F133 1 0.91698791 0.76838274 0.65104830 1 -0.691414 -0.001771 -0.382536 -0.579042 -0.000989 1.023146 0.0
|
| 168 |
+
F F134 1 0.58301929 0.26839604 0.15104348 1 -0.691575 -0.001769 -0.382541 -0.579063 -0.000988 1.023077 0.0
|
| 169 |
+
F F135 1 0.08302710 0.23161017 0.34895560 1 -0.69157 0.001769 -0.382526 -0.579034 0.000987 1.023215 0.0
|
qmof_database/relaxed_structures/qmof-831f088.cif
ADDED
|
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Cu2H8C11N4O7
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.27127391
|
| 5 |
+
_cell_length_b 13.72283388
|
| 6 |
+
_cell_length_c 14.09742201
|
| 7 |
+
_cell_angle_alpha 112.23442433
|
| 8 |
+
_cell_angle_beta 89.98353901
|
| 9 |
+
_cell_angle_gamma 90.00544427
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Cu2H8C11N4O7
|
| 12 |
+
_chemical_formula_sum 'Cu8 H32 C44 N16 O28'
|
| 13 |
+
_cell_volume 1302.08010917
|
| 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_bader_charge
|
| 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_charge
|
| 38 |
+
_atom_site_hse06_bader_spin_density
|
| 39 |
+
_atom_site_hse06_ddec_charge
|
| 40 |
+
_atom_site_hse06_ddec_spin_density
|
| 41 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 42 |
+
_atom_site_hse06_magmom
|
| 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 0.89665280 0.09391114 0.58854438 1 0.95695 0.614422 1.784574 0.456 1.154735 0.622572 0.960093 0.767129 2.181802 0.621 1.249573 0.728692 1.058861 0.865731 2.105046 0.725 0.711209 0.886608 0.613703 2.244498 0.488
|
| 49 |
+
Cu Cu1 1 0.39649303 0.40613270 0.91144611 1 0.957279 0.616635 1.783786 0.457 1.155212 0.622735 0.959996 0.767328 2.181005 0.621 1.248992 0.728513 1.058329 0.865525 2.104646 0.725 0.71177 0.887354 0.615073 2.242875 0.489
|
| 50 |
+
Cu Cu2 1 0.10335656 0.90608683 0.41145464 1 0.956832 -0.615414 1.784621 -0.456 1.154714 -0.622588 0.959929 -0.768004 2.181894 -0.621 1.249691 -0.7287 1.058761 -0.866947 2.105128 -0.725 0.711141 0.886517 -0.615241 2.244481 -0.488
|
| 51 |
+
Cu Cu3 1 0.60351770 0.59386683 0.08854852 1 0.957386 0.616584 1.783666 0.457 1.154995 0.622677 0.95993 0.767265 2.18111 0.621 1.24917 0.728475 1.058372 0.865481 2.104565 0.725 0.711741 0.88724 0.614951 2.242996 0.489
|
| 52 |
+
Cu Cu4 1 0.56475261 0.34825372 0.09068461 1 0.959423 -0.611576 1.798649 -0.451 1.161973 -0.617708 0.955591 -0.762721 2.197004 -0.615 1.250001 -0.721036 1.046638 -0.859104 2.125246 -0.716 0.728241 0.890861 -0.608212 2.254113 -0.481
|
| 53 |
+
Cu Cu5 1 0.06468265 0.15168824 0.40920989 1 0.960145 0.61434 1.798303 0.454 1.16191 0.618378 0.955693 0.763225 2.197084 0.616 1.249563 0.720864 1.046771 0.858105 2.125052 0.716 0.728873 0.891532 0.610648 2.253578 0.484
|
| 54 |
+
Cu Cu6 1 0.43521962 0.65174819 0.90931657 1 0.95953 -0.611482 1.798618 -0.451 1.161857 -0.617686 0.955722 -0.762686 2.196995 -0.615 1.249921 -0.721027 1.046794 -0.859091 2.125167 -0.716 0.72827 0.89095 -0.608097 2.254104 -0.481
|
| 55 |
+
Cu Cu7 1 0.93532671 0.84831052 0.59079226 1 0.960152 -0.615333 1.79815 -0.454 1.161909 -0.618417 0.955685 -0.764121 2.196908 -0.616 1.249717 -0.720892 1.046761 -0.85934 2.124896 -0.716 0.728823 0.891487 -0.612099 2.253462 -0.484
|
| 56 |
+
H H8 1 0.27337341 0.07893774 0.49669496 1 0.397502 -7.3e-05 0.920929 0.0 0.668432 -0.000212 0.373792 -0.000135 0.979364 -0.001 0.68255 -0.000257 0.387623 -0.000175 0.960289 -0.001 0.270952 0.363343 -7e-05 0.993705 0.0
|
| 57 |
+
H H9 1 0.77364754 0.42098470 0.00324489 1 0.397265 -2.3e-05 0.921393 0.0 0.667265 6.2e-05 0.373693 6.1e-05 0.979588 0.0 0.681823 0.000139 0.387523 0.000127 0.960499 0.0 0.270672 0.363257 -1.3e-05 0.993921 0.0
|
| 58 |
+
H H10 1 0.72664282 0.92105867 0.50330704 1 0.397582 7.3e-05 0.920814 0.0 0.668386 0.000213 0.37387 0.000135 0.979258 0.001 0.682662 0.000255 0.387694 0.000174 0.960188 0.001 0.270997 0.36342 6.7e-05 0.993597 0.0
|
| 59 |
+
H H11 1 0.22634257 0.57901249 0.99675526 1 0.397193 -2.6e-05 0.921511 0.0 0.667275 6.1e-05 0.373657 5.8e-05 0.979651 0.0 0.681695 0.000138 0.387486 0.000125 0.960564 0.0 0.270676 0.363212 -1.7e-05 0.993988 0.0
|
| 60 |
+
H H12 1 0.10361836 0.14423452 0.01238015 1 0.31497 -0.000113 0.953429 0.0 0.543238 -8.6e-05 0.30014 -6.9e-05 1.02287 0.0 0.554556 -6e-05 0.306689 -5.1e-05 1.016425 0.0 0.296304 0.295436 -7.7e-05 1.027415 0.0
|
| 61 |
+
H H13 1 0.60363542 0.35572867 0.48761561 1 0.315066 4e-06 0.953368 0.0 0.543029 -2.1e-05 0.300061 3.5e-05 1.023108 0.0 0.555549 -2.6e-05 0.306609 1.9e-05 1.016668 0.0 0.296231 0.295368 4.7e-05 1.027625 0.0
|
| 62 |
+
H H14 1 0.89637174 0.85576344 0.98761887 1 0.314953 -1e-05 0.953505 0.0 0.543148 1.3e-05 0.300148 -3.3e-05 1.02292 0.0 0.554417 2e-05 0.306698 -1.9e-05 1.016473 0.0 0.296278 0.295437 -4.3e-05 1.027466 0.0
|
| 63 |
+
H H15 1 0.39636432 0.64428737 0.51238081 1 0.315073 -0.000103 0.953333 0.0 0.541459 -8.2e-05 0.300147 -6e-05 1.022952 0.0 0.555518 -5.6e-05 0.306696 -4.4e-05 1.01651 0.0 0.29623 0.295456 -6.8e-05 1.027459 0.0
|
| 64 |
+
H H16 1 0.88581468 0.18904381 0.00494614 1 0.293601 -3.1e-05 0.922551 0.0 0.457664 -3e-05 0.278663 5.6e-05 0.997792 0.0 0.465799 -1.2e-05 0.284043 7e-05 0.99278 0.0 0.302432 0.274626 3.8e-05 1.001603 0.0
|
| 65 |
+
H H17 1 0.38578449 0.31091741 0.49509824 1 0.293624 -0.000159 0.922587 0.0 0.457303 -0.000256 0.278709 -0.000165 0.997824 0.0 0.465516 -0.000223 0.28409 -0.000153 0.992828 0.0 0.302281 0.274671 -0.000143 1.001615 0.0
|
| 66 |
+
H H18 1 0.11417955 0.81095730 0.99505048 1 0.293584 0.000196 0.92262 0.0 0.457695 0.000249 0.2787 0.00019 0.997785 0.0 0.466159 0.000213 0.284082 0.000174 0.992771 0.0 0.302437 0.274657 0.000172 1.00159 0.0
|
| 67 |
+
H H19 1 0.61421799 0.68910023 0.50490231 1 0.293601 -4.4e-05 0.92261 0.0 0.457016 -2.4e-05 0.278681 4.9e-05 0.997859 0.0 0.465302 -6e-06 0.284065 5.9e-05 0.992852 0.0 0.302228 0.274641 3.2e-05 1.001645 0.0
|
| 68 |
+
H H20 1 0.97975115 0.22684987 0.83959335 1 0.142335 -0.000278 0.933413 0.0 0.251494 -0.000443 0.148771 -0.000267 0.995573 0.0 0.258479 -0.00034 0.152156 -0.000218 0.991215 0.0 0.151649 0.145947 -0.000255 0.999166 0.0
|
| 69 |
+
H H21 1 0.47984004 0.27307473 0.66044605 1 0.142468 -0.000288 0.933432 0.0 0.250232 -0.000453 0.148558 -0.000275 0.995962 0.0 0.25676 -0.000347 0.151926 -0.00022 0.991612 0.0 0.151638 0.145751 -0.000273 0.999548 0.0
|
| 70 |
+
H H22 1 0.02023758 0.77314808 0.16040141 1 0.142305 0.000337 0.933398 0.0 0.251122 0.000495 0.148697 0.000322 0.995619 0.0 0.258463 0.000364 0.152068 0.000242 0.991259 0.0 0.151643 0.145868 0.000331 0.999201 0.0
|
| 71 |
+
H H23 1 0.52017757 0.72693974 0.33954837 1 0.142533 -0.000352 0.933393 0.0 0.249959 -0.000496 0.148591 -0.000331 0.995922 0.0 0.256515 -0.000359 0.151958 -0.000249 0.991576 0.0 0.15165 0.145781 -0.000343 0.999502 0.0
|
| 72 |
+
H H24 1 0.97024196 0.91970343 0.84340170 1 0.137505 0.000185 0.916727 0.0 0.241346 0.000282 0.145055 0.000197 0.978092 0.0 0.251274 0.000227 0.148626 0.000166 0.97337 0.0 0.156453 0.141984 0.000177 0.982074 0.0
|
| 73 |
+
H H25 1 0.47013395 0.58020461 0.65663756 1 0.137474 0.000225 0.91686 0.0 0.243484 0.000327 0.145406 0.000242 0.977816 0.0 0.251555 0.000255 0.148961 0.000195 0.973121 0.0 0.156515 0.142362 0.000229 0.981741 0.0
|
| 74 |
+
H H26 1 0.02976877 0.08029612 0.15659932 1 0.137604 -0.000174 0.916713 0.0 0.241288 -0.00027 0.145081 -0.000193 0.97812 0.0 0.251299 -0.000217 0.14865 -0.000167 0.9734 0.0 0.156464 0.142014 -0.000171 0.9821 0.0
|
| 75 |
+
H H27 1 0.52985340 0.41981146 0.34336596 1 0.13753 0.000222 0.916872 0.0 0.243446 0.000318 0.145487 0.000241 0.977796 0.0 0.251786 0.000246 0.149034 0.000197 0.973121 0.0 0.15655 0.142444 0.000229 0.981729 0.0
|
| 76 |
+
H H28 1 0.54862612 0.22182945 0.33422845 1 0.105742 -0.000155 0.963228 0.0 0.139535 -9.6e-05 0.118523 -0.000129 1.022842 0.0 0.146576 -7.4e-05 0.121597 -9.4e-05 1.021285 0.0 0.106852 0.116227 -0.000135 1.02422 0.0
|
| 77 |
+
H H29 1 0.04873359 0.27824107 0.16575380 1 0.105678 0.000159 0.962643 0.0 0.140242 0.000293 0.118469 0.000216 1.022337 0.0 0.147887 0.000195 0.121554 0.00015 1.020791 0.0 0.106741 0.116187 0.000238 1.023687 0.0
|
| 78 |
+
H H30 1 0.45135436 0.77816774 0.66577597 1 0.105876 -7e-05 0.963102 0.0 0.139379 -0.00025 0.118622 -0.000191 1.022741 0.0 0.146546 -0.000158 0.121697 -0.000131 1.021185 0.0 0.106904 0.116323 -0.000214 1.024112 0.0
|
| 79 |
+
H H31 1 0.95124964 0.72175532 0.83424394 1 0.105734 -0.000237 0.962525 0.0 0.140365 -0.000109 0.118578 -0.000118 1.022154 0.0 0.148041 -8.4e-05 0.12167 -8.5e-05 1.020611 0.0 0.106748 0.116288 -0.000127 1.0235 0.0
|
| 80 |
+
H H32 1 0.56419585 0.90310460 0.32155622 1 0.11526 0.00012 0.95745 0.0 0.112869 0.000215 0.122272 0.00019 1.025396 0.0 0.115803 0.000148 0.126331 0.000143 1.021565 0.0 0.105686 0.119364 0.000197 1.028285 0.0
|
| 81 |
+
H H33 1 0.06430837 0.59699819 0.17851659 1 0.1151 -0.000292 0.957688 0.0 0.112223 -0.000251 0.12225 -0.000251 1.02544 0.0 0.116444 -0.000192 0.126314 -0.000198 1.0216 0.0 0.105529 0.119332 -0.000258 1.028328 0.0
|
| 82 |
+
H H34 1 0.43582452 0.09689494 0.67843911 1 0.115226 0.000219 0.957432 0.0 0.112523 1.7e-05 0.122231 4.2e-05 1.025368 0.0 0.115858 -2e-06 0.126289 1e-05 1.021538 0.0 0.105682 0.119327 6.3e-05 1.028261 0.0
|
| 83 |
+
H H35 1 0.93570374 0.40300057 0.82148485 1 0.115194 -7.2e-05 0.957583 0.0 0.112082 0.000111 0.122407 2.1e-05 1.025264 0.0 0.116188 3.1e-05 0.126434 -2.2e-05 1.021466 0.0 0.105604 0.119491 6.1e-05 1.028159 0.0
|
| 84 |
+
H H36 1 0.40082601 0.96565748 0.05613657 1 0.115611 -0.000139 0.946545 0.0 0.151822 -8.2e-05 0.122635 -6.2e-05 1.013569 0.0 0.157174 -4.9e-05 0.126401 -4.1e-05 1.010614 0.0 0.10887 0.119826 -7.3e-05 1.015891 0.0
|
| 85 |
+
H H37 1 0.90090137 0.53435940 0.44393253 1 0.115236 -0.000145 0.947061 0.0 0.151221 -6e-05 0.122291 -5.1e-05 1.014039 0.0 0.156467 -4.1e-05 0.126051 -3.6e-05 1.011106 0.0 0.108845 0.119481 -5.4e-05 1.01635 0.0
|
| 86 |
+
H H38 1 0.59916135 0.03434758 0.94386576 1 0.1156 6.3e-05 0.946572 0.0 0.151804 -8.9e-05 0.122649 -7.3e-05 1.01356 0.0 0.157218 -3.7e-05 0.126415 -4.2e-05 1.010606 0.0 0.108905 0.119845 -9.3e-05 1.015882 0.0
|
| 87 |
+
H H39 1 0.09910386 0.46563621 0.55606917 1 0.115344 -7.4e-05 0.946905 0.0 0.150957 4.5e-05 0.122364 5.4e-05 1.013924 0.0 0.156564 1.3e-05 0.126126 2.8e-05 1.010982 0.0 0.108857 0.119552 6.9e-05 1.016242 0.0
|
| 88 |
+
C C40 1 0.97423478 0.14158386 0.81293976 1 0.155509 -0.004187 3.561915 -0.004 0.986943 -0.002749 0.084391 -0.001551 3.824045 -0.001 1.037898 -0.003391 0.099771 -0.001935 3.834597 -0.002 0.173939 0.074454 -0.001244 3.817492 -0.001
|
| 89 |
+
C C41 1 0.47431021 0.35833767 0.68710715 1 0.155614 -0.00397 3.561601 -0.004 0.987492 -0.002646 0.08453 -0.001422 3.823685 -0.001 1.038456 -0.003345 0.099945 -0.001858 3.834194 -0.002 0.17416 0.074567 -0.001036 3.817161 -0.001
|
| 90 |
+
C C42 1 0.02575945 0.85841569 0.18705913 1 0.155443 0.004214 3.561948 0.004 0.986719 0.002918 0.084352 0.001586 3.824073 0.002 1.038054 0.003505 0.099756 0.001944 3.834601 0.002 0.173944 0.074422 0.001296 3.81751 0.001
|
| 91 |
+
C C43 1 0.52570328 0.64167287 0.31288725 1 0.155471 -0.004047 3.561968 -0.004 0.987896 -0.002791 0.084455 -0.001575 3.82388 -0.002 1.037931 -0.003405 0.099867 -0.001949 3.834399 -0.002 0.174145 0.074496 -0.001227 3.817339 -0.001
|
| 92 |
+
C C44 1 0.97099243 0.98304870 0.81537629 1 0.172734 0.004959 3.576862 0.005 1.017559 0.002907 0.104518 0.001621 3.832976 0.002 1.094878 0.003929 0.119457 0.002273 3.843608 0.002 0.185937 0.09472 0.001012 3.826718 0.001
|
| 93 |
+
C C45 1 0.47095955 0.51686404 0.68466031 1 0.172202 0.005028 3.57728 0.005 1.016274 0.003038 0.103479 0.001713 3.833476 0.002 1.094084 0.003984 0.118419 0.002309 3.844101 0.002 0.185465 0.093682 0.001189 3.827195 0.001
|
| 94 |
+
C C46 1 0.02901693 0.01695162 0.18462217 1 0.172551 -0.005002 3.576682 -0.005 1.017495 -0.002924 0.104402 -0.001631 3.832727 -0.002 1.094612 -0.003922 0.119331 -0.00227 3.843384 -0.002 0.185914 0.094595 -0.001049 3.826488 -0.001
|
| 95 |
+
C C47 1 0.52903193 0.48315046 0.31534547 1 0.172081 0.00502 3.57748 0.005 1.01624 0.003018 0.103284 0.001702 3.833624 0.002 1.093187 0.003995 0.118213 0.002318 3.844257 0.003 0.185295 0.093483 0.001153 3.82736 0.001
|
| 96 |
+
C C48 1 0.46969509 0.10154873 0.19089187 1 -0.058345 -0.007523 3.756623 -0.008 0.048316 -0.006466 -0.030307 -0.004338 3.988 -0.005 0.048385 -0.004966 -0.039192 -0.003244 4.009858 -0.004 -0.016484 -0.024531 -0.004449 3.973728 -0.005
|
| 97 |
+
C C49 1 0.96978803 0.39849202 0.30913431 1 -0.058611 0.005408 3.756853 0.006 0.047171 0.005661 -0.030411 0.003868 3.988127 0.004 0.049601 0.003929 -0.039275 0.002643 4.010005 0.003 -0.016593 -0.02463 0.00421 3.973806 0.005
|
| 98 |
+
C C50 1 0.53029089 0.89845477 0.80911485 1 -0.058284 -0.004189 3.756623 -0.005 0.047895 -0.004812 -0.030171 -0.00329 3.987844 -0.004 0.048323 -0.003093 -0.039056 -0.002093 4.00971 -0.003 -0.016507 -0.024386 -0.003682 3.973562 -0.004
|
| 99 |
+
C C51 1 0.03020483 0.60149887 0.69086354 1 -0.058808 -0.008537 3.756969 -0.009 0.047047 -0.00704 -0.030401 -0.004675 3.988072 -0.006 0.049537 -0.005532 -0.039273 -0.003553 4.009951 -0.004 -0.016643 -0.024623 -0.004776 3.97374 -0.006
|
| 100 |
+
C C52 1 0.52473045 0.13804195 0.29353801 1 -0.076796 0.001029 3.690625 0.001 -0.128846 0.000385 -0.119212 5.6e-05 3.943264 0.0 -0.1338 0.000305 -0.116585 2.1e-05 3.960079 0.0 -0.079648 -0.121004 -2.2e-05 3.932553 0.0
|
| 101 |
+
C C53 1 0.02482332 0.36203512 0.20647006 1 -0.076391 0.002269 3.689481 0.002 -0.128268 0.001693 -0.119182 0.001172 3.942142 0.001 -0.135783 0.001436 -0.116597 0.00098 3.959038 0.001 -0.079416 -0.120923 0.001094 3.931311 0.001
|
| 102 |
+
C C54 1 0.47525552 0.86195917 0.70646501 1 -0.077039 -0.004351 3.690535 -0.004 -0.128346 -0.003201 -0.119437 -0.001927 3.943227 -0.002 -0.133645 -0.002279 -0.116824 -0.0013 3.960057 -0.001 -0.079687 -0.121221 -0.002337 3.932492 -0.002
|
| 103 |
+
C C55 1 0.97517091 0.63795655 0.79352382 1 -0.076437 0.004276 3.689142 0.004 -0.128079 0.003475 -0.119232 0.002166 3.941807 0.002 -0.135531 0.002718 -0.116659 0.001658 3.958727 0.002 -0.079361 -0.120965 0.002414 3.930947 0.002
|
| 104 |
+
C C56 1 0.55154799 0.06705264 0.34179223 1 -0.051015 0.005708 3.746089 0.007 -0.041333 0.004501 -0.030789 0.003123 3.996594 0.004 -0.047606 0.002743 -0.038607 0.00189 4.017292 0.003 -0.013987 -0.025779 0.00355 3.982881 0.004
|
| 105 |
+
C C57 1 0.05174464 0.43304713 0.15824850 1 -0.051023 0.005922 3.745789 0.006 -0.040314 0.005061 -0.030445 0.003545 3.99596 0.004 -0.045475 0.003171 -0.038328 0.002222 4.016734 0.003 -0.01405 -0.025348 0.004061 3.982088 0.005
|
| 106 |
+
C C58 1 0.44845312 0.93294611 0.65820637 1 -0.050913 -0.005618 3.746067 -0.006 -0.041107 -0.004872 -0.030806 -0.003332 3.996775 -0.004 -0.047522 -0.002709 -0.038621 -0.001852 4.017456 -0.003 -0.013944 -0.025789 -0.003963 3.983051 -0.005
|
| 107 |
+
C C59 1 0.94825096 0.56694297 0.84174977 1 -0.050819 0.006332 3.745272 0.007 -0.040374 0.005314 -0.030531 0.003704 3.995837 0.004 -0.045814 0.003176 -0.03842 0.002229 4.01661 0.003 -0.013972 -0.025423 0.00426 3.981942 0.005
|
| 108 |
+
C C60 1 0.53626794 0.95882770 0.28528923 1 -0.071989 0.002504 3.669065 0.002 0.051911 0.001451 -0.117571 0.00103 3.930592 0.001 0.058158 0.001177 -0.115368 0.000823 3.948693 0.0 -0.081692 -0.118497 0.000969 3.918007 0.001
|
| 109 |
+
C C61 1 0.03641524 0.54127218 0.21479307 1 -0.071988 0.002998 3.668735 0.003 0.051203 0.001389 -0.117716 0.000703 3.930068 0.001 0.055769 0.001136 -0.115543 0.000533 3.948301 0.001 -0.081507 -0.118691 0.000685 3.917565 0.001
|
| 110 |
+
C C62 1 0.46373592 0.04117106 0.71471221 1 -0.072018 -0.005542 3.668963 -0.005 0.05231 -0.004912 -0.117527 -0.003116 3.93053 -0.003 0.058101 -0.003817 -0.115321 -0.002362 3.948635 -0.002 -0.081729 -0.118462 -0.003397 3.917954 -0.003
|
| 111 |
+
C C63 1 0.96358449 0.45872108 0.78521062 1 -0.072205 0.004531 3.668837 0.004 0.051104 0.004345 -0.117949 0.00268 3.930309 0.003 0.055625 0.003204 -0.115745 0.001877 3.948559 0.002 -0.081721 -0.118928 0.003098 3.917812 0.003
|
| 112 |
+
C C64 1 0.48441924 0.92190538 0.18193607 1 -0.068146 -0.001511 3.751214 -0.002 -0.086047 0.000574 -0.045655 0.000414 3.992397 0.0 -0.095842 0.000432 -0.056629 0.000305 4.016289 0.0 -0.022052 -0.037988 0.000219 3.976132 0.0
|
| 113 |
+
C C65 1 0.98444253 0.57816126 0.31815224 1 -0.068243 -0.011526 3.751222 -0.013 -0.087515 -0.010928 -0.045737 -0.007329 3.992642 -0.009 -0.093475 -0.008642 -0.056634 -0.005617 4.016512 -0.007 -0.021967 -0.038168 -0.007198 3.9764 -0.008
|
| 114 |
+
C C66 1 0.51558324 0.07809495 0.81806524 1 -0.068184 0.001066 3.751229 0.001 -0.085859 0.001197 -0.045681 0.000782 3.992438 0.001 -0.095344 0.001457 -0.056663 0.000894 4.01634 0.001 -0.022037 -0.038022 0.000335 3.976188 0.001
|
| 115 |
+
C C67 1 0.01555994 0.42183359 0.68185700 1 -0.068195 0.008778 3.751286 0.01 -0.087692 0.010104 -0.045664 0.00678 3.992682 0.008 -0.094178 0.007434 -0.056562 0.004863 4.016544 0.006 -0.02195 -0.038106 0.006909 3.976451 0.008
|
| 116 |
+
C C68 1 0.44548506 0.99375467 0.13570205 1 -0.068624 0.003292 3.691628 0.003 -0.097747 0.001392 -0.110162 0.000853 3.94391 0.001 -0.100011 0.001011 -0.106716 0.000587 3.962168 0.001 -0.078773 -0.112642 0.000999 3.932027 0.001
|
| 117 |
+
C C69 1 0.94559255 0.50628628 0.36437415 1 -0.067874 0.003765 3.692151 0.004 -0.096692 0.001787 -0.109509 0.001074 3.944407 0.001 -0.101544 0.001358 -0.106101 0.000786 3.962706 0.001 -0.078694 -0.111932 0.001155 3.932466 0.001
|
| 118 |
+
C C70 1 0.55451055 0.00624804 0.86430154 1 -0.068495 -0.005174 3.691603 -0.005 -0.098048 -0.003678 -0.11011 -0.00226 3.94388 -0.002 -0.100419 -0.002728 -0.106664 -0.00162 3.962143 -0.002 -0.078777 -0.112594 -0.002532 3.932005 -0.002
|
| 119 |
+
C C71 1 0.05440580 0.49370777 0.63562911 1 -0.067896 0.004926 3.691975 0.005 -0.096064 0.003303 -0.109553 0.002086 3.944156 0.002 -0.100802 0.002451 -0.106133 0.001497 3.962445 0.001 -0.0786 -0.111978 0.002408 3.932225 0.002
|
| 120 |
+
C C72 1 0.43718952 0.17752480 0.13890320 1 0.658524 0.002688 3.900745 0.006 1.615345 0.001236 0.617259 1.3e-05 4.194534 0.002 1.674659 0.001282 0.654737 0.000262 4.186273 0.002 0.209965 0.59155 -0.000238 4.199216 0.002
|
| 121 |
+
C C73 1 0.93725823 0.32247913 0.36109238 1 0.658769 -0.002686 3.900868 -0.006 1.615605 -0.001248 0.617441 -2.8e-05 4.194709 -0.002 1.676941 -0.001295 0.654893 -0.000275 4.186479 -0.002 0.209959 0.591747 0.000227 4.199396 -0.002
|
| 122 |
+
C C74 1 0.56278821 0.82247002 0.86109467 1 0.658297 0.00256 3.900734 0.006 1.615176 0.001178 0.617128 -5.1e-05 4.194351 0.002 1.674597 0.00125 0.654607 0.000218 4.186093 0.002 0.209843 0.591403 -0.000315 4.199026 0.002
|
| 123 |
+
C C75 1 0.06273737 0.67751177 0.63891186 1 0.659124 0.002727 3.900494 0.006 1.615393 0.00127 0.617563 -1.1e-05 4.194629 0.003 1.677114 0.001315 0.65502 0.000252 4.1864 0.002 0.209972 0.591867 -0.000274 4.199299 0.002
|
| 124 |
+
C C76 1 0.60664292 0.10370733 0.45289193 1 0.677572 -0.001765 3.850546 -0.004 1.633728 0.000178 0.633016 0.000886 4.147089 0.0 1.696004 -0.000152 0.67166 0.000468 4.13728 0.0 0.222457 0.606358 0.001261 4.152931 0.0
|
| 125 |
+
C C77 1 0.10689312 0.39637314 0.04714344 1 0.678342 -0.001506 3.851056 -0.003 1.631414 0.000558 0.633685 0.001163 4.14753 0.0 1.691766 0.000184 0.672332 0.000686 4.137732 0.0 0.22341 0.607031 0.001562 4.153337 0.0
|
| 126 |
+
C C78 1 0.39336369 0.89629379 0.54710966 1 0.677718 0.001646 3.850523 0.004 1.633954 -0.000274 0.633109 -0.000938 4.147169 0.0 1.695985 9.3e-05 0.671764 -0.0005 4.137339 0.0 0.222498 0.606447 -0.001336 4.153009 0.0
|
| 127 |
+
C C79 1 0.89309973 0.60362090 0.95285627 1 0.678245 -0.001444 3.851097 -0.003 1.63091 0.000637 0.633733 0.00121 4.147524 0.0 1.692043 0.00024 0.672377 0.000719 4.137732 0.0 0.22332 0.607064 0.001611 4.153326 0.0
|
| 128 |
+
C C80 1 0.47881227 0.80581699 0.11994885 1 0.669195 -0.002081 3.835487 -0.003 1.626062 -0.002433 0.629152 -0.001852 4.126436 -0.003 1.689925 -0.001899 0.670873 -0.001456 4.117865 -0.002 0.22087 0.599875 -0.002094 4.131373 -0.003
|
| 129 |
+
C C81 1 0.97848621 0.69424486 0.38010097 1 0.66945 0.0022 3.835937 0.006 1.625541 -0.001071 0.629318 -0.002839 4.127253 0.0 1.689367 -0.000172 0.671059 -0.001765 4.118755 0.0 0.221111 0.599994 -0.003437 4.132146 -0.001
|
| 130 |
+
C C82 1 0.52120259 0.19418411 0.88004493 1 0.669179 -0.002217 3.835597 -0.003 1.625079 -0.002574 0.629075 -0.001952 4.126672 -0.003 1.689692 -0.001998 0.670796 -0.001532 4.118095 -0.002 0.220829 0.59981 -0.002202 4.131628 -0.003
|
| 131 |
+
C C83 1 0.02151765 0.30574684 0.61990711 1 0.669522 -0.002141 3.835494 -0.006 1.625157 0.001168 0.629348 0.002881 4.126853 0.0 1.689592 0.000227 0.67109 0.001784 4.118346 0.0 0.221168 0.600028 0.003482 4.131762 0.001
|
| 132 |
+
N N84 1 0.95951957 0.97458447 0.71921389 1 -0.230859 -0.05447 3.305491 -0.07 -0.749035 -0.069629 -0.199116 -0.047004 3.629613 -0.065 -0.822396 -0.062191 -0.224868 -0.041514 3.651873 -0.06 -0.256629 -0.181523 -0.043549 3.61537 -0.058
|
| 133 |
+
N N85 1 0.45952720 0.52535041 0.78083252 1 -0.230863 -0.052864 3.304101 -0.068 -0.74698 -0.068623 -0.199138 -0.046265 3.628258 -0.064 -0.818784 -0.061738 -0.224746 -0.041156 3.65052 -0.059 -0.256565 -0.181593 -0.042203 3.614063 -0.056
|
| 134 |
+
N N86 1 0.04049253 0.02541351 0.28078868 1 -0.230889 0.054307 3.305487 0.07 -0.748882 0.069471 -0.199092 0.046855 3.629503 0.065 -0.822043 0.062071 -0.224848 0.041383 3.651768 0.06 -0.256616 -0.181512 0.043355 3.615278 0.058
|
| 135 |
+
N N87 1 0.54046290 0.47466015 0.21916756 1 -0.230797 -0.052995 3.303961 -0.068 -0.746333 -0.068834 -0.198986 -0.046391 3.628003 -0.064 -0.817818 -0.061882 -0.224581 -0.041239 3.650273 -0.06 -0.256441 -0.181453 -0.042367 3.613837 -0.056
|
| 136 |
+
N N88 1 0.95967446 0.07306753 0.71743617 1 -0.23746 0.042787 3.278533 0.056 -0.745134 0.056547 -0.209559 0.038397 3.61191 0.053 -0.78332 0.051765 -0.234732 0.034733 3.630439 0.051 -0.257188 -0.192504 0.03398 3.600899 0.046
|
| 137 |
+
N N89 1 0.45977934 0.42686828 0.78262027 1 -0.236823 0.042799 3.2785 0.056 -0.748975 0.05623 -0.20881 0.038119 3.611888 0.053 -0.788797 0.051405 -0.234076 0.034453 3.630479 0.05 -0.256856 -0.191703 0.033993 3.600732 0.046
|
| 138 |
+
N N90 1 0.04032802 0.92692886 0.28256015 1 -0.237304 -0.042937 3.278545 -0.056 -0.745041 -0.056655 -0.209392 -0.038506 3.611847 -0.053 -0.78356 -0.05183 -0.234583 -0.034822 3.630397 -0.051 -0.257158 -0.192362 -0.034152 3.600835 -0.046
|
| 139 |
+
N N91 1 0.54021902 0.57313911 0.21737439 1 -0.236755 0.042751 3.278523 0.056 -0.749512 0.056111 -0.208753 0.03806 3.611835 0.053 -0.788707 0.051346 -0.234045 0.034427 3.630426 0.05 -0.256878 -0.191629 0.033902 3.600665 0.046
|
| 140 |
+
N N92 1 0.98019494 0.08697367 0.87622419 1 0.092525 -0.000455 3.601371 0.0 -0.961008 -0.000458 0.212809 -0.000337 3.779413 0.0 -1.014379 -0.000386 0.203608 -0.000289 3.795783 0.0 -0.133665 0.217915 -0.000352 3.76915 0.0
|
| 141 |
+
N N93 1 0.48020492 0.41293048 0.62381121 1 0.092149 -0.000285 3.601738 0.0 -0.959449 -0.000286 0.213042 -0.000209 3.779095 0.0 -1.01191 -0.000278 0.203858 -0.000199 3.795463 0.0 -0.133617 0.218137 -0.000201 3.768832 0.0
|
| 142 |
+
N N94 1 0.01980342 0.91302273 0.12377496 1 0.092659 0.000378 3.60121 0.0 -0.960474 0.000354 0.212972 0.000243 3.779188 0.0 -1.01436 0.000307 0.203772 0.000215 3.795549 0.0 -0.13367 0.218077 0.000257 3.768923 0.0
|
| 143 |
+
N N95 1 0.51980169 0.58708794 0.37618891 1 0.092084 -0.000362 3.602509 0.0 -0.959646 -0.000381 0.213019 -0.000297 3.77971 0.0 -1.011656 -0.000337 0.203839 -0.000267 3.796071 0.0 -0.133576 0.218114 -0.000297 3.769446 0.0
|
| 144 |
+
N N96 1 0.97237935 0.12564985 0.98280076 1 -0.537692 0.001606 2.890696 0.002 -0.772617 0.001216 -0.558231 0.000713 3.123743 0.001 -0.790714 0.000681 -0.568243 0.000382 3.121385 0.0 -0.504079 -0.550073 0.000919 3.12533 0.001
|
| 145 |
+
N N97 1 0.47238502 0.37428976 0.51724099 1 -0.537835 0.002132 2.89109 0.002 -0.772167 0.001525 -0.558525 0.000953 3.124181 0.001 -0.790773 0.000788 -0.568564 0.000485 3.121852 0.001 -0.504183 -0.550343 0.001295 3.125721 0.001
|
| 146 |
+
N N98 1 0.02761351 0.87435205 0.01719758 1 -0.537761 -0.002039 2.890831 -0.002 -0.772601 -0.001512 -0.558381 -0.000931 3.12378 -0.001 -0.79105 -0.000797 -0.568393 -0.00048 3.121417 -0.001 -0.50412 -0.550226 -0.001228 3.125364 -0.001
|
| 147 |
+
N N99 1 0.52761472 0.62572551 0.48275727 1 -0.53775 0.001681 2.891184 0.002 -0.770268 0.001241 -0.558533 0.000724 3.124142 0.001 -0.790501 0.000712 -0.568571 0.000388 3.121806 0.0 -0.504126 -0.550355 0.00095 3.125678 0.001
|
| 148 |
+
O O100 1 0.54256300 0.25967606 0.17034456 1 -0.624063 -0.074806 2.052318 -0.102 -1.152616 -0.0807 -0.601303 -0.050666 2.339705 -0.075 -1.205734 -0.063358 -0.644536 -0.039801 2.328734 -0.062 -0.337605 -0.570258 -0.050157 2.346685 -0.072
|
| 149 |
+
O O101 1 0.04262004 0.24032826 0.32957251 1 -0.62424 0.074717 2.052603 0.102 -1.152476 0.080778 -0.601425 0.050661 2.340045 0.075 -1.206123 0.063349 -0.644647 0.039755 2.329047 0.062 -0.337587 -0.570486 0.050098 2.346954 0.072
|
| 150 |
+
O O102 1 0.45739547 0.74033057 0.82965763 1 -0.624 -0.074576 2.052709 -0.101 -1.152595 -0.080559 -0.601281 -0.050591 2.340064 -0.075 -1.205685 -0.063237 -0.64452 -0.039745 2.329084 -0.062 -0.337519 -0.57022 -0.050082 2.347012 -0.071
|
| 151 |
+
O O103 1 0.95739345 0.75966580 0.67043288 1 -0.624425 -0.075042 2.052545 -0.102 -1.152295 -0.080902 -0.601541 -0.050827 2.340078 -0.075 -1.206051 -0.063453 -0.64476 -0.039908 2.329086 -0.062 -0.337631 -0.570602 -0.050307 2.34698 -0.072
|
| 152 |
+
O O104 1 0.31806114 0.15730563 0.07023502 1 -0.615884 -0.000326 1.986823 -0.001 -1.207208 -0.000358 -0.576298 -1.6e-05 2.221464 -0.001 -1.247619 0.000556 -0.60145 0.000478 2.212962 0.0 -0.317298 -0.558529 -0.000453 2.22667 -0.001
|
| 153 |
+
O O105 1 0.81817936 0.34267972 0.42982121 1 -0.616018 0.000285 1.98664 0.001 -1.207114 0.000338 -0.576477 2.4e-05 2.221451 0.001 -1.249333 -0.000651 -0.601629 -0.000511 2.212969 0.0 -0.317252 -0.558692 0.000509 2.226619 0.001
|
| 154 |
+
O O106 1 0.68192758 0.84268055 0.92976820 1 -0.615808 -2.1e-05 1.986253 -0.001 -1.207082 -0.000127 -0.576289 0.00014 2.220863 0.0 -1.247572 0.000776 -0.601448 0.000614 2.212372 0.0 -0.317296 -0.558517 -0.000301 2.226059 -0.001
|
| 155 |
+
O O107 1 0.18182863 0.65731276 0.57018148 1 -0.616169 -0.000393 1.986298 -0.001 -1.206984 -0.000428 -0.576583 -8.7e-05 2.221188 -0.001 -1.249427 0.000522 -0.601739 0.000425 2.212708 0.0 -0.31729 -0.558813 -0.000516 2.226363 -0.001
|
| 156 |
+
O O108 1 0.48840551 0.12584801 0.52298262 1 -0.607104 -0.000757 1.984399 0.0 -1.212133 -0.000178 -0.556666 -0.000344 2.211754 0.0 -1.250027 -0.000682 -0.582217 -0.000581 2.198916 0.0 -0.299571 -0.538699 -0.000143 2.22042 0.0
|
| 157 |
+
O O109 1 0.98878372 0.37408429 0.97702282 1 -0.607069 0.001596 1.984504 0.003 -1.210813 0.002745 -0.55687 0.001552 2.212046 0.003 -1.247189 0.001342 -0.582422 0.000732 2.199222 0.002 -0.299726 -0.53886 0.002051 2.220638 0.003
|
| 158 |
+
O O110 1 0.51160248 0.87415468 0.47701813 1 -0.607197 0.000534 1.984216 0.0 -1.212343 -8.5e-05 -0.556714 0.000176 2.211595 0.0 -1.250095 0.000503 -0.582271 0.000476 2.198751 0.0 -0.299622 -0.538759 -6.8e-05 2.220278 -0.001
|
| 159 |
+
O O111 1 0.01120363 0.62591368 0.02297833 1 -0.606907 0.001817 1.984427 0.003 -1.21073 0.003004 -0.55684 0.001725 2.211949 0.003 -1.247238 0.00153 -0.582409 0.000846 2.199172 0.002 -0.299696 -0.538832 0.002235 2.220532 0.003
|
| 160 |
+
O O112 1 0.78127299 0.10661721 0.46721367 1 -0.620685 0.061793 2.184964 0.087 -1.174594 0.064919 -0.600463 0.041073 2.495363 0.063 -1.234607 0.049909 -0.646472 0.031665 2.483265 0.051 -0.327204 -0.567316 0.040486 2.503093 0.059
|
| 161 |
+
O O113 1 0.28155947 0.39354938 0.03287252 1 -0.620908 0.06444 2.186651 0.088 -1.17256 0.068396 -0.600879 0.043042 2.497321 0.064 -1.232329 0.053781 -0.646874 0.033796 2.485315 0.052 -0.327843 -0.567696 0.042201 2.504938 0.06
|
| 162 |
+
O O114 1 0.21873912 0.89336975 0.53278344 1 -0.620788 -0.061798 2.185062 -0.086 -1.174787 -0.064828 -0.600493 -0.041059 2.495438 -0.062 -1.234767 -0.049831 -0.646515 -0.031662 2.483346 -0.051 -0.327261 -0.567359 -0.040531 2.503163 -0.059
|
| 163 |
+
O O115 1 0.71842926 0.60644464 0.96712009 1 -0.62093 0.064389 2.186689 0.088 -1.172078 0.06834 -0.600844 0.042998 2.497277 0.064 -1.232543 0.053738 -0.646867 0.033764 2.485259 0.052 -0.327834 -0.567638 0.042157 2.504877 0.06
|
| 164 |
+
O O116 1 0.56760276 0.74749203 0.15615145 1 -0.603178 0.055536 2.082395 0.076 -1.167758 0.066982 -0.574271 0.042816 2.361303 0.063 -1.220939 0.054125 -0.615831 0.034622 2.347711 0.054 -0.319091 -0.545331 0.04125 2.371439 0.059
|
| 165 |
+
O O117 1 0.06674917 0.75268111 0.34378423 1 -0.6029 -0.05715 2.083018 -0.078 -1.168424 -0.070446 -0.574359 -0.044549 2.362397 -0.066 -1.222422 -0.05594 -0.616184 -0.035441 2.348939 -0.055 -0.319293 -0.545052 -0.043757 2.372452 -0.063
|
| 166 |
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O O118 1 0.43244374 0.25250984 0.84383836 1 -0.603155 0.055836 2.082576 0.076 -1.167475 0.067119 -0.574269 0.042914 2.361484 0.064 -1.221005 0.054244 -0.615799 0.034703 2.347902 0.054 -0.319154 -0.545351 0.041336 2.371637 0.059
|
| 167 |
+
O O119 1 0.93325743 0.24731449 0.65621250 1 -0.602893 0.056665 2.083379 0.078 -1.168673 0.070202 -0.574317 0.044354 2.362781 0.066 -1.22252 0.055713 -0.616117 0.03526 2.3493 0.055 -0.319253 -0.545 0.043521 2.372862 0.063
|
| 168 |
+
O O120 1 0.38757501 0.77560176 0.03618836 1 -0.608225 -0.050502 2.130909 -0.069 -1.182025 -0.058749 -0.574563 -0.037297 2.415226 -0.055 -1.232444 -0.048388 -0.614881 -0.030716 2.403669 -0.047 -0.317389 -0.544437 -0.036035 2.421983 -0.051
|
| 169 |
+
O O121 1 0.88734963 0.72448534 0.46392476 1 -0.608213 -0.050347 2.131872 -0.069 -1.180851 -0.058344 -0.574694 -0.036804 2.416376 -0.055 -1.231265 -0.046841 -0.614872 -0.029615 2.404477 -0.046 -0.317464 -0.544697 -0.036149 2.42329 -0.052
|
| 170 |
+
O O122 1 0.61241647 0.22439937 0.96381678 1 -0.608091 -0.050573 2.130814 -0.069 -1.181526 -0.058844 -0.574429 -0.037361 2.415169 -0.055 -1.232142 -0.04839 -0.614743 -0.03072 2.403621 -0.047 -0.317288 -0.544311 -0.03615 2.421953 -0.051
|
| 171 |
+
O O123 1 0.11268310 0.27550713 0.53607722 1 -0.608333 0.050312 2.131177 0.069 -1.180361 0.058423 -0.574876 0.036795 2.41579 0.055 -1.231299 0.046837 -0.615069 0.029559 2.403895 0.046 -0.317611 -0.54488 0.036146 2.422704 0.052
|
| 172 |
+
O O124 1 0.14420659 0.05710357 0.47346421 1 -0.885853 -0.006601 2.026559 -0.008 -1.184709 -0.007927 -0.902246 -0.00459 2.35889 -0.006 -1.251906 -0.005608 -0.972431 -0.003128 2.329816 -0.004 -0.589871 -0.850373 -0.003326 2.379856 -0.005
|
| 173 |
+
O O125 1 0.64450199 0.44283161 0.02646769 1 -0.886036 0.00526 2.025864 0.009 -1.184196 0.006262 -0.902692 0.003731 2.358549 0.007 -1.25177 0.002914 -0.972494 0.001715 2.329447 0.004 -0.590035 -0.851159 0.002936 2.379558 0.005
|
| 174 |
+
O O126 1 0.85580414 0.94289283 0.52653566 1 -0.885867 0.006472 2.02647 0.008 -1.184553 0.007919 -0.90232 0.004519 2.358822 0.006 -1.252087 0.005614 -0.972501 0.003058 2.329768 0.004 -0.5899 -0.850426 0.003199 2.379793 0.005
|
| 175 |
+
O O127 1 0.35548537 0.55716793 0.97353191 1 -0.885962 0.005256 2.025957 0.009 -1.184135 0.006263 -0.902645 0.003727 2.358606 0.007 -1.251661 0.002904 -0.972429 0.001705 2.329465 0.004 -0.590033 -0.851103 0.002942 2.379619 0.005
|
qmof_database/relaxed_structures/qmof-8411c83.cif
ADDED
|
@@ -0,0 +1,123 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_NiHC6O7
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.81323888
|
| 5 |
+
_cell_length_b 15.00398224
|
| 6 |
+
_cell_length_c 15.00730957
|
| 7 |
+
_cell_angle_alpha 117.75980442
|
| 8 |
+
_cell_angle_beta 98.70418868
|
| 9 |
+
_cell_angle_gamma 98.70684593
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural NiHC6O7
|
| 12 |
+
_chemical_formula_sum 'Ni6 H6 C36 O42'
|
| 13 |
+
_cell_volume 1298.04753004
|
| 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 |
+
Ni Ni0 1 0.12028302 0.32240039 0.58989274 1 1.229848 1.575773 0.644409 0.944434 1.762118 2.386495 1.558
|
| 35 |
+
Ni Ni1 1 0.53052527 0.41017580 0.73251382 1 1.232238 1.57617 0.643951 0.943996 1.762568 2.385577 1.558
|
| 36 |
+
Ni Ni2 1 0.79793666 0.26747591 0.67755803 1 1.230484 1.576296 0.643949 0.944606 1.762641 2.384986 1.558
|
| 37 |
+
Ni Ni3 1 0.87971974 0.67759564 0.41011077 1 1.229661 1.575774 0.64437 0.944385 1.762126 2.38661 1.558
|
| 38 |
+
Ni Ni4 1 0.46947792 0.58982412 0.26748819 1 1.231988 1.576172 0.643929 0.944 1.762564 2.385608 1.558
|
| 39 |
+
Ni Ni5 1 0.20206401 0.73252479 0.32245151 1 1.230495 1.576301 0.643949 0.944566 1.762664 2.385104 1.558
|
| 40 |
+
H H6 1 0.37187761 0.55680057 0.02166437 1 0.09713 0.000873 0.108589 0.13793 0.000402 1.006576 0.0
|
| 41 |
+
H H7 1 0.35035371 0.97849427 0.53504121 1 0.096809 0.000849 0.108221 0.13795 0.000392 1.005667 0.0
|
| 42 |
+
H H8 1 0.81523685 0.46493775 0.44334516 1 0.114575 0.000825 0.108309 0.137861 0.000392 1.006109 0.0
|
| 43 |
+
H H9 1 0.62813056 0.44320636 0.97833925 1 0.097201 0.000873 0.108576 0.1379 0.000402 1.006519 0.0
|
| 44 |
+
H H10 1 0.64965031 0.02150409 0.46497479 1 0.098201 0.000848 0.108189 0.137923 0.000392 1.005754 0.0
|
| 45 |
+
H H11 1 0.18476402 0.53505750 0.55665652 1 0.11466 0.000825 0.108227 0.137813 0.000393 1.005995 0.0
|
| 46 |
+
C C12 1 0.18320515 0.43172400 0.82479348 1 1.509949 0.002345 0.224804 0.624108 0.00133 4.090577 0.001
|
| 47 |
+
C C13 1 0.35831109 0.17526226 0.60680958 1 1.482995 0.002537 0.22537 0.62468 0.001515 4.089544 0.001
|
| 48 |
+
C C14 1 0.75148914 0.39314068 0.56835561 1 1.497183 0.002524 0.224343 0.622498 0.00156 4.088172 0.001
|
| 49 |
+
C C15 1 0.81679475 0.56827826 0.17520873 1 1.51006 0.002344 0.224894 0.624231 0.001329 4.090625 0.001
|
| 50 |
+
C C16 1 0.64169329 0.82473688 0.39320348 1 1.482616 0.002539 0.225335 0.624572 0.001515 4.089405 0.001
|
| 51 |
+
C C17 1 0.24851462 0.60685145 0.43164415 1 1.497292 0.002523 0.2244 0.622513 0.001559 4.08772 0.001
|
| 52 |
+
C C18 1 0.08186924 0.46270865 0.91173361 1 -0.012021 0.020251 -0.038165 -0.158452 0.011677 3.977313 0.015
|
| 53 |
+
C C19 1 0.17002018 0.08832277 0.55084637 1 -0.009745 0.020266 -0.03776 -0.15698 0.011687 3.975958 0.015
|
| 54 |
+
C C20 1 0.61916104 0.44907188 0.53734947 1 -0.032643 0.020397 -0.038071 -0.15606 0.011711 3.972379 0.015
|
| 55 |
+
C C21 1 0.91813634 0.53729906 0.08827020 1 -0.012047 0.020249 -0.038142 -0.158349 0.011676 3.977243 0.015
|
| 56 |
+
C C22 1 0.82998124 0.91167637 0.44916782 1 -0.009392 0.020264 -0.037734 -0.156855 0.011686 3.975849 0.015
|
| 57 |
+
C C23 1 0.38083975 0.55092026 0.46265008 1 -0.032722 0.020394 -0.038081 -0.155972 0.01171 3.972261 0.015
|
| 58 |
+
C C24 1 0.20791236 0.53137122 0.01190646 1 -0.005386 0.019081 -0.106919 -0.205298 0.011213 3.961331 0.013
|
| 59 |
+
C C25 1 0.19609982 0.98817490 0.51934752 1 -0.024345 0.019415 -0.106936 -0.206614 0.011354 3.961628 0.013
|
| 60 |
+
C C26 1 0.67667522 0.48059649 0.46872992 1 -0.018708 0.019258 -0.107396 -0.207219 0.011274 3.961032 0.013
|
| 61 |
+
C C27 1 0.79209283 0.46863571 0.98809696 1 -0.00527 0.019082 -0.106935 -0.205367 0.011213 3.961093 0.013
|
| 62 |
+
C C28 1 0.80390348 0.01182502 0.48066850 1 -0.035797 0.019462 -0.106948 -0.20665 0.011354 3.961882 0.013
|
| 63 |
+
C C29 1 0.32333158 0.51939876 0.53127083 1 -0.019073 0.019259 -0.107312 -0.207168 0.011274 3.96097 0.013
|
| 64 |
+
C C30 1 0.13442979 0.57104788 0.10160465 1 0.587598 0.008581 0.065079 0.29248 0.006606 4.110373 0.005
|
| 65 |
+
C C31 1 0.03302615 0.89842630 0.46947436 1 0.602288 0.008598 0.065286 0.292499 0.006631 4.109917 0.005
|
| 66 |
+
C C32 1 0.56344783 0.53054622 0.42897003 1 0.592159 0.008573 0.065588 0.292348 0.006618 4.112653 0.005
|
| 67 |
+
C C33 1 0.86557424 0.42895672 0.89839760 1 0.587546 0.008579 0.06526 0.29283 0.006604 4.110292 0.005
|
| 68 |
+
C C34 1 0.96697572 0.10157674 0.53054102 1 0.612565 0.008555 0.065348 0.292513 0.006632 4.110382 0.005
|
| 69 |
+
C C35 1 0.43655186 0.46944669 0.57102915 1 0.592043 0.008571 0.06559 0.292298 0.006617 4.112775 0.005
|
| 70 |
+
C C36 1 0.20904215 0.25474509 0.35663362 1 2.12639 0.004647 0.374649 0.734206 0.002971 4.107475 0.004
|
| 71 |
+
C C37 1 0.85270832 0.64353555 0.89826333 1 2.158671 0.004683 0.376218 0.736966 0.002971 4.105039 0.004
|
| 72 |
+
C C38 1 0.95533634 0.10161821 0.74507231 1 2.130586 0.004593 0.376199 0.736797 0.002929 4.103017 0.004
|
| 73 |
+
C C39 1 0.79094273 0.74525094 0.64336135 1 2.126737 0.004648 0.374828 0.73453 0.002971 4.107058 0.004
|
| 74 |
+
C C40 1 0.14729870 0.35646904 0.10174312 1 2.159038 0.004682 0.37623 0.737227 0.002971 4.105235 0.004
|
| 75 |
+
C C41 1 0.04464828 0.89837159 0.25490575 1 2.130963 0.004589 0.375921 0.736662 0.002927 4.102975 0.004
|
| 76 |
+
C C42 1 0.64770152 0.16429146 0.31734162 1 2.116762 -1.3e-05 0.367833 0.726145 -7.6e-05 4.109363 0.0
|
| 77 |
+
C C43 1 0.32979709 0.68245717 0.84653354 1 2.15011 -1.2e-05 0.368381 0.726531 -7.4e-05 4.110655 0.0
|
| 78 |
+
C C44 1 0.48371420 0.15344757 0.83614387 1 2.102187 -1e-05 0.368619 0.7284 -7e-05 4.111593 0.0
|
| 79 |
+
C C45 1 0.35231651 0.83572092 0.68263055 1 2.116673 -1.3e-05 0.367835 0.725831 -7.5e-05 4.109348 0.0
|
| 80 |
+
C C46 1 0.67018298 0.31754120 0.15345820 1 2.150044 -1.2e-05 0.368128 0.726296 -7.4e-05 4.11048 0.0
|
| 81 |
+
C C47 1 0.51628510 0.84655936 0.16386449 1 2.102277 -1e-05 0.368698 0.728457 -7e-05 4.111436 0.0
|
| 82 |
+
O O48 1 0.06823434 0.37159730 0.73146655 1 -1.128314 0.136688 -0.311558 -0.568095 0.075411 2.65931 0.127
|
| 83 |
+
O O49 1 0.33670998 0.26861959 0.64009527 1 -1.123443 0.136665 -0.311681 -0.567768 0.075558 2.659259 0.127
|
| 84 |
+
O O50 1 0.69660752 0.35990377 0.62844277 1 -1.121823 0.136717 -0.311296 -0.567549 0.075415 2.65908 0.127
|
| 85 |
+
O O51 1 0.93176815 0.62840418 0.26853615 1 -1.128359 0.136686 -0.311627 -0.568182 0.075411 2.659297 0.127
|
| 86 |
+
O O52 1 0.66329841 0.73137878 0.35991103 1 -1.123461 0.136665 -0.311731 -0.567881 0.07556 2.659314 0.127
|
| 87 |
+
O O53 1 0.30339405 0.64008993 0.37155756 1 -1.12193 0.136719 -0.311367 -0.567666 0.075417 2.658945 0.127
|
| 88 |
+
O O54 1 0.27315528 0.63805463 0.19216167 1 -1.118563 0.135271 -0.352533 -0.58978 0.075386 2.566083 0.123
|
| 89 |
+
O O55 1 0.08127174 0.80788941 0.44599398 1 -1.115734 0.135686 -0.353173 -0.590513 0.075668 2.566303 0.123
|
| 90 |
+
O O56 1 0.63518097 0.55408607 0.36197325 1 -1.117663 0.135304 -0.352396 -0.588975 0.07541 2.567779 0.123
|
| 91 |
+
O O57 1 0.72684838 0.36194919 0.80784286 1 -1.118515 0.135267 -0.352644 -0.589997 0.075384 2.566408 0.123
|
| 92 |
+
O O58 1 0.91873490 0.19211130 0.55401996 1 -1.115776 0.135672 -0.353127 -0.590453 0.075659 2.566528 0.123
|
| 93 |
+
O O59 1 0.36482207 0.44590763 0.63802518 1 -1.117934 0.135299 -0.352413 -0.58898 0.075405 2.567849 0.123
|
| 94 |
+
O O60 1 0.37547299 0.46600349 0.84294003 1 -1.150115 0.073763 -0.298769 -0.533394 0.040489 2.339948 0.066
|
| 95 |
+
O O61 1 0.53242347 0.15710867 0.62291385 1 -1.128233 0.073954 -0.299369 -0.534072 0.04064 2.340305 0.066
|
| 96 |
+
O O62 1 0.90956600 0.37706535 0.53413874 1 -1.132204 0.073951 -0.298858 -0.532887 0.040605 2.339234 0.066
|
| 97 |
+
O O63 1 0.62453025 0.53399955 0.15706077 1 -1.15009 0.073754 -0.298773 -0.533408 0.040484 2.340064 0.066
|
| 98 |
+
O O64 1 0.46758060 0.84289282 0.37710095 1 -1.128146 0.073953 -0.299271 -0.53392 0.04064 2.340255 0.066
|
| 99 |
+
O O65 1 0.09044042 0.62292912 0.46586295 1 -1.132067 0.07395 -0.298808 -0.532797 0.040603 2.339151 0.066
|
| 100 |
+
O O66 1 0.16384970 0.23785562 0.42106146 1 -1.080739 0.017512 -0.164339 -0.366338 0.00968 2.369252 0.01
|
| 101 |
+
O O67 1 0.74353994 0.57906660 0.81680682 1 -1.105741 0.01736 -0.164973 -0.36805 0.009663 2.368838 0.01
|
| 102 |
+
O O68 1 0.92663769 0.18288785 0.76194704 1 -1.084942 0.017457 -0.16479 -0.367139 0.009634 2.367131 0.01
|
| 103 |
+
O O69 1 0.83615137 0.76213418 0.57893169 1 -1.081123 0.017514 -0.164387 -0.366395 0.009682 2.369038 0.01
|
| 104 |
+
O O70 1 0.25645485 0.42093722 0.18320244 1 -1.105981 0.017361 -0.165029 -0.368262 0.009664 2.36879 0.01
|
| 105 |
+
O O71 1 0.07337117 0.81711441 0.23806312 1 -1.085135 0.017457 -0.164767 -0.367174 0.009634 2.367242 0.01
|
| 106 |
+
O O72 1 0.25339968 0.26902535 0.29099730 1 -1.054021 0.004386 -0.165538 -0.338039 0.00218 2.170586 0.003
|
| 107 |
+
O O73 1 0.96231974 0.70921136 0.97830016 1 -1.060944 0.004404 -0.166213 -0.338987 0.002185 2.168594 0.003
|
| 108 |
+
O O74 1 0.98577233 0.02174703 0.73081422 1 -1.053922 0.004335 -0.166538 -0.339677 0.002153 2.167457 0.003
|
| 109 |
+
O O75 1 0.74656304 0.73097691 0.70899577 1 -1.053972 0.004386 -0.165643 -0.338266 0.00218 2.170449 0.003
|
| 110 |
+
O O76 1 0.03768806 0.29079479 0.02170574 1 -1.061029 0.004405 -0.166169 -0.33906 0.002186 2.168902 0.003
|
| 111 |
+
O O77 1 0.01418133 0.97822876 0.26913191 1 -1.054147 0.00433 -0.166268 -0.33947 0.00215 2.167248 0.003
|
| 112 |
+
O O78 1 0.54200439 0.15280837 0.36813220 1 -1.054176 2.8e-05 -0.165582 -0.334576 -0.000103 2.194834 0.0
|
| 113 |
+
O O79 1 0.17337180 0.63156678 0.78423016 1 -1.075239 2.6e-05 -0.1657 -0.334792 -0.000106 2.197737 0.0
|
| 114 |
+
O O80 1 0.38924064 0.21560303 0.84745214 1 -1.053767 2.5e-05 -0.165426 -0.335877 -0.000105 2.198321 0.0
|
| 115 |
+
O O81 1 0.45800428 0.84718532 0.63182929 1 -1.054316 2.8e-05 -0.16552 -0.334446 -0.000104 2.195493 0.0
|
| 116 |
+
O O82 1 0.82660870 0.36843548 0.21575876 1 -1.074983 2.6e-05 -0.165575 -0.334686 -0.000106 2.197693 0.0
|
| 117 |
+
O O83 1 0.61077681 0.78441324 0.15257578 1 -1.053611 2.5e-05 -0.165534 -0.335926 -0.000105 2.198056 0.0
|
| 118 |
+
O O84 1 0.75124819 0.17546931 0.26544482 1 -1.065509 -5e-06 -0.181388 -0.365292 -3.4e-05 2.180165 0.0
|
| 119 |
+
O O85 1 0.48515236 0.73446489 0.90966685 1 -1.078033 -5e-06 -0.18192 -0.365522 -3.4e-05 2.178604 0.0
|
| 120 |
+
O O86 1 0.57626774 0.09045352 0.82509927 1 -1.051721 -3e-06 -0.182596 -0.366592 -3.3e-05 2.178753 0.0
|
| 121 |
+
O O87 1 0.24877624 0.82456176 0.73453916 1 -1.065266 -5e-06 -0.181461 -0.365108 -3.4e-05 2.179443 0.0
|
| 122 |
+
O O88 1 0.51482502 0.26552802 0.09032617 1 -1.078235 -5e-06 -0.181792 -0.365388 -3.4e-05 2.178423 0.0
|
| 123 |
+
O O89 1 0.42372164 0.90954563 0.17489479 1 -1.051951 -3e-06 -0.182563 -0.366619 -3.3e-05 2.178948 0.0
|
qmof_database/relaxed_structures/qmof-855f474.cif
ADDED
|
@@ -0,0 +1,181 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_MnH27C30(N3O2)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 10.21201016
|
| 5 |
+
_cell_length_b 11.07414721
|
| 6 |
+
_cell_length_c 13.91000000
|
| 7 |
+
_cell_angle_alpha 107.69950647
|
| 8 |
+
_cell_angle_beta 95.82596522
|
| 9 |
+
_cell_angle_gamma 97.25636987
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural MnH27C30(N3O2)2
|
| 12 |
+
_chemical_formula_sum 'Mn2 H54 C60 N12 O8'
|
| 13 |
+
_cell_volume 1470.22528634
|
| 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 |
+
Mn Mn0 1 0.19253662 0.36119379 0.81862437 1 1.036381 -4.806775 1.877896 -4.665 0.857933 -4.733513 2.377262 -4.521 0.919973 -4.777504 2.310742 -4.585 1.460477 -4.55372 0.5879 0.808876 -4.690813 2.427721 -4.46
|
| 47 |
+
Mn Mn1 1 0.80746222 0.63880130 0.18137565 1 1.036417 4.806805 1.877781 4.665 0.857994 4.733527 2.377102 4.521 0.920034 4.777514 2.310584 4.585 1.460554 4.553518 0.588006 0.809087 4.690645 2.427521 4.46
|
| 48 |
+
H H2 1 0.83754598 0.02931027 0.65125347 1 0.103001 6.4e-05 0.947144 0.0 0.113911 -0.00013 1.007572 0.0 0.118178 -4e-05 1.004113 0.0 0.086309 -0.000513 0.099771 0.110927 -0.000213 1.009821 0.0
|
| 49 |
+
H H3 1 0.16245434 0.97069346 0.34874085 1 0.103008 -5.3e-05 0.947101 0.0 0.113924 0.00013 1.007523 0.0 0.118193 4e-05 1.004061 0.0 0.086339 0.000516 0.099793 0.110957 0.000215 1.009743 0.0
|
| 50 |
+
H H4 1 0.41727593 0.05225656 0.64633380 1 0.096978 0.000171 0.953005 0.0 0.10626 5.8e-05 1.016216 0.0 0.110704 0.000112 1.012222 0.0 0.081246 -0.000413 0.099657 0.103136 -2.5e-05 1.0189 0.0
|
| 51 |
+
H H5 1 0.58272620 0.94774621 0.35366689 1 0.096944 -0.000153 0.953027 0.0 0.106242 -5.8e-05 1.016221 0.0 0.110688 -0.000112 1.012225 0.0 0.081221 0.000416 0.099641 0.103135 2.7e-05 1.018878 0.0
|
| 52 |
+
H H6 1 0.71176378 0.37629779 0.82208441 1 0.096383 9.3e-05 0.985125 0.0 0.101905 -3.9e-05 1.059212 0.0 0.105889 2.2e-05 1.05542 0.0 0.101803 -0.000309 0.100673 0.09897 -0.000101 1.062139 0.0
|
| 53 |
+
H H7 1 0.28824114 0.62370402 0.17792057 1 0.096393 -8.8e-05 0.985151 0.0 0.101915 3.9e-05 1.059239 0.0 0.105881 -2.2e-05 1.055465 0.0 0.101526 0.000309 0.100668 0.098992 0.000101 1.062141 0.0
|
| 54 |
+
H H8 1 0.64281375 0.87032976 0.50579337 1 0.104542 1.2e-05 0.952632 0.0 0.126669 1.8e-05 1.013894 0.0 0.127652 1.4e-05 1.013799 0.0 0.031081 0.00011 0.090434 0.125959 2.9e-05 1.01393 0.0
|
| 55 |
+
H H9 1 0.35718165 0.12967397 0.49420202 1 0.104499 -1e-05 0.952717 0.0 0.126649 -1.8e-05 1.013947 0.0 0.127627 -1.4e-05 1.013855 0.0 0.031045 -0.000109 0.090444 0.125956 -2.8e-05 1.01396 0.0
|
| 56 |
+
H H10 1 0.48191568 0.85914642 0.54217598 1 0.103392 -4e-06 0.962269 0.0 0.125733 1e-06 1.02116 0.0 0.126954 1e-06 1.021595 0.0 0.027566 1e-06 0.089213 0.124745 1e-06 1.021003 0.0
|
| 57 |
+
H H11 1 0.51808301 0.14085924 0.45782228 1 0.103346 -0.0 0.962321 0.0 0.125704 -1e-06 1.021204 0.0 0.126913 -1e-06 1.021651 0.0 0.027631 1e-06 0.089207 0.124724 -0.0 1.021033 0.0
|
| 58 |
+
H H12 1 0.61609801 0.81852688 0.61188581 1 0.100288 3.5e-05 0.960594 0.0 0.120249 3.5e-05 1.026275 0.0 0.121003 3.8e-05 1.028 0.0 0.042191 7.1e-05 0.085453 0.119621 3.9e-05 1.025238 0.0
|
| 59 |
+
H H13 1 0.38389920 0.18147589 0.38810875 1 0.100288 -3.5e-05 0.960639 0.0 0.120254 -3.5e-05 1.026333 0.0 0.121008 -3.8e-05 1.028056 0.0 0.042168 -7e-05 0.085477 0.119631 -3.8e-05 1.025289 0.0
|
| 60 |
+
H H14 1 0.43701550 0.62078779 0.89462725 1 0.117723 0.000199 0.937068 0.0 0.126328 -0.000149 0.997945 0.0 0.129584 -6.1e-05 0.993827 0.0 0.201128 -0.000453 0.141299 0.123807 -0.000237 1.001172 0.0
|
| 61 |
+
H H15 1 0.56297628 0.37920633 0.10536770 1 0.117793 -0.000203 0.936994 0.0 0.126396 0.000149 0.997841 0.0 0.129651 6.1e-05 0.993727 0.0 0.201175 0.000452 0.141355 0.123877 0.000237 1.001055 0.0
|
| 62 |
+
H H16 1 0.04638789 0.58931775 0.96638244 1 0.112008 1.8e-05 0.973075 0.0 0.119401 -0.000164 1.037476 0.0 0.121997 -0.000117 1.035793 0.0 0.143882 -0.000392 0.121296 0.117561 -0.00021 1.038769 0.0
|
| 63 |
+
H H17 1 0.95361572 0.41068214 0.03362125 1 0.111978 -2.6e-05 0.973115 0.0 0.119402 0.000164 1.037455 0.0 0.121999 0.000117 1.035772 0.0 0.143902 0.000391 0.121311 0.117567 0.000209 1.038741 0.0
|
| 64 |
+
H H18 1 0.15794326 0.84870318 0.03073617 1 0.109799 -0.000249 0.958065 0.0 0.123189 -0.000332 1.014958 0.0 0.126162 -0.000258 1.013451 0.0 0.108821 -0.000819 0.120325 0.120607 -0.000527 1.0169 0.0
|
| 65 |
+
H H19 1 0.84206165 0.15129287 0.96926237 1 0.109764 0.000254 0.958072 0.0 0.123141 0.000332 1.014977 0.0 0.126121 0.000258 1.013463 0.0 0.108744 0.00082 0.120337 0.120585 0.000528 1.016876 0.0
|
| 66 |
+
H H20 1 0.43467194 0.93156376 0.14451914 1 0.113881 9e-06 0.970926 0.0 0.122011 -2.9e-05 1.036263 0.0 0.123755 -2.3e-05 1.037441 0.0 0.102165 -1e-05 0.107142 0.12061 -3.8e-05 1.035624 0.0
|
| 67 |
+
H H21 1 0.56532804 0.06843229 0.85547473 1 0.113839 -1e-06 0.970956 0.0 0.121998 2.9e-05 1.036272 0.0 0.123742 2.3e-05 1.037449 0.0 0.102472 1.1e-05 0.10714 0.120609 3.8e-05 1.035619 0.0
|
| 68 |
+
H H22 1 0.10369327 0.61074056 0.73806245 1 0.103799 0.000107 0.954026 0.0 0.113428 -0.000127 1.01392 0.0 0.115393 -3.6e-05 1.014076 0.0 0.111976 -0.000711 0.118119 0.111993 -0.000234 1.013949 0.0
|
| 69 |
+
H H23 1 0.89631098 0.38925741 0.26193939 1 0.1038 -0.000108 0.954014 0.0 0.113449 0.000126 1.013876 0.0 0.115411 3.6e-05 1.014031 0.0 0.111969 0.00071 0.118086 0.112008 0.000233 1.013921 0.0
|
| 70 |
+
H H24 1 0.12749187 0.61884332 0.54128819 1 0.117681 -0.000294 0.944179 0.0 0.131285 -0.000464 0.996341 0.0 0.134078 -0.000346 0.995138 0.0 0.121763 -0.000955 0.125693 0.129142 -0.000607 0.997456 0.0
|
| 71 |
+
H H25 1 0.87250894 0.38115753 0.45871553 1 0.117603 0.000285 0.944209 0.0 0.131231 0.000464 0.996341 0.0 0.134022 0.000347 0.995138 0.0 0.121754 0.000954 0.125696 0.129101 0.000607 0.997434 0.0
|
| 72 |
+
H H26 1 0.24438052 0.27835916 0.57471941 1 0.098009 0.000312 0.944436 0.0 0.105235 8.4e-05 1.011467 0.0 0.108003 0.000148 1.007898 0.0 0.123957 -0.000396 0.13839 0.103076 9e-06 1.01422 0.0
|
| 73 |
+
H H27 1 0.75562128 0.72164170 0.42527863 1 0.098017 -0.000314 0.94441 0.0 0.105228 -8.4e-05 1.011464 0.0 0.107994 -0.000148 1.007896 0.0 0.123984 0.000395 0.138373 0.10307 -9e-06 1.014215 0.0
|
| 74 |
+
H H28 1 0.36580166 0.47189884 0.24056532 1 0.126945 -0.000152 0.981244 0.0 0.133951 -0.00018 1.047777 0.0 0.13788 -0.000176 1.045189 0.0 0.150772 2.4e-05 0.108373 0.131033 -0.000177 1.049785 0.0
|
| 75 |
+
H H29 1 0.63419784 0.52810009 0.75943568 1 0.126895 0.000154 0.981271 0.0 0.133912 0.00018 1.047796 0.0 0.137837 0.000176 1.045209 0.0 0.150727 -2.4e-05 0.108343 0.130999 0.000177 1.049798 0.0
|
| 76 |
+
H H30 1 0.06024276 0.22772699 0.39616478 1 0.109116 -2.4e-05 0.934839 0.0 0.123428 -4.6e-05 0.988199 0.0 0.126391 -2.6e-05 0.986962 0.0 0.074296 -0.000139 0.111057 0.121244 -7e-05 0.989203 0.0
|
| 77 |
+
H H31 1 0.93975560 0.77227674 0.60383730 1 0.109142 2.5e-05 0.93483 0.0 0.123433 4.6e-05 0.988202 0.0 0.126396 2.6e-05 0.986967 0.0 0.074383 0.000139 0.111081 0.121249 7e-05 0.989201 0.0
|
| 78 |
+
H H32 1 0.99332891 0.11892123 0.11812313 1 0.102331 -1e-06 0.971135 0.0 0.11684 -2e-06 1.044601 0.0 0.11812 -9e-06 1.045137 0.0 0.049168 7e-06 0.087857 0.115926 -1e-06 1.044198 0.0
|
| 79 |
+
H H33 1 0.00666518 0.88108058 0.88188104 1 0.102393 4e-06 0.971119 0.0 0.116906 1e-06 1.044566 0.0 0.118187 1e-05 1.045105 0.0 0.048957 -6e-06 0.087873 0.115994 1e-06 1.044161 0.0
|
| 80 |
+
H H34 1 0.95025662 0.09393051 0.23244466 1 0.116558 -2.9e-05 0.93276 0.0 0.141706 -4.2e-05 0.984877 0.0 0.143268 -4.2e-05 0.984096 0.0 0.060463 1.2e-05 0.097703 0.140536 -3.5e-05 0.985392 0.0
|
| 81 |
+
H H35 1 0.04973961 0.90607226 0.76756062 1 0.116526 3.5e-05 0.932693 0.0 0.14167 4.2e-05 0.984841 0.0 0.143232 4.2e-05 0.984062 0.0 0.060602 -1.1e-05 0.097729 0.140507 3.5e-05 0.985348 0.0
|
| 82 |
+
H H36 1 0.08282765 0.02703419 0.17772808 1 0.113823 -4.8e-05 0.945061 0.0 0.13463 -4.5e-05 1.009155 0.0 0.135549 -5e-05 1.00939 0.0 0.05977 -5e-06 0.094096 0.133703 -8.1e-05 1.00936 0.0
|
| 83 |
+
H H37 1 0.91716397 0.97296474 0.82227520 1 0.11383 4.8e-05 0.945098 0.0 0.134633 4.5e-05 1.009183 0.0 0.135553 5.1e-05 1.009421 0.0 0.059805 6e-06 0.094121 0.133712 8.2e-05 1.009385 0.0
|
| 84 |
+
H H38 1 0.33138121 0.67299149 0.44908452 1 0.111896 -1.4e-05 0.939114 0.0 0.134556 -3.7e-05 0.998005 0.0 0.135166 -2.1e-05 0.998758 0.0 0.03121 -6.6e-05 0.09583 0.134059 -5.1e-05 0.997559 0.0
|
| 85 |
+
H H39 1 0.66862436 0.32700840 0.55091645 1 0.111882 1.1e-05 0.9391 0.0 0.134531 3.7e-05 0.998004 0.0 0.135141 2.1e-05 0.998757 0.0 0.03117 6.6e-05 0.095817 0.134039 5.1e-05 0.997553 0.0
|
| 86 |
+
H H40 1 0.47209590 0.60684201 0.40796882 1 0.11865 -6.5e-05 0.94144 0.0 0.141829 -8.4e-05 0.998823 0.0 0.142634 -8.5e-05 0.999666 0.0 0.057532 3.2e-05 0.097264 0.141098 -7.4e-05 0.998445 0.0
|
| 87 |
+
H H41 1 0.52790573 0.39315788 0.59203329 1 0.118627 7e-05 0.941452 0.0 0.141787 8.4e-05 0.998859 0.0 0.142601 8.5e-05 0.99969 0.0 0.057538 -3.1e-05 0.09725 0.141065 7.4e-05 0.998468 0.0
|
| 88 |
+
H H42 1 0.41554346 0.59168898 0.52191207 1 0.108971 9e-06 0.94947 0.0 0.129305 9e-06 1.011051 0.0 0.130825 9e-06 1.011044 0.0 0.040487 -7e-06 0.091834 0.128182 8e-06 1.011061 0.0
|
| 89 |
+
H H43 1 0.58445949 0.40831283 0.47808772 1 0.108976 -6e-06 0.949421 0.0 0.129301 -9e-06 1.011028 0.0 0.130819 -9e-06 1.011023 0.0 0.040501 8e-06 0.091822 0.128174 -7e-06 1.011044 0.0
|
| 90 |
+
H H44 1 0.18484182 0.45070575 0.08275333 1 0.109301 0.000171 0.950249 0.0 0.115214 -5.2e-05 1.020052 0.0 0.118689 -4e-05 1.015352 0.0 0.18221 -0.000125 0.139755 0.112543 -9.7e-05 1.023674 0.0
|
| 91 |
+
H H45 1 0.81515932 0.54929703 0.91725087 1 0.109271 -0.000175 0.95033 0.0 0.115214 5.2e-05 1.020098 0.0 0.118689 4e-05 1.015396 0.0 0.181996 0.000124 0.139746 0.112549 9.6e-05 1.023713 0.0
|
| 92 |
+
H H46 1 0.24327185 0.10189006 0.87483168 1 0.112562 0.000148 0.941637 0.0 0.123572 -5.9e-05 0.996895 0.0 0.126212 1.6e-05 0.995761 0.0 0.158606 -0.000585 0.122486 0.121634 -0.000133 0.997873 0.0
|
| 93 |
+
H H47 1 0.75672091 0.89810407 0.12516909 1 0.112592 -0.000146 0.941653 0.0 0.123575 5.9e-05 0.996946 0.0 0.126216 -1.7e-05 0.995809 0.0 0.158602 0.000585 0.122497 0.121634 0.000133 0.997929 0.0
|
| 94 |
+
H H48 1 0.24896034 0.07584972 0.06899154 1 0.102071 -0.000242 0.987186 0.0 0.111439 -0.000398 1.051459 0.0 0.113784 -0.000292 1.050982 0.0 0.099386 -0.000933 0.114255 0.109431 -0.000594 1.052364 0.0
|
| 95 |
+
H H49 1 0.75103342 0.92415017 0.93101142 1 0.10204 0.000242 0.987128 0.0 0.111422 0.000399 1.051394 0.0 0.113771 0.000292 1.050915 0.0 0.099434 0.000933 0.114254 0.109419 0.000594 1.052287 0.0
|
| 96 |
+
H H50 1 0.70600003 0.20706928 0.21906169 1 0.106364 -7e-06 0.965919 0.0 0.123525 -5e-06 1.033772 0.0 0.124802 -1.1e-05 1.03411 0.0 0.067577 8.4e-05 0.090633 0.122618 9e-06 1.033491 0.0
|
| 97 |
+
H H51 1 0.29399832 0.79292869 0.78093324 1 0.106367 1.1e-05 0.965841 0.0 0.123524 5e-06 1.033712 0.0 0.1248 1.1e-05 1.034051 0.0 0.067578 -8.3e-05 0.090663 0.122618 -8e-06 1.033428 0.0
|
| 98 |
+
H H52 1 0.59391337 0.10442181 0.26211969 1 0.116509 1e-05 0.95439 0.0 0.140708 2.3e-05 1.009381 0.0 0.141752 1.8e-05 1.009432 0.0 0.044074 3.9e-05 0.095212 0.139787 2.4e-05 1.009494 0.0
|
| 99 |
+
H H53 1 0.40608860 0.89558000 0.73787572 1 0.116495 -8e-06 0.954408 0.0 0.140699 -2.3e-05 1.009397 0.0 0.141742 -1.8e-05 1.009445 0.0 0.043954 -3.6e-05 0.095214 0.139783 -2.2e-05 1.009504 0.0
|
| 100 |
+
H H54 1 0.54462862 0.24131522 0.23708782 1 0.115692 5e-06 0.932935 0.0 0.137498 -5e-06 0.992271 0.0 0.138533 -4e-06 0.992555 0.0 0.050011 6.6e-05 0.095408 0.136776 2e-06 0.991971 0.0
|
| 101 |
+
H H55 1 0.45537547 0.75868179 0.76290586 1 0.115737 0.0 0.932818 0.0 0.137549 4e-06 0.992149 0.0 0.138584 4e-06 0.992436 0.0 0.04994 -6.5e-05 0.095435 0.136831 -1e-06 0.991844 0.0
|
| 102 |
+
C C56 1 0.93224037 0.27146556 0.77464756 1 0.613619 -0.004044 3.953007 -0.002 0.570239 -0.008027 4.236388 -0.005 0.603756 -0.006453 4.232218 -0.004 1.556002 -0.008058 0.189944 0.547346 -0.009719 4.237743 -0.006
|
| 103 |
+
C C57 1 0.06776258 0.72853625 0.22535152 1 0.613626 0.004024 3.952761 0.002 0.570252 0.008025 4.23615 0.005 0.603773 0.006452 4.231976 0.004 1.556043 0.008086 0.18998 0.547367 0.009742 4.2375 0.006
|
| 104 |
+
C C58 1 0.78901879 0.20863504 0.73990844 1 -0.064828 0.002209 3.805223 0.002 -0.038892 0.001358 4.039945 0.001 -0.046296 0.001701 4.062339 0.002 -0.027078 0.000505 -0.025471 -0.034695 0.000876 4.02578 0.001
|
| 105 |
+
C C59 1 0.21098301 0.79136581 0.26008960 1 -0.064746 -0.002025 3.805156 -0.002 -0.038829 -0.001354 4.039891 -0.001 -0.046234 -0.001704 4.062276 -0.002 -0.027264 -0.000469 -0.025397 -0.034612 -0.000848 4.025711 -0.001
|
| 106 |
+
C C60 1 0.75619386 0.08133615 0.67502648 1 -0.135765 -0.002693 3.704938 -0.002 -0.167106 -0.003315 3.945578 -0.003 -0.166602 -0.002771 3.963763 -0.002 -0.086334 -0.004042 -0.091162 -0.166521 -0.003075 3.932848 -0.002
|
| 107 |
+
C C61 1 0.24380597 0.91866470 0.32497069 1 -0.135821 0.002485 3.704867 0.002 -0.167157 0.003318 3.945515 0.003 -0.166651 0.002767 3.963696 0.002 -0.086323 0.004139 -0.091173 -0.166525 0.003152 3.932738 0.002
|
| 108 |
+
C C62 1 0.62266519 0.02253683 0.64064609 1 0.123891 0.001307 3.784948 0.001 0.154989 0.000614 4.022247 0.001 0.153681 0.000829 4.047703 0.001 0.033887 0.000645 -0.018458 0.155655 0.000518 4.004572 0.001
|
| 109 |
+
C C63 1 0.37733284 0.97746499 0.35935262 1 0.123984 -0.001125 3.784935 -0.001 0.155047 -0.000619 4.022271 -0.001 0.15374 -0.000823 4.047721 -0.001 0.033867 -0.000656 -0.018416 0.155721 -0.000526 4.004583 -0.001
|
| 110 |
+
C C64 1 0.52235951 0.09450818 0.67212547 1 -0.142348 -0.002346 3.72376 -0.002 -0.173694 -0.002811 3.971308 -0.002 -0.173557 -0.002371 3.989537 -0.002 -0.150972 -0.00351 -0.091526 -0.17292 -0.002542 3.95854 -0.002
|
| 111 |
+
C C65 1 0.47764148 0.90549940 0.32787629 1 -0.142258 0.002115 3.723976 0.002 -0.173615 0.002814 3.971517 0.002 -0.173479 0.002367 3.98975 0.002 -0.150373 0.003599 -0.091381 -0.172795 0.002612 3.958702 0.002
|
| 112 |
+
C C66 1 0.55366084 0.22232803 0.73687333 1 -0.066246 0.001281 3.788193 0.001 -0.040477 0.000847 4.023772 0.001 -0.047985 0.001215 4.045974 0.001 -0.055588 -0.000259 -0.024573 -0.035907 0.00037 4.009494 0.0
|
| 113 |
+
C C67 1 0.44634195 0.77767858 0.26312978 1 -0.066273 -0.001077 3.788347 -0.001 -0.040509 -0.000843 4.023904 -0.001 -0.04802 -0.001215 4.046108 -0.001 -0.056256 0.000291 -0.024566 -0.03592 -0.000344 4.009607 0.0
|
| 114 |
+
C C68 1 0.68719514 0.27805638 0.77089401 1 -0.080757 -0.0018 3.734373 -0.002 -0.120156 -0.002159 3.986023 -0.002 -0.118561 -0.001849 4.005495 -0.002 -0.006655 -0.004606 -0.085654 -0.121312 -0.003414 3.974004 -0.003
|
| 115 |
+
C C69 1 0.31280847 0.72194928 0.22910820 1 -0.080802 0.001598 3.734367 0.002 -0.120195 0.002149 3.985996 0.002 -0.118589 0.001857 4.005485 0.002 -0.006029 0.004602 -0.085657 -0.121341 0.003411 3.973946 0.003
|
| 116 |
+
C C70 1 0.44621748 0.30069894 0.76982915 1 0.620331 -0.004303 3.95687 -0.003 0.574341 -0.00819 4.24966 -0.006 0.608019 -0.00647 4.244069 -0.004 1.550676 -0.008383 0.194952 0.551294 -0.009967 4.252261 -0.007
|
| 117 |
+
C C71 1 0.55378333 0.69930191 0.23017529 1 0.620304 0.00426 3.95689 0.003 0.574338 0.008191 4.249662 0.006 0.608017 0.006471 4.244073 0.004 1.550784 0.008403 0.194902 0.5513 0.009987 4.252249 0.007
|
| 118 |
+
C C72 1 0.58873615 0.88539148 0.57172390 1 -0.332248 -2.8e-05 3.746004 0.0 -0.414533 5e-06 3.983109 0.0 -0.417205 -3e-06 3.994758 0.0 -0.045472 1e-05 -0.241936 -0.412331 4.1e-05 3.97506 0.0
|
| 119 |
+
C C73 1 0.41126204 0.11461130 0.42827218 1 -0.33221 4e-05 3.74612 0.0 -0.414534 -6e-06 3.983235 0.0 -0.417193 3e-06 3.994895 0.0 -0.045478 -6e-06 -0.241983 -0.412339 -3.8e-05 3.975145 0.0
|
| 120 |
+
C C74 1 0.34528706 0.64688387 0.92168086 1 0.181295 -0.0066 3.608543 -0.006 0.119969 -0.008953 3.873782 -0.008 0.135026 -0.007636 3.883775 -0.007 0.937418 -0.012434 0.153809 0.109939 -0.010524 3.866714 -0.009
|
| 121 |
+
C C75 1 0.65470833 0.35310833 0.07831389 1 0.181266 0.006662 3.608518 0.006 0.120001 0.008954 3.873708 0.008 0.13506 0.007637 3.883698 0.007 0.937088 0.012425 0.153872 0.109981 0.010514 3.866631 0.009
|
| 122 |
+
C C76 1 0.14381271 0.63505750 0.96063816 1 0.019421 -0.002425 3.733596 -0.003 -0.015998 -0.00388 4.003801 -0.004 -0.012762 -0.003317 4.022512 -0.004 0.496097 -0.005891 0.004792 -0.018521 -0.004478 3.991316 -0.005
|
| 123 |
+
C C77 1 0.85618941 0.36493951 0.03936113 1 0.019467 0.002501 3.73367 0.003 -0.015956 0.003879 4.003886 0.004 -0.012721 0.003318 4.0226 0.004 0.495998 0.005889 0.004794 -0.01847 0.004476 3.991379 0.005
|
| 124 |
+
C C78 1 0.19707229 0.76317435 0.99241130 1 -0.073881 0.001182 3.680913 0.001 -0.114596 0.000189 3.941171 0.0 -0.11422 0.000657 3.95993 0.0 0.189398 -0.000526 -0.005126 -0.114662 -0.00018 3.929115 0.0
|
| 125 |
+
C C79 1 0.80293032 0.23682554 0.00758369 1 -0.073803 -0.001248 3.680832 -0.001 -0.114502 -0.00019 3.941108 0.0 -0.114133 -0.000656 3.959868 0.0 0.189336 0.000527 -0.00507 -0.114564 0.00018 3.928987 0.0
|
| 126 |
+
C C80 1 0.41527782 0.88568368 0.98184239 1 0.119068 0.000252 3.764352 0.0 0.103445 0.00011 4.016887 0.0 0.107221 0.000197 4.039583 0.0 0.290129 0.000298 0.091789 0.100664 0.000106 4.001773 0.0
|
| 127 |
+
C C81 1 0.58472659 0.11430948 0.01814967 1 0.118916 -0.000238 3.764373 0.0 0.103208 -0.000108 4.017037 0.0 0.106937 -0.000199 4.039796 0.0 0.290425 -0.000326 0.091622 0.100456 -0.000129 4.001879 0.0
|
| 128 |
+
C C82 1 0.46316341 0.96390464 0.08178800 1 -0.184915 -0.000703 3.723535 -0.001 -0.212424 -0.000714 3.978307 -0.001 -0.215315 -0.000629 3.998013 0.0 0.021015 -0.001125 -0.086262 -0.210447 -0.000911 3.965394 -0.001
|
| 129 |
+
C C83 1 0.53684133 0.03609045 0.91820527 1 -0.184695 0.000674 3.723539 0.001 -0.212211 0.000712 3.978334 0.001 -0.21509 0.000633 3.998058 0.0 0.021148 0.001109 -0.086131 -0.210234 0.000898 3.965378 0.001
|
| 130 |
+
C C84 1 0.54927315 0.08035190 0.10267737 1 0.086889 0.000628 3.749419 0.001 0.10583 0.000565 3.995331 0.001 0.105539 0.000524 4.018654 0.0 -0.014089 0.001051 -0.004771 0.105834 0.000803 3.979688 0.001
|
| 131 |
+
C C85 1 0.45072406 0.91965088 0.89731936 1 0.086772 -0.000614 3.749526 -0.001 0.105676 -0.000567 3.995451 -0.001 0.105374 -0.000523 4.018758 0.0 -0.014662 -0.001054 -0.00488 0.105697 -0.000806 3.979799 -0.001
|
| 132 |
+
C C86 1 0.13861969 0.54400188 0.67517802 1 0.006103 -0.001385 3.754778 -0.002 -0.026289 -0.002648 4.023511 -0.003 -0.024145 -0.002068 4.043772 -0.003 0.389916 -0.00494 0.003035 -0.027865 -0.003276 4.00972 -0.004
|
| 133 |
+
C C87 1 0.86138555 0.45599609 0.32482533 1 0.006094 0.001346 3.75474 0.002 -0.0263 0.002649 4.023518 0.003 -0.024151 0.00207 4.043773 0.003 0.389806 0.004938 0.003016 -0.027873 0.003274 4.009715 0.004
|
| 134 |
+
C C88 1 0.14976933 0.55002176 0.57906411 1 -0.076553 0.00029 3.690614 0.0 -0.118487 -0.000389 3.954158 0.0 -0.117295 5e-06 3.972401 0.0 0.303889 -0.001037 -0.004017 -0.119153 -0.000716 3.94193 0.0
|
| 135 |
+
C C89 1 0.85022836 0.44997813 0.42093843 1 -0.076575 -0.00022 3.690678 0.0 -0.118519 0.000388 3.954213 0.0 -0.117324 -6e-06 3.972453 0.0 0.303693 0.001037 -0.004038 -0.119172 0.000716 3.941934 0.0
|
| 136 |
+
C C90 1 0.20923181 0.36991074 0.59391872 1 0.168645 -0.003059 3.641884 -0.003 0.109725 -0.005366 3.905424 -0.005 0.123397 -0.004441 3.917429 -0.004 0.988178 -0.007894 0.149906 0.100601 -0.006354 3.897298 -0.006
|
| 137 |
+
C C91 1 0.79076966 0.63008819 0.40608027 1 0.168624 0.003054 3.641704 0.003 0.109728 0.005367 3.905275 0.005 0.123399 0.004442 3.91728 0.004 0.988224 0.007893 0.149946 0.100608 0.006354 3.897148 0.006
|
| 138 |
+
C C92 1 0.20761702 0.39493126 0.42176959 1 0.110068 -0.00052 3.78242 0.0 0.093154 -0.000725 4.039681 -0.001 0.096886 -0.000556 4.063339 0.0 0.291238 -0.001073 0.087245 0.090624 -0.00097 4.023819 -0.001
|
| 139 |
+
C C93 1 0.79238298 0.60507055 0.57823286 1 0.11022 0.000517 3.782261 0.0 0.093349 0.000728 4.039456 0.001 0.097081 0.000557 4.063115 0.0 0.290778 0.001073 0.087334 0.090817 0.00097 4.02359 0.001
|
| 140 |
+
C C94 1 0.29532704 0.46717752 0.38066459 1 0.094318 -3.2e-05 3.741397 0.0 0.113158 -0.000145 3.986908 0.0 0.113212 -8.5e-05 4.010124 0.0 0.010465 -0.000155 -0.004199 0.113131 -0.00015 3.971462 0.0
|
| 141 |
+
C C95 1 0.70467296 0.53282430 0.61933787 1 0.094323 3.2e-05 3.741337 0.0 0.113154 0.000143 3.986831 0.0 0.113206 8.4e-05 4.010051 0.0 0.010496 0.000155 -0.00414 0.113119 0.00015 3.971391 0.0
|
| 142 |
+
C C96 1 0.29708296 0.41962209 0.27550282 1 -0.183199 -9.7e-05 3.692481 0.0 -0.211333 -0.00019 3.943376 0.0 -0.215066 -0.000169 3.962718 0.0 0.02427 -0.000243 -0.084474 -0.20902 -0.000235 3.930793 0.0
|
| 143 |
+
C C97 1 0.70291834 0.58037587 0.72450024 1 -0.183185 9.9e-05 3.692483 0.0 -0.211327 0.000189 3.943414 0.0 -0.215056 0.000173 3.962754 0.0 0.02428 0.000244 -0.084461 -0.209006 0.000236 3.930813 0.0
|
| 144 |
+
C C98 1 0.21338433 0.30690433 0.21422091 1 0.124165 -0.000407 3.751271 0.0 0.110133 -0.00053 3.998827 0.0 0.11435 -0.000381 4.021561 0.0 0.320723 -0.000681 0.092929 0.107186 -0.000684 3.983535 -0.001
|
| 145 |
+
C C99 1 0.78661501 0.69309364 0.78578200 1 0.124242 0.000386 3.751083 0.0 0.110189 0.000534 3.998713 0.0 0.114405 0.000376 4.021447 0.0 0.320811 0.000683 0.092932 0.107242 0.000685 3.983399 0.001
|
| 146 |
+
C C100 1 0.12709266 0.23280011 0.25540247 1 0.084465 -0.000155 3.752985 0.0 0.106089 -0.000296 3.995836 0.0 0.105826 -0.000224 4.019666 0.0 -0.011076 -0.00053 -0.006032 0.106148 -0.000434 3.979744 0.0
|
| 147 |
+
C C101 1 0.87290225 0.76720074 0.74459937 1 0.084478 0.000183 3.752905 0.0 0.106065 0.000295 3.995806 0.0 0.105802 0.000226 4.019642 0.0 -0.011351 0.00053 -0.006068 0.106129 0.000434 3.979702 0.0
|
| 148 |
+
C C102 1 0.12759565 0.27986340 0.36073136 1 -0.194749 2e-05 3.7566 0.0 -0.224568 -7.1e-05 4.014764 0.0 -0.228798 -2.7e-05 4.03628 0.0 -0.029146 -0.000146 -0.089745 -0.221711 -0.000113 4.000221 0.0
|
| 149 |
+
C C103 1 0.87240434 0.72013841 0.63927253 1 -0.194809 -3.4e-05 3.756554 0.0 -0.224591 7e-05 4.01469 0.0 -0.228824 2.6e-05 4.03621 0.0 -0.028743 0.000146 -0.089753 -0.22173 0.000114 4.000133 0.0
|
| 150 |
+
C C104 1 0.03367397 0.11236694 0.19220956 1 -0.330946 -7.4e-05 3.743499 0.0 -0.415749 -9.1e-05 3.987539 0.0 -0.417406 -8.8e-05 3.996814 0.0 -0.079817 -5e-05 -0.238994 -0.414302 -0.000118 3.981224 0.0
|
| 151 |
+
C C105 1 0.96631996 0.88763392 0.80779436 1 -0.331003 5.8e-05 3.743463 0.0 -0.41582 9e-05 3.987615 0.0 -0.417463 8.8e-05 3.996855 0.0 -0.07978 5.1e-05 -0.239065 -0.414379 0.000119 3.981284 0.0
|
| 152 |
+
C C106 1 0.38366398 0.59070473 0.44389340 1 -0.327832 -2.2e-05 3.730007 0.0 -0.411795 -7.6e-05 3.971673 0.0 -0.413754 -5.7e-05 3.981917 0.0 -0.038443 -8.2e-05 -0.237086 -0.410173 -9.4e-05 3.96467 0.0
|
| 153 |
+
C C107 1 0.61633667 0.40929516 0.55610720 1 -0.327805 1.4e-05 3.72988 0.0 -0.411741 7.6e-05 3.971534 0.0 -0.413707 5.7e-05 3.981774 0.0 -0.038392 8.2e-05 -0.237065 -0.410123 9.4e-05 3.964518 0.0
|
| 154 |
+
C C108 1 0.20351292 0.35313524 0.05034948 1 0.177616 -0.004162 3.610793 -0.004 0.119224 -0.006598 3.874714 -0.006 0.132951 -0.005536 3.886394 -0.005 0.951143 -0.009278 0.155888 0.10989 -0.007768 3.867177 -0.007
|
| 155 |
+
C C109 1 0.79648281 0.64686465 0.94965435 1 0.17769 0.004198 3.611019 0.005 0.1193 0.006597 3.874889 0.006 0.133026 0.005538 3.886572 0.005 0.951543 0.009276 0.155915 0.109986 0.007766 3.86732 0.007
|
| 156 |
+
C C110 1 0.23074351 0.16946209 0.94681269 1 0.012641 -0.001391 3.738895 -0.002 -0.020072 -0.002724 4.004279 -0.003 -0.018031 -0.002167 4.024639 -0.003 0.343337 -0.004883 0.004659 -0.021581 -0.003276 3.990397 -0.003
|
| 157 |
+
C C111 1 0.76925435 0.83053877 0.05319009 1 0.012626 0.001377 3.738906 0.002 -0.02007 0.002723 4.004296 0.003 -0.018026 0.002171 4.024648 0.003 0.343313 0.004883 0.004632 -0.021584 0.003275 3.990426 0.003
|
| 158 |
+
C C112 1 0.23190966 0.15452532 0.04124328 1 -0.081323 0.000447 3.704762 0.0 -0.120307 -0.000327 3.963469 0.0 -0.119596 0.000104 3.983302 0.0 0.3131 -0.001064 -0.00839 -0.12043 -0.0007 3.950034 0.0
|
| 159 |
+
C C113 1 0.76808475 0.84547265 0.95876070 1 -0.081281 -0.00043 3.704896 0.0 -0.120275 0.000326 3.963572 0.0 -0.119569 -0.000102 3.983407 0.0 0.313159 0.001067 -0.00842 -0.120385 0.000702 3.950098 0.0
|
| 160 |
+
C C114 1 0.60150338 0.16232147 0.21085407 1 -0.331852 -5.2e-05 3.72833 0.0 -0.413062 -7e-06 3.963399 0.0 -0.4148 -2.3e-05 3.972893 0.0 -0.072823 5.3e-05 -0.238652 -0.411574 1.4e-05 3.956903 0.0
|
| 161 |
+
C C115 1 0.39849842 0.83767939 0.78914325 1 -0.331923 3e-05 3.72822 0.0 -0.413124 9e-06 3.9633 0.0 -0.414861 2.3e-05 3.972794 0.0 -0.072541 -5.1e-05 -0.238716 -0.41164 -1.3e-05 3.956786 0.0
|
| 162 |
+
N N116 1 0.23680157 0.56382721 0.91685615 1 -0.37007 -0.025647 3.232317 -0.009 -0.301479 -0.030886 3.527569 -0.008 -0.32259 -0.027358 3.540408 -0.006 -1.225071 -0.050833 -0.33975 -0.28588 -0.033823 3.518284 -0.01
|
| 163 |
+
N N117 1 0.76319841 0.43616884 0.08314059 1 -0.370202 0.025603 3.232254 0.009 -0.30167 0.030887 3.527564 0.008 -0.322779 0.027359 3.540397 0.006 -1.224825 0.050818 -0.339852 -0.286099 0.033821 3.518306 0.01
|
| 164 |
+
N N118 1 0.32512313 0.76973154 0.96665309 1 -0.102974 -0.001184 3.622036 -0.001 -0.010596 -0.002527 3.835104 -0.002 -0.025433 -0.001917 3.860956 -0.002 -1.274859 -0.005207 -0.232193 -0.00072 -0.003159 3.817497 -0.003
|
| 165 |
+
N N119 1 0.67487849 0.23026259 0.03333971 1 -0.102917 0.001161 3.621998 0.001 -0.01054 0.002528 3.835095 0.002 -0.025364 0.001913 3.860959 0.002 -1.274617 0.005201 -0.232211 -0.000667 0.003157 3.817461 0.003
|
| 166 |
+
N N120 1 0.17693359 0.43208285 0.68352634 1 -0.347057 -0.025584 3.231314 -0.013 -0.280022 -0.030191 3.515054 -0.013 -0.299967 -0.027362 3.530148 -0.011 -1.224435 -0.048536 -0.330531 -0.265644 -0.032901 3.504568 -0.015
|
| 167 |
+
N N121 1 0.82307034 0.56791319 0.31647357 1 -0.346943 0.025584 3.231152 0.013 -0.279953 0.030189 3.514938 0.013 -0.299898 0.027359 3.53003 0.011 -1.224482 0.048522 -0.330455 -0.26561 0.032888 3.504493 0.015
|
| 168 |
+
N N122 1 0.19484835 0.43822769 0.52762978 1 -0.100688 -0.000922 3.626803 -0.001 -0.008718 -0.002043 3.840498 -0.002 -0.023567 -0.001571 3.866714 -0.002 -1.257433 -0.004004 -0.231832 0.001076 -0.00254 3.822737 -0.002
|
| 169 |
+
N N123 1 0.80515280 0.56177509 0.47237299 1 -0.100716 0.000915 3.626835 0.001 -0.008761 0.002044 3.840519 0.002 -0.023608 0.00157 3.866734 0.002 -1.257034 0.004003 -0.231888 0.001043 0.00254 3.822731 0.002
|
| 170 |
+
N N124 1 0.21465560 0.27205284 0.10689879 1 -0.093674 -0.001087 3.606186 -0.001 -0.000932 -0.002235 3.813657 -0.002 -0.015898 -0.001731 3.839772 -0.002 -1.290023 -0.004371 -0.229922 0.009138 -0.002734 3.795848 -0.003
|
| 171 |
+
N N125 1 0.78534620 0.72794801 0.89310572 1 -0.093773 0.001059 3.606404 0.001 -0.001026 0.002238 3.813871 0.002 -0.015991 0.001723 3.839989 0.002 -1.289989 0.004372 -0.229878 0.009054 0.002734 3.796024 0.003
|
| 172 |
+
N N126 1 0.21240062 0.29319019 0.95358520 1 -0.352851 -0.026789 3.217193 -0.013 -0.286274 -0.031917 3.505063 -0.013 -0.306736 -0.028696 3.519591 -0.011 -1.222524 -0.052001 -0.333972 -0.27141 -0.034909 3.495122 -0.015
|
| 173 |
+
N N127 1 0.78759724 0.70681066 0.04641901 1 -0.352926 0.026782 3.217267 0.013 -0.286361 0.031917 3.505145 0.013 -0.306823 0.028699 3.519672 0.011 -1.222722 0.051983 -0.333985 -0.271531 0.034899 3.495233 0.015
|
| 174 |
+
O O128 1 0.02276944 0.20357730 0.74704672 1 -0.633147 -0.031715 1.946214 -0.026 -0.575397 -0.035929 2.182438 -0.027 -0.605069 -0.031059 2.172015 -0.023 -1.182986 -0.059292 -0.331173 -0.552817 -0.040394 2.189278 -0.032
|
| 175 |
+
O O129 1 0.97723384 0.79642643 0.25295787 1 -0.633167 0.03172 1.946048 0.026 -0.575429 0.035928 2.182271 0.027 -0.605099 0.031053 2.171847 0.023 -1.182954 0.059298 -0.331161 -0.552834 0.0404 2.189091 0.032
|
| 176 |
+
O O130 1 0.95957591 0.38936890 0.82915544 1 -0.643072 -0.019643 1.931191 -0.015 -0.590503 -0.028388 2.172264 -0.022 -0.618911 -0.024566 2.164809 -0.019 -1.204025 -0.044222 -0.323079 -0.568948 -0.032255 2.175938 -0.026
|
| 177 |
+
O O131 1 0.04042949 0.61063003 0.17084240 1 -0.64311 0.019661 1.93106 0.015 -0.590511 0.028384 2.172059 0.022 -0.618919 0.024564 2.1646 0.019 -1.203949 0.04423 -0.323098 -0.568926 0.032267 2.175711 0.026
|
| 178 |
+
O O132 1 0.32603788 0.23848550 0.75098886 1 -0.645999 -0.035197 1.999528 -0.026 -0.582264 -0.038956 2.25509 -0.025 -0.613091 -0.034282 2.242383 -0.021 -1.193037 -0.064169 -0.332329 -0.559034 -0.043133 2.263595 -0.029
|
| 179 |
+
O O133 1 0.67396376 0.76152016 0.24901464 1 -0.646046 0.035206 1.999528 0.026 -0.582297 0.038954 2.255049 0.025 -0.613125 0.034275 2.242345 0.021 -1.193052 0.064177 -0.33231 -0.55906 0.043138 2.26354 0.029
|
| 180 |
+
O O134 1 0.47807665 0.42042372 0.81274046 1 -0.630172 -0.005739 1.908692 -0.003 -0.586237 -0.012302 2.134658 -0.009 -0.610057 -0.010148 2.125445 -0.007 -1.1893 -0.019447 -0.324962 -0.568778 -0.014229 2.140065 -0.011
|
| 181 |
+
O O135 1 0.52192351 0.57957905 0.18726080 1 -0.630147 0.005775 1.908672 0.003 -0.586238 0.012299 2.134651 0.009 -0.610056 0.010149 2.125437 0.007 -1.189272 0.019467 -0.32491 -0.568745 0.014242 2.140029 0.011
|
qmof_database/relaxed_structures/qmof-86c9f74.cif
ADDED
|
@@ -0,0 +1,100 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_H8AuC5S2N
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.29564596
|
| 5 |
+
_cell_length_b 7.55632251
|
| 6 |
+
_cell_length_c 16.53949787
|
| 7 |
+
_cell_angle_alpha 90.00019765
|
| 8 |
+
_cell_angle_beta 90.00011166
|
| 9 |
+
_cell_angle_gamma 98.83691940
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural H8AuC5S2N
|
| 12 |
+
_chemical_formula_sum 'H32 Au4 C20 S8 N4'
|
| 13 |
+
_cell_volume 777.47603461
|
| 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 |
+
H H0 1 0.22345886 0.46906686 0.43926896 1 0 0.08563 0.092947 0 1.055817 0
|
| 34 |
+
H H1 1 0.77656530 0.03093505 0.93928823 1 0 0.08565 0.092885 0 1.055822 0
|
| 35 |
+
H H2 1 0.77650158 0.53101822 0.56073163 1 0 0.085612 0.092946 0 1.055591 0
|
| 36 |
+
H H3 1 0.22352332 0.96895966 0.06074259 1 0 0.085594 0.092967 0 1.055715 0
|
| 37 |
+
H H4 1 0.12111599 0.66887913 0.46769937 1 0 0.081948 0.101465 0 1.045928 0
|
| 38 |
+
H H5 1 0.87893134 0.83108823 0.96769980 1 0 0.081969 0.101586 0 1.04591 0
|
| 39 |
+
H H6 1 0.87878630 0.33117522 0.53228671 1 0 0.081997 0.10158 0 1.045937 0
|
| 40 |
+
H H7 1 0.12122918 0.16879167 0.03227479 1 0 0.082017 0.101626 0 1.046052 0
|
| 41 |
+
H H8 1 0.06045615 0.55418779 0.31381417 1 0 0.089219 0.095225 0 1.017865 0
|
| 42 |
+
H H9 1 0.93951650 0.94585668 0.81381447 1 0 0.089233 0.095237 0 1.018068 0
|
| 43 |
+
H H10 1 0.93954975 0.44583428 0.68617251 1 0 0.089275 0.095281 0 1.017924 0
|
| 44 |
+
H H11 1 0.06042945 0.05417618 0.18617040 1 0 0.089227 0.095206 0 1.017868 0
|
| 45 |
+
H H12 1 0.15921178 0.78485364 0.32885448 1 0 0.079731 0.084243 0 1.013829 0
|
| 46 |
+
H H13 1 0.84079058 0.71516704 0.82884702 1 0 0.079662 0.084171 0 1.01392 0
|
| 47 |
+
H H14 1 0.84075080 0.21518322 0.67112676 1 0 0.079667 0.084088 0 1.013775 0
|
| 48 |
+
H H15 1 0.15926012 0.28484829 0.17110399 1 0 0.079705 0.084164 0 1.013631 0
|
| 49 |
+
H H16 1 0.41198620 0.67048665 0.23209462 1 0 0.08657 0.095655 0 1.035891 0
|
| 50 |
+
H H17 1 0.58797524 0.82956317 0.73210464 1 0 0.086566 0.095748 0 1.035881 0
|
| 51 |
+
H H18 1 0.58805127 0.32955146 0.76790477 1 0 0.086614 0.095726 0 1.035936 0
|
| 52 |
+
H H19 1 0.41194029 0.17046838 0.26790744 1 0 0.086547 0.095628 0 1.035948 0
|
| 53 |
+
H H20 1 0.43046532 0.48609320 0.29756649 1 0 0.091491 0.104207 0 1.006597 0
|
| 54 |
+
H H21 1 0.56947231 0.01388458 0.79758126 1 0 0.091573 0.104216 0 1.006841 0
|
| 55 |
+
H H22 1 0.56955179 0.51392082 0.70245164 1 0 0.091456 0.104135 0 1.00661 0
|
| 56 |
+
H H23 1 0.43043285 0.98608269 0.20247375 1 0 0.091491 0.1041 0 1.006586 0
|
| 57 |
+
H H24 1 0.60790905 0.88193881 0.32632187 1 0 0.091871 0.106947 0 1.020743 0
|
| 58 |
+
H H25 1 0.39212584 0.61805253 0.82632567 1 0 0.091895 0.106912 0 1.020693 0
|
| 59 |
+
H H26 1 0.39207165 0.11811008 0.67368719 1 0 0.091937 0.107141 0 1.02068 0
|
| 60 |
+
H H27 1 0.60798826 0.38185957 0.17368701 1 0 0.091846 0.107139 0 1.020708 0
|
| 61 |
+
H H28 1 0.74142800 0.69049995 0.33677473 1 0 0.098835 0.118585 0 1.009853 0
|
| 62 |
+
H H29 1 0.25853482 0.80944256 0.83678397 1 0 0.098754 0.118485 0 1.009633 0
|
| 63 |
+
H H30 1 0.25854203 0.30953422 0.66326093 1 0 0.098779 0.118657 0 1.009528 0
|
| 64 |
+
H H31 1 0.74143784 0.19040942 0.16326862 1 0 0.098808 0.118715 0 1.009645 0
|
| 65 |
+
Au Au32 1 0.99995521 0.00001354 0.49997709 1 0 0.230048 -7.9e-05 0 2.946203 0
|
| 66 |
+
Au Au33 1 0.00004033 0.49996620 0.00000144 1 0 0.230078 -4e-06 0 2.946067 0
|
| 67 |
+
Au Au34 1 0.49993767 0.00003884 0.49999613 1 0 0.235739 -0.055983 0 2.763915 0
|
| 68 |
+
Au Au35 1 0.50006915 0.49995026 0.00000476 1 0 0.235705 -0.056059 0 2.763915 0
|
| 69 |
+
C C36 1 0.15853744 0.75934553 0.63281088 1 0 0.132186 0.20471 0 4.21863 0
|
| 70 |
+
C C37 1 0.84148707 0.74070401 0.13283277 1 0 0.132146 0.204472 0 4.218076 0
|
| 71 |
+
C C38 1 0.84144152 0.24076231 0.36715162 1 0 0.132206 0.204862 0 4.217106 0
|
| 72 |
+
C C39 1 0.15858344 0.25931531 0.86716661 1 0 0.132089 0.20457 0 4.217777 0
|
| 73 |
+
C C40 1 0.22981123 0.61243550 0.42666343 1 0 -0.152691 -0.181813 0 3.822642 0
|
| 74 |
+
C C41 1 0.77018681 0.88753459 0.92667460 1 0 -0.152683 -0.181963 0 3.822057 0
|
| 75 |
+
C C42 1 0.77012675 0.38762282 0.57333413 1 0 -0.152657 -0.181776 0 3.822355 0
|
| 76 |
+
C C43 1 0.22986077 0.11236151 0.07333143 1 0 -0.152721 -0.181911 0 3.822616 0
|
| 77 |
+
C C44 1 0.19647757 0.64840516 0.33739271 1 0 -0.173151 -0.145215 0 3.949008 0
|
| 78 |
+
C C45 1 0.80350557 0.85161230 0.83737280 1 0 -0.173104 -0.14516 0 3.949145 0
|
| 79 |
+
C C46 1 0.80350322 0.35163569 0.66260063 1 0 -0.173237 -0.145267 0 3.949039 0
|
| 80 |
+
C C47 1 0.19648307 0.14836826 0.16259091 1 0 -0.173219 -0.145294 0 3.948525 0
|
| 81 |
+
C C48 1 0.40689199 0.62705990 0.29544925 1 0 -0.173614 -0.152003 0 3.919572 0
|
| 82 |
+
C C49 1 0.59313002 0.87295624 0.79545397 1 0 -0.173669 -0.15218 0 3.920198 0
|
| 83 |
+
C C50 1 0.59314230 0.37297821 0.70455860 1 0 -0.173623 -0.15184 0 3.919581 0
|
| 84 |
+
C C51 1 0.40687590 0.12704038 0.20455932 1 0 -0.173565 -0.151646 0 3.919338 0
|
| 85 |
+
C C52 1 0.58757634 0.73979477 0.34237314 1 0 -0.149574 -0.189745 0 3.828218 0
|
| 86 |
+
C C53 1 0.41244475 0.76018616 0.84238903 1 0 -0.149551 -0.18964 0 3.827606 0
|
| 87 |
+
C C54 1 0.41241632 0.26025009 0.65763229 1 0 -0.149621 -0.190249 0 3.828037 0
|
| 88 |
+
C C55 1 0.58760265 0.23972602 0.15763332 1 0 -0.149622 -0.190365 0 3.827963 0
|
| 89 |
+
S S56 1 0.95409622 0.87447662 0.62801976 1 0 -0.10859 -0.119636 0 2.93441 0
|
| 90 |
+
S S57 1 0.04589400 0.62550092 0.12804380 1 0 -0.108681 -0.119746 0 2.934354 0
|
| 91 |
+
S S58 1 0.04582473 0.12556698 0.37193912 1 0 -0.108787 -0.119989 0 2.934867 0
|
| 92 |
+
S S59 1 0.95414359 0.37443538 0.87195740 1 0 -0.108674 -0.119786 0 2.934599 0
|
| 93 |
+
S S60 1 0.50767757 0.71437529 0.44979782 1 0 0.022912 0.205167 0 3.233695 0
|
| 94 |
+
S S61 1 0.49233224 0.78561739 0.94980341 1 0 0.022989 0.205378 0 3.234104 0
|
| 95 |
+
S S62 1 0.49223924 0.28570583 0.55020519 1 0 0.023087 0.205319 0 3.233637 0
|
| 96 |
+
S S63 1 0.50774913 0.21426394 0.05019900 1 0 0.023124 0.205384 0 3.233468 0
|
| 97 |
+
N N64 1 0.29850951 0.67266813 0.63823972 1 0 -0.335662 -0.392599 0 2.854836 0
|
| 98 |
+
N N65 1 0.70147088 0.82734761 0.13823921 1 0 -0.335562 -0.392331 0 2.854498 0
|
| 99 |
+
N N66 1 0.70143557 0.32746252 0.36174878 1 0 -0.335618 -0.392689 0 2.853236 0
|
| 100 |
+
N N67 1 0.29854865 0.17259407 0.86175292 1 0 -0.335601 -0.392507 0 2.853737 0
|
qmof_database/relaxed_structures/qmof-8a1ead5.cif
ADDED
|
@@ -0,0 +1,67 @@
|
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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_FeH2C3O7
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 4.88311464
|
| 5 |
+
_cell_length_b 6.69121136
|
| 6 |
+
_cell_length_c 8.74606263
|
| 7 |
+
_cell_angle_alpha 90.66857192
|
| 8 |
+
_cell_angle_beta 97.91895849
|
| 9 |
+
_cell_angle_gamma 94.46601358
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural FeH2C3O7
|
| 12 |
+
_chemical_formula_sum 'Fe2 H4 C6 O14'
|
| 13 |
+
_cell_volume 282.11132807
|
| 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_hse06_10hf_bader_charge
|
| 28 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 29 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 30 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 31 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 32 |
+
_atom_site_hse06_10hf_magmom
|
| 33 |
+
_atom_site_hse06_ddec_charge
|
| 34 |
+
_atom_site_hse06_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_magmom
|
| 37 |
+
_atom_site_pbe_cm5_charge
|
| 38 |
+
_atom_site_pbe_ddec_charge
|
| 39 |
+
_atom_site_pbe_ddec_spin_density
|
| 40 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 41 |
+
_atom_site_pbe_magmom
|
| 42 |
+
Fe Fe0 1 0.50336858 0.29855367 0.24684806 1 1.514876 0.99299 1.015666 1.046971 3.10276 0.991 1.127642 1.067077 3.018847 1.021 0.781051 0.939779 1.004813 3.162942 0.938
|
| 43 |
+
Fe Fe1 1 0.49534695 0.69980651 0.75471520 1 1.516107 0.991802 1.011123 1.046384 3.106569 0.989 1.121501 1.065168 3.023302 1.016 0.783694 0.943401 1.047745 3.16208 0.977
|
| 44 |
+
H H2 1 0.93205679 0.16807126 0.37503041 1 0.668837 0.000692 0.410566 -0.000253 0.901651 0.001 0.423022 -0.000347 0.884922 0.001 0.319102 0.401526 -0.000165 0.91161 0.001
|
| 45 |
+
H H3 1 0.06968457 0.83567685 0.62306026 1 0.664669 0.001044 0.407429 0.000107 0.903837 0.002 0.419691 8.3e-05 0.888205 0.002 0.3175 0.39904 0.000147 0.912878 0.002
|
| 46 |
+
H H4 1 0.77600522 0.00179014 0.25252538 1 0.683065 -0.000164 0.407461 -0.000448 0.919614 0.0 0.421336 -0.000364 0.900018 0.0 0.308338 0.397523 -0.000486 0.933626 0.0
|
| 47 |
+
H H5 1 0.22676317 0.00000161 0.74595673 1 0.676782 7e-06 0.407684 -0.000256 0.919271 0.0 0.421407 -0.000261 0.89986 0.0 0.307477 0.397988 -0.00025 0.932959 0.0
|
| 48 |
+
C C6 1 0.13625611 0.07035307 0.00999208 1 1.639942 -0.002396 0.516459 -0.004296 4.144948 -0.001 0.553207 -0.003977 4.131636 -0.001 0.227762 0.489372 -0.005246 4.15582 -0.001
|
| 49 |
+
C C7 1 0.86473865 0.92786751 0.98941492 1 1.659312 -0.001126 0.518962 -0.003317 4.133048 -0.001 0.553962 -0.003994 4.122294 -0.002 0.231553 0.494049 -0.00243 4.140594 -0.001
|
| 50 |
+
C C8 1 0.36935094 0.43987265 0.51449906 1 1.601643 -0.001322 0.498375 -0.00267 4.107647 0.0 0.535343 -0.001385 4.097388 0.001 0.237876 0.469529 -0.006437 4.118549 -0.002
|
| 51 |
+
C C9 1 0.63110666 0.56020336 0.48633451 1 1.637089 -0.0014 0.493717 -0.002504 4.115449 0.0 0.530055 -0.001263 4.105094 0.0 0.235761 0.465766 -0.006104 4.12588 -0.002
|
| 52 |
+
C C10 1 0.37837554 0.55281155 0.02099223 1 1.619636 0.000993 0.496315 -0.001216 4.144028 0.002 0.533705 -0.000444 4.134082 0.003 0.231249 0.468448 -0.005237 4.151885 -0.001
|
| 53 |
+
C C11 1 0.61822932 0.44520580 0.97996125 1 1.666861 -0.000624 0.492937 -0.002253 4.153468 0.001 0.530241 -0.001561 4.144681 0.001 0.229432 0.465321 -0.005928 4.160067 -0.002
|
| 54 |
+
O O12 1 0.23026589 0.14342656 0.89557526 1 -1.171635 0.006017 -0.487392 0.002056 2.246837 0.006 -0.510135 0.001943 2.235867 0.005 -0.274376 -0.4711 0.002907 2.254595 0.007
|
| 55 |
+
O O13 1 0.76932656 0.85681962 0.10373434 1 -1.172107 0.015987 -0.479405 0.006611 2.250771 0.014 -0.503982 0.004948 2.24172 0.011 -0.267328 -0.460487 0.008868 2.256115 0.018
|
| 56 |
+
O O14 1 0.23703460 0.09898721 0.15314794 1 -1.084705 -0.003422 -0.486927 -0.010552 2.441427 -0.008 -0.5302 -0.01371 2.432898 -0.012 -0.290832 -0.456837 -0.005321 2.448435 -0.002
|
| 57 |
+
O O15 1 0.76226726 0.89939311 0.84581364 1 -1.078655 0.002358 -0.483248 -0.008692 2.425533 -0.005 -0.527457 -0.013434 2.418904 -0.011 -0.288744 -0.452085 -0.002795 2.42942 0.003
|
| 58 |
+
O O16 1 0.28027224 0.29932167 0.41603996 1 -1.088406 0.000343 -0.426813 -0.005015 2.375337 -0.004 -0.463209 -0.005566 2.365041 -0.005 -0.24984 -0.402086 -0.002735 2.383747 -0.001
|
| 59 |
+
O O17 1 0.71497507 0.70500063 0.58178952 1 -1.09923 -0.004097 -0.427051 -0.008541 2.359984 -0.007 -0.461421 -0.009107 2.348568 -0.008 -0.249435 -0.404476 -0.007155 2.368666 -0.005
|
| 60 |
+
O O18 1 0.26039387 0.48687920 0.63173376 1 -1.08068 0.000294 -0.418392 -0.005183 2.328222 -0.004 -0.451589 -0.006603 2.318521 -0.006 -0.254277 -0.396794 -0.00361 2.335843 -0.002
|
| 61 |
+
O O19 1 0.74457155 0.50832391 0.37193751 1 -1.077668 -0.003889 -0.421955 -0.008033 2.32867 -0.006 -0.455087 -0.007996 2.319012 -0.007 -0.254552 -0.399253 -0.006714 2.335803 -0.004
|
| 62 |
+
O O20 1 0.29388392 0.51002447 0.14848408 1 -1.076974 0.00024 -0.413969 -0.007629 2.319043 -0.006 -0.450905 -0.013995 2.312199 -0.012 -0.254108 -0.387904 -0.000263 2.324824 0.004
|
| 63 |
+
O O21 1 0.70107197 0.48756945 0.85181494 1 -1.069514 0.002105 -0.412938 -0.005527 2.328309 -0.002 -0.450956 -0.009073 2.322438 -0.007 -0.253239 -0.386163 -0.000561 2.332122 0.005
|
| 64 |
+
O O22 1 0.28131775 0.67774926 0.92359357 1 -1.072681 -0.001447 -0.430957 -0.00798 2.42152 -0.005 -0.470629 -0.012262 2.41584 -0.01 -0.252841 -0.402541 -0.00123 2.424774 0.004
|
| 65 |
+
O O23 1 0.72064627 0.32432047 0.07873411 1 -1.082548 -0.006567 -0.432498 -0.011724 2.422879 -0.009 -0.472903 -0.017505 2.418692 -0.016 -0.254333 -0.402965 -0.003478 2.425042 0.001
|
| 66 |
+
O O24 1 0.74609393 0.10189110 0.33631674 1 -1.197015 0.008971 -0.675373 -0.000932 2.155417 0.002 -0.709371 -0.005966 2.118777 -0.004 -0.533231 -0.65311 0.002585 2.180325 0.007
|
| 67 |
+
O O25 1 0.25657937 0.90008238 0.66194766 1 -1.197002 0.002613 -0.679777 -0.005106 2.143098 -0.003 -0.713267 -0.010409 2.108497 -0.009 -0.533658 -0.655942 -0.000918 2.16502 0.002
|
qmof_database/relaxed_structures/qmof-8e57ccd.cif
ADDED
|
@@ -0,0 +1,139 @@
|
|
|
|
|
|
|
|
|
|
|
|
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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_ZnH6C7N4O5
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.03279721
|
| 5 |
+
_cell_length_b 8.28601933
|
| 6 |
+
_cell_length_c 15.99633722
|
| 7 |
+
_cell_angle_alpha 90.00001006
|
| 8 |
+
_cell_angle_beta 89.99993467
|
| 9 |
+
_cell_angle_gamma 105.78150412
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH6C7N4O5
|
| 12 |
+
_chemical_formula_sum 'Zn4 H24 C28 N16 O20'
|
| 13 |
+
_cell_volume 897.03153054
|
| 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 |
+
Zn Zn0 1 0.32928169 0.20174445 0.91915347 1 0 1.08582 0 1.782436 0 0 0.923223 0 2.228924 0 0 0.968832 0 2.176283 0 0 0.666009 0.891181 0 2.264984 0
|
| 49 |
+
Zn Zn1 1 0.17071898 0.79825462 0.41915282 1 0 1.085837 0 1.782343 0 0 0.92323 0 2.22881 0 0 0.968845 0 2.176169 0 0 0.666049 0.891195 0 2.264871 0
|
| 50 |
+
Zn Zn2 1 0.67071540 0.79825226 0.08084588 1 0 1.08587 0 1.782265 0 0 0.923273 0 2.228746 0 0 0.968887 0 2.176103 0 0 0.666044 0.891236 0 2.264807 0
|
| 51 |
+
Zn Zn3 1 0.82928359 0.20174584 0.58084652 1 0 1.085867 0 1.782426 0 0 0.923276 0 2.228909 0 0 0.968887 0 2.176269 0 0 0.666028 0.891241 0 2.264972 0
|
| 52 |
+
H H4 1 0.35586990 0.91447823 0.84988826 1 0 0.385667 0 0.93754 0 0 0.342174 0 1.021416 0 0 0.353947 0 1.005024 0 0 0.277958 0.333952 0 1.032827 0
|
| 53 |
+
H H5 1 0.14413320 0.08552337 0.34988882 1 0 0.385646 0 0.937556 0 0 0.342142 0 1.021453 0 0 0.353918 0 1.005059 0 0 0.27794 0.333922 0 1.032862 0
|
| 54 |
+
H H6 1 0.64413167 0.08552349 0.15011108 1 0 0.385658 0 0.937543 0 0 0.342162 0 1.021425 0 0 0.353936 0 1.005032 0 0 0.277938 0.333941 0 1.032835 0
|
| 55 |
+
H H7 1 0.85586755 0.91447584 0.65011053 1 0 0.385672 0 0.937518 0 0 0.342176 0 1.021405 0 0 0.35395 0 1.005013 0 0 0.277952 0.333954 0 1.032817 0
|
| 56 |
+
H H8 1 0.55296499 0.97859648 0.90883921 1 0 0.433633 0 0.858916 0 0 0.403624 0 0.920093 0 0 0.414709 0 0.903889 0 0 0.29534 0.395735 0 0.931603 0
|
| 57 |
+
H H9 1 0.94704043 0.02140652 0.40883961 1 0 0.433663 0 0.858873 0 0 0.403637 0 0.920081 0 0 0.414723 0 0.903876 0 0 0.295366 0.395748 0 0.931592 0
|
| 58 |
+
H H10 1 0.44703799 0.02140523 0.09115951 1 0 0.433638 0 0.858909 0 0 0.403614 0 0.92011 0 0 0.4147 0 0.903904 0 0 0.295349 0.395723 0 0.931625 0
|
| 59 |
+
H H11 1 0.05296357 0.97859394 0.59115974 1 0 0.433654 0 0.858879 0 0 0.403641 0 0.920065 0 0 0.414726 0 0.903861 0 0 0.295364 0.395752 0 0.931576 0
|
| 60 |
+
H H12 1 0.77584772 0.84305906 0.81607729 1 0 0.072705 0 0.94824 0 0 0.076482 0 1.021058 0 0 0.079048 0 1.017769 0 0 0.122608 0.074531 0 1.023494 0
|
| 61 |
+
H H13 1 0.72415146 0.15694147 0.31607906 1 0 0.072765 0 0.948174 0 0 0.07654 0 1.020985 0 0 0.079109 0 1.017692 0 0 0.122615 0.074589 0 1.023422 0
|
| 62 |
+
H H14 1 0.22415344 0.15694140 0.18392081 1 0 0.072761 0 0.94817 0 0 0.076539 0 1.020976 0 0 0.079108 0 1.017684 0 0 0.122622 0.074588 0 1.023414 0
|
| 63 |
+
H H15 1 0.27585234 0.84306275 0.68392279 1 0 0.0727 0 0.948189 0 0 0.076526 0 1.020945 0 0 0.079094 0 1.017653 0 0 0.122593 0.074574 0 1.023383 0
|
| 64 |
+
H H16 1 0.58730623 0.65026148 0.58006455 1 0 0.115329 0 0.911536 0 0 0.122285 0 0.972969 0 0 0.125908 0 0.968661 0 0 0.127395 0.119521 0 0.976287 0
|
| 65 |
+
H H17 1 0.91268851 0.34973663 0.08006562 1 0 0.115315 0 0.911523 0 0 0.122261 0 0.972976 0 0 0.125883 0 0.968667 0 0 0.127383 0.119496 0 0.976295 0
|
| 66 |
+
H H18 1 0.41269452 0.34973773 0.41993480 1 0 0.115315 0 0.911552 0 0 0.122269 0 0.973004 0 0 0.125891 0 0.968696 0 0 0.127397 0.119504 0 0.976323 0
|
| 67 |
+
H H19 1 0.08731306 0.65026509 0.91993498 1 0 0.115282 0 0.911518 0 0 0.122243 0 0.972965 0 0 0.125865 0 0.968655 0 0 0.127387 0.119478 0 0.976284 0
|
| 68 |
+
H H20 1 0.27834762 0.31964628 0.60239285 1 0 0.331412 0 0.893321 0 0 0.311346 0 0.951379 0 0 0.320406 0 0.944343 0 0 0.322439 0.30492 0 0.956414 0
|
| 69 |
+
H H21 1 0.22165066 0.68035164 0.10239279 1 0 0.3314 0 0.89331 0 0 0.311335 0 0.951377 0 0 0.320395 0 0.944341 0 0 0.322441 0.304908 0 0.956413 0
|
| 70 |
+
H H22 1 0.72165252 0.68035544 0.39760775 1 0 0.331429 0 0.893264 0 0 0.311358 0 0.951328 0 0 0.320418 0 0.944292 0 0 0.322447 0.304932 0 0.956362 0
|
| 71 |
+
H H23 1 0.77834949 0.31965008 0.89760718 1 0 0.331457 0 0.893252 0 0 0.311393 0 0.951311 0 0 0.320454 0 0.944275 0 0 0.322441 0.304966 0 0.956349 0
|
| 72 |
+
H H24 1 0.17644613 0.12497429 0.72694825 1 0 0.104772 0 0.93824 0 0 0.114426 0 0.998247 0 0 0.117162 0 0.994268 0 0 0.143087 0.112284 0 1.001238 0
|
| 73 |
+
H H25 1 0.32355223 0.87502485 0.22694691 1 0 0.104806 0 0.938202 0 0 0.114432 0 0.998246 0 0 0.117169 0 0.994264 0 0 0.1431 0.112291 0 1.001236 0
|
| 74 |
+
H H26 1 0.82355361 0.87502618 0.27305297 1 0 0.104809 0 0.938191 0 0 0.114436 0 0.998231 0 0 0.117173 0 0.99425 0 0 0.143101 0.112294 0 1.001222 0
|
| 75 |
+
H H27 1 0.67644731 0.12497938 0.77305181 1 0 0.104821 0 0.938195 0 0 0.114426 0 0.99827 0 0 0.117163 0 0.994289 0 0 0.143084 0.112284 0 1.00126 0
|
| 76 |
+
C C28 1 0.39833355 0.52030153 0.00081949 1 0 0.544643 0 3.917254 0 0 0.489384 0 4.233618 0 0 0.520329 0 4.22382 0 0 0.205906 0.468342 0 4.239743 0
|
| 77 |
+
C C29 1 0.10166460 0.47969517 0.50081840 1 0 0.544561 0 3.917289 0 0 0.489353 0 4.233577 0 0 0.520301 0 4.223775 0 0 0.205868 0.46831 0 4.239707 0
|
| 78 |
+
C C30 1 0.60166232 0.47969142 0.99918298 1 0 0.544465 0 3.917289 0 0 0.489283 0 4.233581 0 0 0.52023 0 4.22378 0 0 0.205808 0.468238 0 4.23971 0
|
| 79 |
+
C C31 1 0.89833636 0.52030906 0.49918408 1 0 0.544567 0 3.917383 0 0 0.489361 0 4.233646 0 0 0.520307 0 4.223847 0 0 0.205853 0.468318 0 4.239773 0
|
| 80 |
+
C C32 1 0.06163152 0.99669613 0.04018110 1 0 0.535264 0 3.903099 0 0 0.49144 0 4.192736 0 0 0.52089 0 4.186058 0 0 0.206676 0.471456 0 4.196673 0
|
| 81 |
+
C C33 1 0.43835150 0.00329810 0.54017855 1 0 0.535078 0 3.903311 0 0 0.491252 0 4.192982 0 0 0.520707 0 4.186304 0 0 0.20657 0.471278 0 4.1969 0
|
| 82 |
+
C C34 1 0.93835623 0.00329810 0.95981887 1 0 0.535207 0 3.903172 0 0 0.49133 0 4.192895 0 0 0.520787 0 4.186214 0 0 0.206616 0.471329 0 4.196849 0
|
| 83 |
+
C C35 1 0.56163038 0.99669993 0.45981767 1 0 0.535409 0 3.902994 0 0 0.491556 0 4.192657 0 0 0.521006 0 4.185977 0 0 0.206737 0.471558 0 4.196609 0
|
| 84 |
+
C C36 1 0.68589602 0.73792260 0.78009219 1 0 0.262078 0 3.722495 0 0 0.21015 0 4.009526 0 0 0.222975 0 4.023068 0 0 0.160972 0.201813 0 4.000299 0
|
| 85 |
+
C C37 1 0.81410366 0.26207920 0.28009330 1 0 0.261959 0 3.722559 0 0 0.210068 0 4.009536 0 0 0.222893 0 4.023078 0 0 0.160953 0.201731 0 4.00031 0
|
| 86 |
+
C C38 1 0.31410372 0.26207787 0.21990778 1 0 0.261992 0 3.722619 0 0 0.210081 0 4.00961 0 0 0.222906 0 4.023152 0 0 0.160978 0.201744 0 4.000384 0
|
| 87 |
+
C C39 1 0.18590197 0.73792626 0.71990854 1 0 0.262003 0 3.72243 0 0 0.210031 0 4.009454 0 0 0.222854 0 4.022998 0 0 0.160978 0.201693 0 4.000227 0
|
| 88 |
+
C C40 1 0.47917201 0.47912672 0.77551744 1 0 0.307794 0 3.834215 0 0 0.283143 0 4.100022 0 0 0.29567 0 4.118907 0 0 0.219528 0.275002 0 4.087108 0
|
| 89 |
+
C C41 1 0.02082703 0.52087491 0.27551747 1 0 0.307836 0 3.834184 0 0 0.283174 0 4.100027 0 0 0.295701 0 4.118914 0 0 0.219547 0.275033 0 4.087114 0
|
| 90 |
+
C C42 1 0.52082814 0.52087500 0.22448316 1 0 0.307786 0 3.834133 0 0 0.283139 0 4.099982 0 0 0.295665 0 4.11887 0 0 0.21954 0.274998 0 4.087069 0
|
| 91 |
+
C C43 1 0.97917636 0.47912805 0.72448313 1 0 0.307622 0 3.834532 0 0 0.283053 0 4.100177 0 0 0.295578 0 4.119064 0 0 0.219468 0.274913 0 4.087259 0
|
| 92 |
+
C C44 1 0.46956633 0.49006603 0.68713471 1 0 0.070889 0 3.787889 0 0 0.066341 0 4.035074 0 0 0.064775 0 4.057237 0 0 0.104702 0.066949 0 4.020392 0
|
| 93 |
+
C C45 1 0.03043355 0.50993312 0.18713473 1 0 0.070862 0 3.787853 0 0 0.066325 0 4.035055 0 0 0.064758 0 4.057219 0 0 0.104733 0.066934 0 4.020373 0
|
| 94 |
+
C C46 1 0.53043564 0.50993694 0.31286589 1 0 0.070912 0 3.78774 0 0 0.066349 0 4.034981 0 0 0.064784 0 4.057144 0 0 0.104694 0.066958 0 4.0203 0
|
| 95 |
+
C C47 1 0.96957106 0.49006482 0.81286587 1 0 0.070861 0 3.788137 0 0 0.066326 0 4.035268 0 0 0.064761 0 4.057433 0 0 0.104718 0.066933 0 4.020585 0
|
| 96 |
+
C C48 1 0.58154356 0.63373504 0.64773067 1 0 0.121927 0 3.630785 0 0 0.08197 0 3.888544 0 0 0.091253 0 3.900924 0 0 0.071826 0.075985 0 3.880235 0
|
| 97 |
+
C C49 1 0.91845566 0.36626429 0.14773111 1 0 0.122017 0 3.630557 0 0 0.08207 0 3.888327 0 0 0.091356 0 3.900701 0 0 0.071842 0.076086 0 3.880017 0
|
| 98 |
+
C C50 1 0.41845861 0.36626416 0.35226993 1 0 0.121967 0 3.630585 0 0 0.081996 0 3.888363 0 0 0.091281 0 3.900737 0 0 0.071841 0.076012 0 3.880053 0
|
| 99 |
+
C C51 1 0.08154631 0.63373868 0.85227011 1 0 0.12206 0 3.630532 0 0 0.082069 0 3.88831 0 0 0.091354 0 3.900686 0 0 0.071825 0.076084 0 3.880002 0
|
| 100 |
+
C C52 1 0.28263968 0.24741798 0.73044216 1 0 0.312067 0 3.586644 0 0 0.246342 0 3.864787 0 0 0.265237 0 3.872549 0 0 0.181641 0.234093 0 3.859167 0
|
| 101 |
+
C C53 1 0.21735866 0.75258116 0.23044148 1 0 0.31205 0 3.586691 0 0 0.246346 0 3.864874 0 0 0.265244 0 3.872634 0 0 0.18162 0.234098 0 3.859253 0
|
| 102 |
+
C C54 1 0.71735823 0.75258124 0.26955906 1 0 0.312026 0 3.58671 0 0 0.246324 0 3.864884 0 0 0.265222 0 3.872645 0 0 0.18161 0.234076 0 3.859263 0
|
| 103 |
+
C C55 1 0.78264331 0.24742181 0.76955786 1 0 0.31212 0 3.586577 0 0 0.246384 0 3.864788 0 0 0.265279 0 3.872551 0 0 0.181633 0.234135 0 3.859168 0
|
| 104 |
+
N N56 1 0.69061086 0.75705259 0.69603233 1 0 -0.354773 0 3.15862 0 0 -0.289507 0 3.413398 0 0 -0.307884 0 3.429864 0 0 -0.309046 -0.277228 0 3.402147 0
|
| 105 |
+
N N57 1 0.80938682 0.24294674 0.19603344 1 0 -0.354821 0 3.158634 0 0 -0.289576 0 3.413421 0 0 -0.307954 0 3.429886 0 0 -0.309056 -0.277297 0 3.402169 0
|
| 106 |
+
N N58 1 0.30938989 0.24294662 0.30396702 1 0 -0.354792 0 3.158647 0 0 -0.289505 0 3.413416 0 0 -0.307882 0 3.429881 0 0 -0.309062 -0.277225 0 3.402163 0
|
| 107 |
+
N N59 1 0.19061475 0.75705498 0.80396778 1 0 -0.354792 0 3.158557 0 0 -0.289508 0 3.413361 0 0 -0.307888 0 3.429835 0 0 -0.309035 -0.27723 0 3.40211 0
|
| 108 |
+
N N60 1 0.58550796 0.60360665 0.82330023 1 0 -0.373891 0 3.033976 0 0 -0.33791 0 3.310978 0 0 -0.353999 0 3.326544 0 0 -0.307512 -0.327242 0 3.300389 0
|
| 109 |
+
N N61 1 0.91449160 0.39639514 0.32330068 1 0 -0.373819 0 3.03394 0 0 -0.337842 0 3.310923 0 0 -0.353931 0 3.326493 0 0 -0.307476 -0.327174 0 3.300335 0
|
| 110 |
+
N N62 1 0.41449035 0.39639383 0.17670037 1 0 -0.373819 0 3.034009 0 0 -0.33785 0 3.311012 0 0 -0.353937 0 3.32658 0 0 -0.307484 -0.32718 0 3.300422 0
|
| 111 |
+
N N63 1 0.08551422 0.60360656 0.67669992 1 0 -0.373691 0 3.033914 0 0 -0.337733 0 3.310889 0 0 -0.353819 0 3.326457 0 0 -0.307426 -0.327065 0 3.300297 0
|
| 112 |
+
N N64 1 0.34275041 0.34155871 0.66134258 1 0 -0.307198 0 3.380044 0 0 -0.245331 0 3.613787 0 0 -0.263452 0 3.627108 0 0 -0.363503 -0.233206 0 3.604841 0
|
| 113 |
+
N N65 1 0.15724528 0.65844046 0.16134193 1 0 -0.30719 0 3.380031 0 0 -0.245349 0 3.613798 0 0 -0.263474 0 3.627125 0 0 -0.363518 -0.233222 0 3.604848 0
|
| 114 |
+
N N66 1 0.65724892 0.65844050 0.33865739 1 0 -0.307242 0 3.380036 0 0 -0.245376 0 3.613805 0 0 -0.263501 0 3.62713 0 0 -0.36352 -0.23325 0 3.604857 0
|
| 115 |
+
N N67 1 0.84275568 0.34156377 0.83865742 1 0 -0.307298 0 3.380107 0 0 -0.245448 0 3.613863 0 0 -0.263577 0 3.627196 0 0 -0.363517 -0.233322 0 3.604916 0
|
| 116 |
+
N N68 1 0.36230222 0.32390556 0.80079200 1 0 -0.468361 0 3.131776 0 0 -0.402468 0 3.423598 0 0 -0.426223 0 3.435455 0 0 -0.338489 -0.386388 0 3.414983 0
|
| 117 |
+
N N69 1 0.13769818 0.67609606 0.30079135 1 0 -0.468431 0 3.131921 0 0 -0.402531 0 3.423736 0 0 -0.426287 0 3.435592 0 0 -0.338512 -0.386454 0 3.415128 0
|
| 118 |
+
N N70 1 0.63769651 0.67609617 0.19920860 1 0 -0.468356 0 3.131832 0 0 -0.402473 0 3.42366 0 0 -0.426233 0 3.435522 0 0 -0.338482 -0.386396 0 3.415047 0
|
| 119 |
+
N N71 1 0.86230765 0.32390564 0.69920799 1 0 -0.468388 0 3.131884 0 0 -0.402472 0 3.423659 0 0 -0.426234 0 3.435528 0 0 -0.338488 -0.386398 0 3.41505 0
|
| 120 |
+
O O72 1 0.24882239 0.41087757 0.97482812 1 0 -0.57234 0 2.053424 0 0 -0.525747 0 2.31719 0 0 -0.550308 0 2.307473 0 0 -0.302188 -0.508683 0 2.32337 0
|
| 121 |
+
O O73 1 0.25117101 0.58911273 0.47482491 1 0 -0.572278 0 2.053558 0 0 -0.525679 0 2.317263 0 0 -0.550239 0 2.307545 0 0 -0.302098 -0.508616 0 2.323445 0
|
| 122 |
+
O O74 1 0.75116799 0.58911164 0.02517373 1 0 -0.572252 0 2.053554 0 0 -0.525667 0 2.317265 0 0 -0.550227 0 2.307547 0 0 -0.302065 -0.508605 0 2.323448 0
|
| 123 |
+
O O75 1 0.74881937 0.41087648 0.52517256 1 0 -0.572342 0 2.053346 0 0 -0.525805 0 2.317142 0 0 -0.550368 0 2.307424 0 0 -0.302185 -0.508738 0 2.32332 0
|
| 124 |
+
O O76 1 0.39739660 0.66513074 0.02833767 1 0 -0.604336 0 2.090383 0 0 -0.539062 0 2.343164 0 0 -0.564648 0 2.330451 0 0 -0.309463 -0.52128 0 2.351457 0
|
| 125 |
+
O O77 1 0.10260146 0.33485716 0.52833719 1 0 -0.604373 0 2.090307 0 0 -0.539137 0 2.343076 0 0 -0.564725 0 2.330362 0 0 -0.30954 -0.521354 0 2.351373 0
|
| 126 |
+
O O78 1 0.60259783 0.33485343 0.97166418 1 0 -0.604302 0 2.090172 0 0 -0.539076 0 2.342954 0 0 -0.564661 0 2.330237 0 0 -0.309514 -0.521289 0 2.351246 0
|
| 127 |
+
O O79 1 0.89739887 0.66513201 0.47166528 1 0 -0.604273 0 2.090558 0 0 -0.538993 0 2.343304 0 0 -0.564579 0 2.330593 0 0 -0.309413 -0.521212 0 2.351598 0
|
| 128 |
+
O O80 1 0.24689681 0.06168606 0.03489230 1 0 -0.592126 0 2.103468 0 0 -0.526101 0 2.342661 0 0 -0.55186 0 2.33197 0 0 -0.293756 -0.508221 0 2.349562 0
|
| 129 |
+
O O81 1 0.25310978 0.93831938 0.53489180 1 0 -0.591938 0 2.104009 0 0 -0.525959 0 2.343249 0 0 -0.551714 0 2.332556 0 0 -0.293657 -0.508091 0 2.350147 0
|
| 130 |
+
O O82 1 0.75311145 0.93831437 0.96510579 1 0 -0.591997 0 2.103906 0 0 -0.526002 0 2.343162 0 0 -0.551757 0 2.332467 0 0 -0.29367 -0.508124 0 2.350071 0
|
| 131 |
+
O O83 1 0.74689566 0.06168986 0.46510754 1 0 -0.592159 0 2.103439 0 0 -0.526139 0 2.342665 0 0 -0.551896 0 2.331972 0 0 -0.293758 -0.508269 0 2.349587 0
|
| 132 |
+
O O84 1 0.96987447 0.92854221 0.10458312 1 0 -0.575747 0 2.061829 0 0 -0.525263 0 2.321709 0 0 -0.549778 0 2.312329 0 0 -0.305123 -0.508208 0 2.32759 0
|
| 133 |
+
O O85 1 0.53013057 0.07146590 0.60458890 1 0 -0.575779 0 2.061335 0 0 -0.525316 0 2.321283 0 0 -0.549821 0 2.311864 0 0 -0.305157 -0.508258 0 2.327152 0
|
| 134 |
+
O O86 1 0.03012893 0.07146075 0.89540998 1 0 -0.575823 0 2.061443 0 0 -0.525327 0 2.321387 0 0 -0.549829 0 2.311961 0 0 -0.305181 -0.508263 0 2.327271 0
|
| 135 |
+
O O87 1 0.46987265 0.92854962 0.39541420 1 0 -0.575808 0 2.061722 0 0 -0.525314 0 2.321635 0 0 -0.549828 0 2.31225 0 0 -0.305193 -0.508256 0 2.327527 0
|
| 136 |
+
O O88 1 0.45704074 0.01659349 0.87371678 1 0 -0.835238 0 1.952006 0 0 -0.770906 0 2.174578 0 0 -0.792968 0 2.138692 0 0 -0.577012 -0.755271 0 2.199453 0
|
| 137 |
+
O O89 1 0.04295987 0.98340936 0.37371621 1 0 -0.835244 0 1.951992 0 0 -0.770912 0 2.174571 0 0 -0.792974 0 2.138681 0 0 -0.577031 -0.755274 0 2.199443 0
|
| 138 |
+
O O90 1 0.54295982 0.98340948 0.12628257 1 0 -0.835242 0 1.952006 0 0 -0.7709 0 2.174568 0 0 -0.792962 0 2.13868 0 0 -0.577014 -0.755263 0 2.199443 0
|
| 139 |
+
O O91 1 0.95703886 0.01659237 0.62628313 1 0 -0.83526 0 1.951991 0 0 -0.770925 0 2.174542 0 0 -0.792987 0 2.138655 0 0 -0.577022 -0.755288 0 2.199415 0
|
qmof_database/relaxed_structures/qmof-9443441.cif
ADDED
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnPH6C6N5O4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 5.40220375
|
| 5 |
+
_cell_length_b 8.49809459
|
| 6 |
+
_cell_length_c 21.30632041
|
| 7 |
+
_cell_angle_alpha 90.00008260
|
| 8 |
+
_cell_angle_beta 93.87734839
|
| 9 |
+
_cell_angle_gamma 90.00004651
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnPH6C6N5O4
|
| 12 |
+
_chemical_formula_sum 'Zn4 P4 H24 C24 N20 O16'
|
| 13 |
+
_cell_volume 975.90102561
|
| 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 |
+
Zn Zn0 1 0.17730995 0.86338938 0.27629211 1 0 1.162257 0 1.832899 0 0 0.979259 0 2.32239 0 0 1.022127 0 2.261266 0 0 0.729945 0.949152 0 2.364686 0
|
| 49 |
+
Zn Zn1 1 0.82270302 0.36339140 0.22370576 1 0 1.162263 0 1.832935 0 0 0.97924 0 2.322387 0 0 1.022096 0 2.261283 0 0 0.72995 0.949151 0 2.364688 0
|
| 50 |
+
Zn Zn2 1 0.82270103 0.13661210 0.72370755 1 0 1.162221 0 1.832907 0 0 0.979237 0 2.322322 0 0 1.022072 0 2.261227 0 0 0.729954 0.94914 0 2.364613 0
|
| 51 |
+
Zn Zn3 1 0.17730798 0.63661244 0.77629156 1 0 1.162234 0 1.832953 0 0 0.979209 0 2.322446 0 0 1.022082 0 2.261326 0 0 0.729948 0.949102 0 2.364765 0
|
| 52 |
+
P P4 1 0.68430007 0.04725948 0.29426631 1 0 1.750421 0 4.918712 0 0 1.563124 0 5.440054 0 0 1.6212 0 5.386568 0 0 0.403813 1.522512 0 5.476418 0
|
| 53 |
+
P P5 1 0.31570852 0.54725487 0.20573319 1 0 1.750171 0 4.918694 0 0 1.562867 0 5.440082 0 0 1.620936 0 5.386596 0 0 0.403682 1.522259 0 5.476445 0
|
| 54 |
+
P P6 1 0.31570907 0.95274789 0.70573238 1 0 1.749829 0 4.91918 0 0 1.562535 0 5.44058 0 0 1.620593 0 5.387099 0 0 0.403581 1.521928 0 5.476936 0
|
| 55 |
+
P P7 1 0.68429875 0.45274661 0.79426641 1 0 1.750042 0 4.918949 0 0 1.562711 0 5.440354 0 0 1.620795 0 5.386866 0 0 0.403641 1.5221 0 5.476723 0
|
| 56 |
+
H H8 1 0.95969603 0.82735381 0.61202245 1 0 0.114451 0 0.963068 0 0 0.12088 0 1.025722 0 0 0.123808 0 1.023176 0 0 0.131224 0.118665 0 1.027651 0
|
| 57 |
+
H H9 1 0.04030965 0.32735154 0.88797764 1 0 0.114487 0 0.963128 0 0 0.120899 0 1.025775 0 0 0.123822 0 1.023239 0 0 0.131226 0.118686 0 1.027701 0
|
| 58 |
+
H H10 1 0.04030376 0.17264885 0.38798123 1 0 0.114431 0 0.963148 0 0 0.120899 0 1.025731 0 0 0.123824 0 1.02319 0 0 0.131244 0.118689 0 1.027653 0
|
| 59 |
+
H H11 1 0.95968091 0.67264524 0.11202259 1 0 0.114504 0 0.963015 0 0 0.120936 0 1.02567 0 0 0.123862 0 1.023129 0 0 0.131255 0.118724 0 1.027596 0
|
| 60 |
+
H H12 1 0.75781300 0.86413594 0.50280390 1 0 0.126424 0 0.92172 0 0 0.138446 0 0.973223 0 0 0.141766 0 0.972549 0 0 0.118828 0.136034 0 0.973949 0
|
| 61 |
+
H H13 1 0.24219461 0.36412943 0.99719671 1 0 0.12635 0 0.921683 0 0 0.138398 0 0.973188 0 0 0.141716 0 0.972513 0 0 0.118833 0.135984 0 0.97391 0
|
| 62 |
+
H H14 1 0.24219608 0.13587143 0.49719901 1 0 0.126416 0 0.921756 0 0 0.13846 0 0.973215 0 0 0.141785 0 0.97254 0 0 0.118846 0.136054 0 0.97394 0
|
| 63 |
+
H H15 1 0.75778851 0.63586147 0.00280479 1 0 0.126478 0 0.921609 0 0 0.138454 0 0.973154 0 0 0.141778 0 0.972482 0 0 0.118868 0.136047 0 0.973876 0
|
| 64 |
+
H H16 1 0.18641461 0.53865476 0.55287168 1 0 0.122644 0 1.002461 0 0 0.118052 0 1.08541 0 0 0.123058 0 1.082257 0 0 0.112515 0.114473 0 1.087745 0
|
| 65 |
+
H H17 1 0.81358119 0.03863880 0.94712855 1 0 0.12282 0 1.002381 0 0 0.118131 0 1.085494 0 0 0.123138 0 1.082344 0 0 0.112537 0.114556 0 1.087826 0
|
| 66 |
+
H H18 1 0.81358894 0.46135261 0.44712832 1 0 0.122685 0 1.002361 0 0 0.118054 0 1.085365 0 0 0.123059 0 1.08221 0 0 0.112532 0.11448 0 1.087698 0
|
| 67 |
+
H H19 1 0.18639451 0.96134621 0.05287236 1 0 0.122703 0 1.002415 0 0 0.118035 0 1.085477 0 0 0.123045 0 1.0823 0 0 0.112558 0.114463 0 1.087808 0
|
| 68 |
+
H H20 1 0.41299344 0.51531447 0.66020720 1 0 0.108462 0 0.931222 0 0 0.113823 0 0.998376 0 0 0.116916 0 0.994813 0 0 0.134434 0.11137 0 1.001215 0
|
| 69 |
+
H H21 1 0.58700419 0.01530628 0.83979211 1 0 0.108356 0 0.931249 0 0 0.113785 0 0.998376 0 0 0.116861 0 0.994834 0 0 0.13443 0.111332 0 1.00122 0
|
| 70 |
+
H H22 1 0.58700083 0.48468349 0.33979310 1 0 0.108484 0 0.931394 0 0 0.113865 0 0.998494 0 0 0.116956 0 0.994939 0 0 0.134474 0.111414 0 1.001331 0
|
| 71 |
+
H H23 1 0.41298268 0.98468697 0.16020665 1 0 0.108577 0 0.931496 0 0 0.113973 0 0.998622 0 0 0.117057 0 0.995075 0 0 0.134544 0.111523 0 1.001462 0
|
| 72 |
+
H H24 1 0.76887302 0.65576251 0.68314482 1 0 0.331391 0 0.884275 0 0 0.305105 0 0.95046 0 0 0.31407 0 0.943772 0 0 0.320706 0.298749 0 0.955229 0
|
| 73 |
+
H H25 1 0.23113046 0.15576120 0.81685419 1 0 0.33126 0 0.884443 0 0 0.304998 0 0.950584 0 0 0.313955 0 0.943908 0 0 0.320668 0.298641 0 0.955354 0
|
| 74 |
+
H H26 1 0.23112308 0.34423544 0.31685645 1 0 0.331383 0 0.884331 0 0 0.305088 0 0.950526 0 0 0.314049 0 0.943845 0 0 0.320682 0.298733 0 0.95529 0
|
| 75 |
+
H H27 1 0.76886382 0.84424029 0.18314470 1 0 0.33125 0 0.884502 0 0 0.304989 0 0.950608 0 0 0.313949 0 0.943932 0 0 0.320686 0.298637 0 0.95537 0
|
| 76 |
+
H H28 1 0.60943526 0.92439391 0.38372891 1 0 0.386452 0 0.93827 0 0 0.342069 0 1.025226 0 0 0.353812 0 1.008462 0 0 0.295039 0.333874 0 1.036894 0
|
| 77 |
+
H H29 1 0.39057227 0.42438835 0.11626937 1 0 0.386528 0 0.938215 0 0 0.342122 0 1.025162 0 0 0.353866 0 1.008397 0 0 0.295043 0.33393 0 1.036826 0
|
| 78 |
+
H H30 1 0.39057759 0.07560993 0.61626938 1 0 0.386506 0 0.93825 0 0 0.342106 0 1.025189 0 0 0.35385 0 1.008424 0 0 0.295033 0.333912 0 1.036856 0
|
| 79 |
+
H H31 1 0.60942758 0.57560726 0.88373009 1 0 0.386553 0 0.938168 0 0 0.34216 0 1.025103 0 0 0.353903 0 1.008339 0 0 0.295053 0.333968 0 1.036766 0
|
| 80 |
+
C C32 1 0.78830452 0.76832523 0.59594259 1 0 0.159047 0 3.58426 0 0 0.116441 0 3.841851 0 0 0.125748 0 3.855866 0 0 0.073182 0.110447 0 3.832439 0
|
| 81 |
+
C C33 1 0.21170102 0.26831953 0.90405841 1 0 0.159025 0 3.584474 0 0 0.116489 0 3.841988 0 0 0.125793 0 3.856009 0 0 0.07318 0.110493 0 3.832574 0
|
| 82 |
+
C C34 1 0.21170828 0.23168332 0.40405899 1 0 0.158876 0 3.584655 0 0 0.11632 0 3.842077 0 0 0.125622 0 3.856105 0 0 0.073099 0.110327 0 3.83266 0
|
| 83 |
+
C C35 1 0.78827466 0.73168313 0.09594344 1 0 0.159 0 3.585017 0 0 0.116404 0 3.842522 0 0 0.125709 0 3.856548 0 0 0.07315 0.110401 0 3.833128 0
|
| 84 |
+
C C36 1 0.67397185 0.78748469 0.53630637 1 0 -0.126791 0 3.652418 0 0 -0.152835 0 3.912448 0 0 -0.160122 0 3.929941 0 0 -0.066814 -0.148367 0 3.900958 0
|
| 85 |
+
C C37 1 0.32603747 0.28747454 0.96369282 1 0 -0.126715 0 3.652404 0 0 -0.152814 0 3.912462 0 0 -0.160098 0 3.929952 0 0 -0.066813 -0.14834 0 3.900963 0
|
| 86 |
+
C C38 1 0.32603351 0.21252150 0.46369694 1 0 -0.126782 0 3.652047 0 0 -0.152827 0 3.912036 0 0 -0.160121 0 3.929536 0 0 -0.066793 -0.148366 0 3.900553 0
|
| 87 |
+
C C39 1 0.67395492 0.71251517 0.03630885 1 0 -0.126794 0 3.652351 0 0 -0.152751 0 3.912378 0 0 -0.160045 0 3.929882 0 0 -0.066776 -0.148289 0 3.900891 0
|
| 88 |
+
C C40 1 0.45256476 0.70617817 0.51998579 1 0 0.087857 0 3.74529 0 0 0.099964 0 3.977509 0 0 0.106659 0 3.995874 0 0 0.029935 0.095679 0 3.965068 0
|
| 89 |
+
C C41 1 0.54743694 0.20616344 0.98001509 1 0 0.088026 0 3.74524 0 0 0.100122 0 3.977459 0 0 0.106817 0 3.995832 0 0 0.029978 0.095835 0 3.965018 0
|
| 90 |
+
C C42 1 0.54745177 0.29383861 0.48001444 1 0 0.088002 0 3.745447 0 0 0.100031 0 3.977703 0 0 0.106726 0 3.996067 0 0 0.029932 0.095746 0 3.965266 0
|
| 91 |
+
C C43 1 0.45254244 0.79382275 0.01998822 1 0 0.087888 0 3.745317 0 0 0.0999 0 3.9776 0 0 0.106598 0 3.995964 0 0 0.029914 0.095615 0 3.965161 0
|
| 92 |
+
C C44 1 0.35504701 0.60594754 0.56459985 1 0 -0.139252 0 3.649039 0 0 -0.158195 0 3.901502 0 0 -0.167401 0 3.920786 0 0 -0.070603 -0.152338 0 3.888753 0
|
| 93 |
+
C C45 1 0.64495266 0.10593384 0.93539954 1 0 -0.139627 0 3.649226 0 0 -0.158476 0 3.901704 0 0 -0.167685 0 3.92099 0 0 -0.070687 -0.152621 0 3.888962 0
|
| 94 |
+
C C46 1 0.64494911 0.39405513 0.43540095 1 0 -0.139322 0 3.64954 0 0 -0.158239 0 3.90204 0 0 -0.16744 0 3.921328 0 0 -0.070588 -0.152386 0 3.889295 0
|
| 95 |
+
C C47 1 0.35503051 0.89405117 0.06459822 1 0 -0.139193 0 3.649174 0 0 -0.158082 0 3.901799 0 0 -0.167278 0 3.921085 0 0 -0.07059 -0.152229 0 3.889053 0
|
| 96 |
+
C C48 1 0.47685697 0.59103491 0.62337280 1 0 0.176519 0 3.586093 0 0 0.130409 0 3.84453 0 0 0.140376 0 3.859165 0 0 0.07537 0.123873 0 3.834883 0
|
| 97 |
+
C C49 1 0.52314266 0.09102566 0.87662658 1 0 0.176864 0 3.585982 0 0 0.130577 0 3.844647 0 0 0.140571 0 3.85925 0 0 0.075385 0.124041 0 3.835009 0
|
| 98 |
+
C C50 1 0.52315585 0.40897481 0.37662783 1 0 0.176496 0 3.586093 0 0 0.13034 0 3.844589 0 0 0.14032 0 3.859189 0 0 0.075267 0.123805 0 3.834947 0
|
| 99 |
+
C C51 1 0.47683303 0.90897229 0.12337480 1 0 0.176353 0 3.586201 0 0 0.130096 0 3.844784 0 0 0.140077 0 3.859398 0 0 0.075125 0.123555 0 3.835149 0
|
| 100 |
+
C C52 1 0.32037305 0.71829251 0.45832632 1 0 0.229824 0 3.806646 0 0 0.208583 0 4.075293 0 0 0.214174 0 4.093123 0 0 0.209821 0.20488 0 4.063055 0
|
| 101 |
+
C C53 1 0.67963403 0.21828086 0.04167372 1 0 0.229735 0 3.806803 0 0 0.208566 0 4.075374 0 0 0.214147 0 4.09322 0 0 0.209885 0.204862 0 4.063133 0
|
| 102 |
+
C C54 1 0.67963791 0.28171485 0.54167428 1 0 0.229745 0 3.806851 0 0 0.208579 0 4.075439 0 0 0.214173 0 4.093265 0 0 0.209843 0.204876 0 4.063197 0
|
| 103 |
+
C C55 1 0.32035096 0.78170768 0.95832642 1 0 0.229611 0 3.806892 0 0 0.208471 0 4.075474 0 0 0.214054 0 4.093318 0 0 0.209765 0.204772 0 4.063223 0
|
| 104 |
+
N N56 1 0.68781219 0.67182602 0.63747347 1 0 -0.209788 0 3.446319 0 0 -0.135316 0 3.67062 0 0 -0.15132 0 3.686738 0 0 -0.333174 -0.124778 0 3.659823 0
|
| 105 |
+
N N57 1 0.31219502 0.17181901 0.86252655 1 0 -0.209831 0 3.446449 0 0 -0.135329 0 3.670766 0 0 -0.151333 0 3.686892 0 0 -0.333123 -0.124789 0 3.659969 0
|
| 106 |
+
N N58 1 0.31218019 0.32817312 0.36252914 1 0 -0.209611 0 3.446469 0 0 -0.135187 0 3.670791 0 0 -0.151185 0 3.686906 0 0 -0.333068 -0.124648 0 3.65999 0
|
| 107 |
+
N N59 1 0.68780483 0.82817188 0.13747244 1 0 -0.209686 0 3.446836 0 0 -0.135166 0 3.67118 0 0 -0.15116 0 3.687291 0 0 -0.333097 -0.124636 0 3.660386 0
|
| 108 |
+
N N60 1 0.10600875 0.63950656 0.44339081 1 0 -0.279453 0 2.987289 0 0 -0.253667 0 3.277972 0 0 -0.263249 0 3.292612 0 0 -0.199051 -0.246899 0 3.267796 0
|
| 109 |
+
N N61 1 0.89399074 0.13949385 0.05660905 1 0 -0.279328 0 2.987139 0 0 -0.253535 0 3.277795 0 0 -0.263115 0 3.292435 0 0 -0.199083 -0.246766 0 3.267607 0
|
| 110 |
+
N N62 1 0.89399851 0.36050316 0.55660926 1 0 -0.279276 0 2.987041 0 0 -0.253511 0 3.277735 0 0 -0.263091 0 3.292367 0 0 -0.198984 -0.246743 0 3.267553 0
|
| 111 |
+
N N63 1 0.10599240 0.86049234 0.94339058 1 0 -0.279277 0 2.987164 0 0 -0.253493 0 3.277821 0 0 -0.263075 0 3.292463 0 0 -0.19896 -0.246731 0 3.267647 0
|
| 112 |
+
N N64 1 0.04237680 0.67336815 0.38382882 1 0 -0.052005 0 2.929521 0 0 -0.0514 0 3.22254 0 0 -0.048884 0 3.234263 0 0 -0.085698 -0.052801 0 3.214444 0
|
| 113 |
+
N N65 1 0.95762647 0.17335921 0.11617112 1 0 -0.052159 0 2.929289 0 0 -0.051601 0 3.22237 0 0 -0.049086 0 3.234092 0 0 -0.085688 -0.052992 0 3.214268 0
|
| 114 |
+
N N66 1 0.95763416 0.32663922 0.61617178 1 0 -0.052136 0 2.929224 0 0 -0.051598 0 3.222308 0 0 -0.049078 0 3.234024 0 0 -0.085742 -0.052995 0 3.214209 0
|
| 115 |
+
N N67 1 0.04236782 0.82663286 0.88382730 1 0 -0.052101 0 2.929441 0 0 -0.051533 0 3.222495 0 0 -0.049016 0 3.234217 0 0 -0.085724 -0.052931 0 3.214399 0
|
| 116 |
+
N N68 1 0.21289339 0.77022279 0.36318485 1 0 -0.163865 0 3.281801 0 0 -0.105825 0 3.60299 0 0 -0.116909 0 3.613999 0 0 -0.121411 -0.098322 0 3.595615 0
|
| 117 |
+
N N69 1 0.78711380 0.27021858 0.13681474 1 0 -0.163644 0 3.281454 0 0 -0.105575 0 3.602613 0 0 -0.11666 0 3.613624 0 0 -0.12137 -0.098082 0 3.595249 0
|
| 118 |
+
N N70 1 0.78711758 0.22978105 0.63681528 1 0 -0.163649 0 3.2815 0 0 -0.105535 0 3.60261 0 0 -0.116618 0 3.613617 0 0 -0.121282 -0.098036 0 3.59524 0
|
| 119 |
+
N N71 1 0.21288976 0.72977819 0.86318432 1 0 -0.163696 0 3.28171 0 0 -0.105603 0 3.602848 0 0 -0.116688 0 3.613861 0 0 -0.121356 -0.098102 0 3.595476 0
|
| 120 |
+
N N72 1 0.38948992 0.80125809 0.40856021 1 0 -0.273989 0 3.04619 0 0 -0.235145 0 3.302029 0 0 -0.245232 0 3.318181 0 0 -0.194532 -0.228183 0 3.291096 0
|
| 121 |
+
N N73 1 0.61051734 0.30125014 0.09143893 1 0 -0.274098 0 3.046411 0 0 -0.235286 0 3.302242 0 0 -0.245369 0 3.318394 0 0 -0.194594 -0.228318 0 3.291304 0
|
| 122 |
+
N N74 1 0.61051920 0.19875046 0.59143988 1 0 -0.274163 0 3.046601 0 0 -0.235379 0 3.302435 0 0 -0.245466 0 3.318582 0 0 -0.194706 -0.22842 0 3.291503 0
|
| 123 |
+
N N75 1 0.38947878 0.69874311 0.90856140 1 0 -0.274096 0 3.046584 0 0 -0.235305 0 3.302415 0 0 -0.245391 0 3.31857 0 0 -0.194628 -0.228345 0 3.291477 0
|
| 124 |
+
O O76 1 0.83334167 0.92805334 0.25667704 1 0 -0.909453 0 2.028046 0 0 -0.809408 0 2.323798 0 0 -0.837693 0 2.294866 0 0 -0.381709 -0.789475 0 2.343346 0
|
| 125 |
+
O O77 1 0.16666586 0.42804585 0.24332171 1 0 -0.909451 0 2.028194 0 0 -0.809416 0 2.323977 0 0 -0.837673 0 2.295028 0 0 -0.381694 -0.789477 0 2.343524 0
|
| 126 |
+
O O78 1 0.16666376 0.07195403 0.74332112 1 0 -0.909301 0 2.028263 0 0 -0.809302 0 2.324047 0 0 -0.837539 0 2.295092 0 0 -0.38167 -0.789363 0 2.34359 0
|
| 127 |
+
O O79 1 0.83334328 0.57195211 0.75667698 1 0 -0.909366 0 2.028229 0 0 -0.809297 0 2.323981 0 0 -0.837588 0 2.295054 0 0 -0.381662 -0.789364 0 2.343529 0
|
| 128 |
+
O O80 1 0.78909315 0.21427692 0.29127348 1 0 -0.90377 0 2.016103 0 0 -0.801584 0 2.317188 0 0 -0.831041 0 2.289856 0 0 -0.386606 -0.780611 0 2.335437 0
|
| 129 |
+
O O81 1 0.21090835 0.71427466 0.20872598 1 0 -0.903682 0 2.016041 0 0 -0.801524 0 2.317145 0 0 -0.830992 0 2.289837 0 0 -0.386626 -0.780517 0 2.33531 0
|
| 130 |
+
O O82 1 0.21091041 0.78572574 0.70872558 1 0 -0.903631 0 2.016151 0 0 -0.801509 0 2.317284 0 0 -0.83098 0 2.289988 0 0 -0.386648 -0.780503 0 2.335454 0
|
| 131 |
+
O O83 1 0.78909519 0.28572448 0.79127448 1 0 -0.903667 0 2.015972 0 0 -0.801529 0 2.317105 0 0 -0.830982 0 2.28977 0 0 -0.38665 -0.78053 0 2.3353 0
|
| 132 |
+
O O84 1 0.40818654 0.03871395 0.27237567 1 0 -0.902274 0 1.974227 0 0 -0.806323 0 2.27322 0 0 -0.833999 0 2.243432 0 0 -0.388418 -0.786653 0 2.293242 0
|
| 133 |
+
O O85 1 0.59182948 0.53871186 0.22762208 1 0 -0.902251 0 1.974163 0 0 -0.806224 0 2.273071 0 0 -0.833904 0 2.243292 0 0 -0.388364 -0.786559 0 2.293097 0
|
| 134 |
+
O O86 1 0.59182446 0.96129106 0.72762212 1 0 -0.902172 0 1.974328 0 0 -0.806162 0 2.273262 0 0 -0.833827 0 2.243476 0 0 -0.388354 -0.7865 0 2.293288 0
|
| 135 |
+
O O87 1 0.40818523 0.46128845 0.77237624 1 0 -0.902201 0 1.974252 0 0 -0.8062 0 2.273209 0 0 -0.833877 0 2.243425 0 0 -0.388355 -0.786532 0 2.293237 0
|
| 136 |
+
O O88 1 0.72423386 0.00731773 0.36775443 1 0 -0.795109 0 2.044827 0 0 -0.726442 0 2.280173 0 0 -0.747853 0 2.253994 0 0 -0.40681 -0.711295 0 2.298055 0
|
| 137 |
+
O O89 1 0.27576724 0.50731519 0.13224351 1 0 -0.795171 0 2.044807 0 0 -0.726445 0 2.280246 0 0 -0.747858 0 2.254074 0 0 -0.406737 -0.711307 0 2.298128 0
|
| 138 |
+
O O90 1 0.27577157 0.99268494 0.63224326 1 0 -0.79496 0 2.04489 0 0 -0.726236 0 2.28031 0 0 -0.747648 0 2.254143 0 0 -0.406638 -0.711097 0 2.298185 0
|
| 139 |
+
O O91 1 0.72423447 0.49268512 0.86775552 1 0 -0.795119 0 2.044783 0 0 -0.726394 0 2.280183 0 0 -0.747804 0 2.254009 0 0 -0.406725 -0.711254 0 2.298062 0
|
qmof_database/relaxed_structures/qmof-95aa0a6.cif
ADDED
|
@@ -0,0 +1,123 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_MgH5C5O4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.87927267
|
| 5 |
+
_cell_length_b 15.15151329
|
| 6 |
+
_cell_length_c 15.14717069
|
| 7 |
+
_cell_angle_alpha 117.80371697
|
| 8 |
+
_cell_angle_beta 98.70685970
|
| 9 |
+
_cell_angle_gamma 98.69246217
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural MgH5C5O4
|
| 12 |
+
_chemical_formula_sum 'Mg6 H30 C30 O24'
|
| 13 |
+
_cell_volume 1335.31467708
|
| 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 |
+
Mg Mg0 1 0.62124972 0.32223398 0.58507514 1 1.684725 0 0.829628 1.360328 0 1.45593 0
|
| 35 |
+
Mg Mg1 1 0.03595767 0.41476021 0.73687701 1 1.682625 0 0.83025 1.36005 0 1.456825 0
|
| 36 |
+
Mg Mg2 1 0.29901859 0.26305958 0.67752606 1 1.684417 0 0.830157 1.360277 0 1.456469 0
|
| 37 |
+
Mg Mg3 1 0.37875033 0.67776533 0.41492653 1 1.68471 0 0.82965 1.360368 0 1.455872 0
|
| 38 |
+
Mg Mg4 1 0.96405194 0.58524064 0.26312337 1 1.682632 0 0.830222 1.359984 0 1.456927 0
|
| 39 |
+
Mg Mg5 1 0.70098040 0.73694051 0.32247722 1 1.684371 0 0.830163 1.360311 0 1.456446 0
|
| 40 |
+
H H6 1 0.86670450 0.56078853 0.02110529 1 0.101728 0 0.106325 0.1289 0 1.009674 0
|
| 41 |
+
H H7 1 0.84569813 0.97903145 0.53992741 1 0.106175 0 0.106291 0.129009 0 1.008893 0
|
| 42 |
+
H H8 1 0.30528432 0.45967357 0.43872411 1 0.105022 0 0.106298 0.128967 0 1.008801 0
|
| 43 |
+
H H9 1 0.13330727 0.43920770 0.97889770 1 0.101883 0 0.106344 0.128897 0 1.009553 0
|
| 44 |
+
H H10 1 0.15429642 0.02096555 0.46007810 1 0.10616 0 0.106334 0.129064 0 1.009006 0
|
| 45 |
+
H H11 1 0.69471110 0.54031957 0.56126776 1 0.105039 0 0.106287 0.128994 0 1.008869 0
|
| 46 |
+
H H12 1 0.50494999 0.28234818 0.35975919 1 0.071578 0 0.111767 0.117584 0 0.98545 0
|
| 47 |
+
H H13 1 0.14562986 0.64035824 0.92233485 1 0.077067 0 0.11185 0.117905 0 0.984989 0
|
| 48 |
+
H H14 1 0.22256762 0.07801718 0.71779698 1 0.07642 0 0.111718 0.117743 0 0.985325 0
|
| 49 |
+
H H15 1 0.49502430 0.71765808 0.64025855 1 0.070668 0 0.111808 0.117601 0 0.985489 0
|
| 50 |
+
H H16 1 0.85440296 0.35965109 0.07765783 1 0.076987 0 0.111778 0.117897 0 0.98498 0
|
| 51 |
+
H H17 1 0.77741845 0.92198059 0.28220437 1 0.076395 0 0.11175 0.117774 0 0.985329 0
|
| 52 |
+
H H18 1 0.61710601 0.18253162 0.28208327 1 0.048557 0 0.092643 0.082629 0 0.990161 0
|
| 53 |
+
H H19 1 0.33527518 0.71765164 0.89984578 1 0.014502 0 0.092482 0.082746 0 0.989592 0
|
| 54 |
+
H H20 1 0.43449723 0.10046534 0.81774204 1 0.053758 0 0.092817 0.083131 0 0.989943 0
|
| 55 |
+
H H21 1 0.38285339 0.81747464 0.71791829 1 0.048368 0 0.092586 0.082447 0 0.990296 0
|
| 56 |
+
H H22 1 0.66475958 0.28234997 0.10013682 1 0.014545 0 0.092459 0.082657 0 0.989647 0
|
| 57 |
+
H H23 1 0.56548221 0.89953089 0.18226013 1 0.053385 0 0.092849 0.083052 0 0.989917 0
|
| 58 |
+
H H24 1 0.76174038 0.31555487 0.35463452 1 0.061799 0 0.098168 0.09453 0 1.025476 0
|
| 59 |
+
H H25 1 0.40752899 0.64533602 0.96047924 1 0.071358 0 0.098196 0.094713 0 1.02585 0
|
| 60 |
+
H H26 1 0.44616174 0.03957498 0.68467995 1 0.071416 0 0.098301 0.095037 0 1.025005 0
|
| 61 |
+
H H27 1 0.23822602 0.68445061 0.64536978 1 0.061403 0 0.098123 0.094488 0 1.025514 0
|
| 62 |
+
H H28 1 0.59250628 0.35466945 0.03950916 1 0.070936 0 0.098156 0.094613 0 1.025902 0
|
| 63 |
+
H H29 1 0.55382620 0.96042356 0.31532386 1 0.071272 0 0.098245 0.094915 0 1.025054 0
|
| 64 |
+
H H30 1 0.85338444 0.25261632 0.45777041 1 0.600465 0 0.339028 0.368155 0 0.879877 0
|
| 65 |
+
H H31 1 0.39527441 0.54180051 0.79422379 1 0.603331 0 0.339039 0.367587 0 0.880541 0
|
| 66 |
+
H H32 1 0.60074866 0.20564356 0.74743631 1 0.601613 0 0.339372 0.367922 0 0.879398 0
|
| 67 |
+
H H33 1 0.14660881 0.74737836 0.54222204 1 0.60045 0 0.33905 0.368199 0 0.879952 0
|
| 68 |
+
H H34 1 0.60473932 0.45819416 0.20576144 1 0.603604 0 0.338969 0.367393 0 0.880802 0
|
| 69 |
+
H H35 1 0.39924199 0.79435730 0.25257471 1 0.601601 0 0.339354 0.367964 0 0.879383 0
|
| 70 |
+
C C36 1 0.67932334 0.43820422 0.82527831 1 1.503658 0 0.226551 0.639061 0 4.142496 0
|
| 71 |
+
C C37 1 0.85393153 0.17468965 0.61261932 1 1.508857 0 0.227408 0.63975 0 4.140791 0
|
| 72 |
+
C C38 1 0.24086995 0.38699582 0.56158000 1 1.504369 0 0.226626 0.640661 0 4.14373 0
|
| 73 |
+
C C39 1 0.32069059 0.56179354 0.17471828 1 1.503566 0 0.226557 0.639134 0 4.14212 0
|
| 74 |
+
C C40 1 0.14606039 0.82530812 0.38738044 1 1.509427 0 0.227379 0.639703 0 4.140681 0
|
| 75 |
+
C C41 1 0.75912790 0.61300503 0.43841895 1 1.504366 0 0.226607 0.640668 0 4.144102 0
|
| 76 |
+
C C42 1 0.58033725 0.46651799 0.91237977 1 -0.061367 0 -0.041454 -0.186377 0 3.996617 0
|
| 77 |
+
C C43 1 0.66788306 0.08761547 0.55400821 1 -0.020788 0 -0.041922 -0.18672 0 3.998109 0
|
| 78 |
+
C C44 1 0.11354087 0.44569482 0.53329131 1 -0.061128 0 -0.041765 -0.187322 0 3.998907 0
|
| 79 |
+
C C45 1 0.41967579 0.53348364 0.08762913 1 -0.061824 0 -0.04139 -0.186319 0 3.996721 0
|
| 80 |
+
C C46 1 0.33210518 0.91238384 0.44598872 1 -0.02121 0 -0.041867 -0.186649 0 3.998037 0
|
| 81 |
+
C C47 1 0.88645705 0.55430604 0.46671358 1 -0.060824 0 -0.04179 -0.187345 0 3.998909 0
|
| 82 |
+
C C48 1 0.70466177 0.53496990 0.01209284 1 -0.035051 0 -0.10714 -0.212998 0 3.96706 0
|
| 83 |
+
C C49 1 0.69256905 0.98799064 0.52302473 1 -0.028769 0 -0.107372 -0.213093 0 3.966462 0
|
| 84 |
+
C C50 1 0.16927035 0.47675176 0.46474834 1 -0.047092 0 -0.106833 -0.212211 0 3.966054 0
|
| 85 |
+
C C51 1 0.29536527 0.46503327 0.98791704 1 -0.034773 0 -0.107199 -0.212959 0 3.966659 0
|
| 86 |
+
C C52 1 0.30742658 0.01200867 0.47697533 1 -0.028494 0 -0.107441 -0.213236 0 3.966695 0
|
| 87 |
+
C C53 1 0.83072679 0.52324755 0.53525578 1 -0.04728 0 -0.106799 -0.212271 0 3.966271 0
|
| 88 |
+
C C54 1 0.36704711 0.42925142 0.89851093 1 0.606795 0 0.073006 0.319816 0 4.148941 0
|
| 89 |
+
C C55 1 0.46846133 0.10138844 0.53046164 1 0.559654 0 0.073011 0.319681 0 4.150368 0
|
| 90 |
+
C C56 1 0.93787269 0.46944132 0.57081129 1 0.618154 0 0.073142 0.319463 0 4.148555 0
|
| 91 |
+
C C57 1 0.63297598 0.57074711 0.10148333 1 0.607234 0 0.072817 0.319673 0 4.148983 0
|
| 92 |
+
C C58 1 0.53153684 0.89861010 0.46953691 1 0.559742 0 0.073046 0.319606 0 4.150428 0
|
| 93 |
+
C C59 1 0.06212924 0.53056185 0.42918769 1 0.618378 0 0.073177 0.319395 0 4.148496 0
|
| 94 |
+
C C60 1 0.64534033 0.25667068 0.35376249 1 0.369539 0 -0.137892 -0.111817 0 3.888447 0
|
| 95 |
+
C C61 1 0.29183440 0.64612897 0.90245915 1 0.390796 0 -0.137505 -0.112474 0 3.888973 0
|
| 96 |
+
C C62 1 0.38861634 0.09773669 0.74350529 1 0.348659 0 -0.137959 -0.113191 0 3.888551 0
|
| 97 |
+
C C63 1 0.35463121 0.74333327 0.64624342 1 0.371122 0 -0.13786 -0.111624 0 3.888606 0
|
| 98 |
+
C C64 1 0.70819488 0.35387342 0.09752477 1 0.391633 0 -0.137305 -0.112111 0 3.888772 0
|
| 99 |
+
C C65 1 0.61136643 0.90226031 0.25649812 1 0.349341 0 -0.137949 -0.112969 0 3.888425 0
|
| 100 |
+
O O66 1 0.56442596 0.38369643 0.73229315 1 -1.28269 0 -0.376653 -0.728645 0 2.416955 0
|
| 101 |
+
O O67 1 0.83197978 0.26763693 0.65097656 1 -1.277159 0 -0.377766 -0.729407 0 2.416374 0
|
| 102 |
+
O O68 1 0.18066540 0.34872080 0.61619884 1 -1.275669 0 -0.377447 -0.729781 0 2.418224 0
|
| 103 |
+
O O69 1 0.43558230 0.61630751 0.26771188 1 -1.282866 0 -0.376681 -0.728803 0 2.416775 0
|
| 104 |
+
O O70 1 0.16801436 0.73236238 0.34902208 1 -1.27748 0 -0.377751 -0.729383 0 2.416406 0
|
| 105 |
+
O O71 1 0.81932979 0.65127466 0.38380136 1 -1.275603 0 -0.377393 -0.729737 0 2.418477 0
|
| 106 |
+
O O72 1 0.87088140 0.46870390 0.84371321 1 -1.222198 0 -0.34624 -0.615098 0 2.208835 0
|
| 107 |
+
O O73 1 0.02714529 0.15633104 0.62469169 1 -1.234371 0 -0.346193 -0.615239 0 2.2088 0
|
| 108 |
+
O O74 1 0.40190966 0.37484287 0.53105192 1 -1.235787 0 -0.345485 -0.61543 0 2.208856 0
|
| 109 |
+
O O75 1 0.12912668 0.53129387 0.15628629 1 -1.222106 0 -0.346277 -0.615106 0 2.208501 0
|
| 110 |
+
O O76 1 0.97285267 0.84366982 0.37531650 1 -1.234427 0 -0.346194 -0.615215 0 2.208693 0
|
| 111 |
+
O O77 1 0.59809402 0.62515490 0.46894729 1 -1.23577 0 -0.345494 -0.615413 0 2.208969 0
|
| 112 |
+
O O78 1 0.23403383 0.36531252 0.80698584 1 -1.302239 0 -0.458268 -0.779221 0 2.387938 0
|
| 113 |
+
O O79 1 0.42688898 0.19282852 0.55783470 1 -1.305288 0 -0.458391 -0.779807 0 2.385934 0
|
| 114 |
+
O O80 1 0.86876370 0.44198812 0.63476521 1 -1.298492 0 -0.458533 -0.779466 0 2.385532 0
|
| 115 |
+
O O81 1 0.76597700 0.63469373 0.19301583 1 -1.302172 0 -0.458234 -0.77917 0 2.387679 0
|
| 116 |
+
O O82 1 0.57310662 0.80716771 0.44216721 1 -1.305342 0 -0.458435 -0.779812 0 2.386031 0
|
| 117 |
+
O O83 1 0.13123859 0.55801274 0.36523667 1 -1.298537 0 -0.458535 -0.779414 0 2.385673 0
|
| 118 |
+
O O84 1 0.70673683 0.24417292 0.44210142 1 -1.1453 0 -0.409652 -0.476414 0 2.354995 0
|
| 119 |
+
O O85 1 0.26442866 0.55761082 0.80156548 1 -1.149837 0 -0.409647 -0.475363 0 2.355993 0
|
| 120 |
+
O O86 1 0.46252503 0.19849145 0.75584623 1 -1.144161 0 -0.409874 -0.475465 0 2.354877 0
|
| 121 |
+
O O87 1 0.29325510 0.75582485 0.55789899 1 -1.145402 0 -0.409653 -0.476458 0 2.355102 0
|
| 122 |
+
O O88 1 0.73558966 0.44239003 0.19842624 1 -1.150469 0 -0.409651 -0.475331 0 2.356186 0
|
| 123 |
+
O O89 1 0.53746038 0.80150786 0.24415910 1 -1.14429 0 -0.409892 -0.47558 0 2.354804 0
|
qmof_database/relaxed_structures/qmof-983793a.cif
ADDED
|
@@ -0,0 +1,241 @@
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|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH22C22N2O5
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.37448565
|
| 5 |
+
_cell_length_b 11.47104387
|
| 6 |
+
_cell_length_c 24.65284303
|
| 7 |
+
_cell_angle_alpha 89.99980022
|
| 8 |
+
_cell_angle_beta 90.00066967
|
| 9 |
+
_cell_angle_gamma 103.52189701
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH22C22N2O5
|
| 12 |
+
_chemical_formula_sum 'Zn4 H88 C88 N8 O20'
|
| 13 |
+
_cell_volume 2302.60651398
|
| 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 0.74164642 0.63285882 0.70063130 1 1.331872 0 0.674177 0.843704 0 2.337189 0
|
| 35 |
+
Zn Zn1 1 0.75835320 0.36713957 0.20062634 1 1.3316 0 0.674239 0.84374 0 2.337165 0
|
| 36 |
+
Zn Zn2 1 0.25835494 0.36714152 0.29937339 1 1.331753 0 0.674282 0.84395 0 2.337058 0
|
| 37 |
+
Zn Zn3 1 0.24164485 0.63286164 0.79937348 1 1.331669 0 0.674244 0.843877 0 2.337127 0
|
| 38 |
+
H H4 1 0.91050178 0.45900297 0.76222426 1 0.138064 0 0.120372 0.100874 0 1.028861 0
|
| 39 |
+
H H5 1 0.58950002 0.54099174 0.26222078 1 0.138 0 0.120372 0.100829 0 1.028953 0
|
| 40 |
+
H H6 1 0.08950437 0.54099740 0.23777231 1 0.138561 0 0.12037 0.100843 0 1.028915 0
|
| 41 |
+
H H7 1 0.41049121 0.45900674 0.73777620 1 0.138287 0 0.120398 0.100862 0 1.028931 0
|
| 42 |
+
H H8 1 0.94059028 0.25026851 0.75806595 1 0.075928 0 0.101227 0.098352 0 1.059467 0
|
| 43 |
+
H H9 1 0.55941406 0.74972712 0.25806363 1 0.076066 0 0.101245 0.09836 0 1.059476 0
|
| 44 |
+
H H10 1 0.05941707 0.74973187 0.24193063 1 0.075885 0 0.101202 0.098367 0 1.059406 0
|
| 45 |
+
H H11 1 0.44058132 0.25027318 0.74193254 1 0.075941 0 0.10121 0.09835 0 1.059456 0
|
| 46 |
+
H H12 1 0.57364906 0.18670655 0.63125231 1 0.07842 0 0.109278 0.112235 0 1.020776 0
|
| 47 |
+
H H13 1 0.92635363 0.81329021 0.13125175 1 0.078347 0 0.10927 0.112266 0 1.020783 0
|
| 48 |
+
H H14 1 0.42635295 0.81329201 0.36874832 1 0.078383 0 0.109257 0.11225 0 1.020757 0
|
| 49 |
+
H H15 1 0.07364718 0.18670834 0.86874685 1 0.078393 0 0.109278 0.112284 0 1.020746 0
|
| 50 |
+
H H16 1 0.56921948 0.40127749 0.63785340 1 0.12872 0 0.12442 0.101813 0 0.987515 0
|
| 51 |
+
H H17 1 0.93077929 0.59871743 0.13785279 1 0.12868 0 0.124415 0.10182 0 0.987601 0
|
| 52 |
+
H H18 1 0.43077866 0.59872014 0.36214642 1 0.128682 0 0.124413 0.101842 0 0.987506 0
|
| 53 |
+
H H19 1 0.06922032 0.40128111 0.86214743 1 0.1287 0 0.124397 0.101789 0 0.987529 0
|
| 54 |
+
H H20 1 0.85982692 0.06795933 0.77684835 1 0.03891 0 0.104764 0.107614 0 1.035984 0
|
| 55 |
+
H H21 1 0.64018091 0.93204166 0.27684687 1 0.038953 0 0.104713 0.107466 0 1.035907 0
|
| 56 |
+
H H22 1 0.14019185 0.93205097 0.22314984 1 0.039008 0 0.104747 0.107451 0 1.036014 0
|
| 57 |
+
H H23 1 0.35982339 0.06796049 0.72315133 1 0.03895 0 0.104783 0.107598 0 1.035971 0
|
| 58 |
+
H H24 1 0.84973386 0.84982481 0.77546773 1 0.11286 0 0.11986 0.093192 0 0.999364 0
|
| 59 |
+
H H25 1 0.65027576 0.15017441 0.27546310 1 0.112708 0 0.119863 0.093241 0 0.999424 0
|
| 60 |
+
H H26 1 0.15028730 0.15018550 0.22453574 1 0.112662 0 0.119813 0.093202 0 0.999398 0
|
| 61 |
+
H H27 1 0.34973545 0.84982690 0.72453550 1 0.11297 0 0.119867 0.093232 0 0.99932 0
|
| 62 |
+
H H28 1 0.65233818 0.81078562 0.62132450 1 0.111215 0 0.122462 0.094064 0 0.990712 0
|
| 63 |
+
H H29 1 0.84766214 0.18920845 0.12132019 1 0.111215 0 0.122454 0.093998 0 0.990734 0
|
| 64 |
+
H H30 1 0.34765029 0.18920390 0.37868221 1 0.111307 0 0.122429 0.093949 0 0.990775 0
|
| 65 |
+
H H31 1 0.15234787 0.81079284 0.87867882 1 0.111185 0 0.122466 0.094061 0 0.990698 0
|
| 66 |
+
H H32 1 0.65806846 0.02830307 0.61447970 1 0.064054 0 0.111676 0.117158 0 1.005294 0
|
| 67 |
+
H H33 1 0.84193909 0.97169196 0.11447935 1 0.063895 0 0.111642 0.117102 0 1.005385 0
|
| 68 |
+
H H34 1 0.34192093 0.97168556 0.38552215 1 0.063834 0 0.111626 0.117104 0 1.005357 0
|
| 69 |
+
H H35 1 0.15807092 0.02830934 0.88552006 1 0.063896 0 0.11166 0.117108 0 1.005359 0
|
| 70 |
+
H H36 1 0.79944265 0.21073198 0.83832460 1 0.001206 0 0.080996 0.067025 0 1.091995 0
|
| 71 |
+
H H37 1 0.70056313 0.78926710 0.33832318 1 0.001111 0 0.081026 0.067068 0 1.091877 0
|
| 72 |
+
H H38 1 0.20056442 0.78926751 0.16167441 1 0.001115 0 0.080992 0.066975 0 1.09203 0
|
| 73 |
+
H H39 1 0.29944330 0.21074580 0.66167177 1 0.001113 0 0.080936 0.066952 0 1.092025 0
|
| 74 |
+
H H40 1 0.68336374 0.38924961 0.84645675 1 0.068501 0 0.090187 0.0868 0 1.03816 0
|
| 75 |
+
H H41 1 0.81663698 0.61074762 0.34645730 1 0.068478 0 0.090161 0.086804 0 1.038173 0
|
| 76 |
+
H H42 1 0.31664011 0.61074717 0.15354307 1 0.06849 0 0.090156 0.086759 0 1.038177 0
|
| 77 |
+
H H43 1 0.18336264 0.38926255 0.65354008 1 0.068448 0 0.090176 0.086809 0 1.038273 0
|
| 78 |
+
H H44 1 0.47111689 0.39504017 0.91781159 1 0.097607 0 0.104051 0.113185 0 1.002748 0
|
| 79 |
+
H H45 1 0.02888444 0.60495473 0.41781385 1 0.097507 0 0.104089 0.113266 0 1.002802 0
|
| 80 |
+
H H46 1 0.52888051 0.60495120 0.08218620 1 0.097616 0 0.104084 0.113285 0 1.002812 0
|
| 81 |
+
H H47 1 0.97110100 0.39504819 0.58218678 1 0.096907 0 0.104183 0.11338 0 1.002902 0
|
| 82 |
+
H H48 1 0.36615944 0.21634005 0.97460984 1 0.040458 0 0.098259 0.094216 0 1.010377 0
|
| 83 |
+
H H49 1 0.13384797 0.78365658 0.47460979 1 0.040373 0 0.098281 0.094307 0 1.010433 0
|
| 84 |
+
H H50 1 0.63383888 0.78365043 0.02538876 1 0.040352 0 0.098239 0.094231 0 1.01048 0
|
| 85 |
+
H H51 1 0.86613811 0.21634456 0.52539165 1 0.040226 0 0.098305 0.094362 0 1.010427 0
|
| 86 |
+
H H52 1 0.47566089 0.03413949 0.96384228 1 0.038404 0 0.09353 0.089918 0 1.039415 0
|
| 87 |
+
H H53 1 0.02435306 0.96585631 0.46384190 1 0.038522 0 0.093532 0.089972 0 1.039354 0
|
| 88 |
+
H H54 1 0.52434783 0.96585375 0.03615551 1 0.038529 0 0.093531 0.08995 0 1.039353 0
|
| 89 |
+
H H55 1 0.97563984 0.03414755 0.53615872 1 0.038683 0 0.093487 0.089932 0 1.039352 0
|
| 90 |
+
H H56 1 0.84007199 0.02781026 0.87449915 1 0.00179 0 0.079318 0.064725 0 1.031819 0
|
| 91 |
+
H H57 1 0.65993566 0.97218697 0.37449849 1 0.001639 0 0.07931 0.064666 0 1.031868 0
|
| 92 |
+
H H58 1 0.15992458 0.97217842 0.12549661 1 0.001874 0 0.079326 0.064686 0 1.031846 0
|
| 93 |
+
H H59 1 0.34006635 0.02782322 0.62550052 1 0.001568 0 0.079302 0.064693 0 1.031848 0
|
| 94 |
+
H H60 1 0.77081292 0.99076419 0.94115018 1 0.014962 0 0.0906 0.088387 0 0.976492 0
|
| 95 |
+
H H61 1 0.72920207 0.00923387 0.44114934 1 0.015093 0 0.090572 0.0883 0 0.97657 0
|
| 96 |
+
H H62 1 0.22919783 0.00923174 0.05884680 1 0.014954 0 0.090571 0.08833 0 0.976508 0
|
| 97 |
+
H H63 1 0.27079856 0.99077184 0.55885048 1 0.015069 0 0.090615 0.088393 0 0.976483 0
|
| 98 |
+
H H64 1 0.59007462 0.89357570 0.83663092 1 0.01616 0 0.082071 0.080145 0 1.011015 0
|
| 99 |
+
H H65 1 0.90993313 0.10642608 0.33663023 1 0.016114 0 0.082037 0.080101 0 1.010997 0
|
| 100 |
+
H H66 1 0.40992435 0.10641299 0.16336890 1 0.016038 0 0.082053 0.080153 0 1.011006 0
|
| 101 |
+
H H67 1 0.09007054 0.89358949 0.66337081 1 0.015963 0 0.082041 0.080118 0 1.01101 0
|
| 102 |
+
H H68 1 0.50107284 0.86859604 0.90159447 1 0.035061 0 0.092205 0.094135 0 0.990873 0
|
| 103 |
+
H H69 1 0.99893012 0.13141006 0.40159490 1 0.035015 0 0.092209 0.094092 0 0.990909 0
|
| 104 |
+
H H70 1 0.49891950 0.13140603 0.09840454 1 0.035095 0 0.092229 0.094184 0 0.990858 0
|
| 105 |
+
H H71 1 0.00106766 0.86860189 0.59840735 1 0.035051 0 0.092195 0.094098 0 0.990922 0
|
| 106 |
+
H H72 1 0.72413843 0.77535950 0.93321365 1 0.055418 0 0.094188 0.091261 0 0.992822 0
|
| 107 |
+
H H73 1 0.77585502 0.22463932 0.43320980 1 0.055241 0 0.094219 0.09132 0 0.992785 0
|
| 108 |
+
H H74 1 0.27583927 0.22462995 0.06679063 1 0.05526 0 0.094225 0.091226 0 0.992901 0
|
| 109 |
+
H H75 1 0.22413595 0.77536990 0.56679123 1 0.055319 0 0.094226 0.091224 0 0.992898 0
|
| 110 |
+
H H76 1 0.82081021 0.79937864 0.86896930 1 -0.003349 0 0.079789 0.063273 0 1.024014 0
|
| 111 |
+
H H77 1 0.67918979 0.20061766 0.36896390 1 -0.003347 0 0.07974 0.063184 0 1.024027 0
|
| 112 |
+
H H78 1 0.17917982 0.20060821 0.13103741 1 -0.003112 0 0.079808 0.063243 0 1.023885 0
|
| 113 |
+
H H79 1 0.32080743 0.79939249 0.63103592 1 -0.002949 0 0.079753 0.063203 0 1.023952 0
|
| 114 |
+
H H80 1 0.66211515 0.59093649 0.88708715 1 0.067728 0 0.1072 0.112019 0 0.97982 0
|
| 115 |
+
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|
qmof_database/relaxed_structures/qmof-98d6115.cif
ADDED
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_MnH10C14(N3O2)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.40394947
|
| 5 |
+
_cell_length_b 9.52070167
|
| 6 |
+
_cell_length_c 9.52397300
|
| 7 |
+
_cell_angle_alpha 81.77583608
|
| 8 |
+
_cell_angle_beta 75.40584468
|
| 9 |
+
_cell_angle_gamma 75.81111324
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural MnH10C14(N3O2)2
|
| 12 |
+
_chemical_formula_sum 'Mn2 H20 C28 N12 O8'
|
| 13 |
+
_cell_volume 797.00748472
|
| 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 0.73932579 0.95556477 0.70873592 1 0.612131 0.839628 4.656165 2.414024 4.458
|
| 33 |
+
Mn Mn1 1 0.23681424 0.69924073 0.95962063 1 0.698926 0.815163 3.216687 2.947249 3.082
|
| 34 |
+
H H2 1 0.38785377 0.01551040 0.61061548 1 0.107719 0.119682 -0.000343 1.015977 0.0
|
| 35 |
+
H H3 1 0.88452514 0.61537666 0.02767475 1 0.108414 0.119086 -0.000334 1.016429 0.0
|
| 36 |
+
H H4 1 0.59494407 0.49183752 0.78408523 1 0.320345 0.27229 0.000314 1.016799 0.001
|
| 37 |
+
H H5 1 0.10347455 0.77758849 0.47980463 1 0.323533 0.276256 -0.000551 0.991605 0.0
|
| 38 |
+
H H6 1 0.87801066 0.87655075 0.17233042 1 0.320026 0.273044 0.000354 1.01481 0.001
|
| 39 |
+
H H7 1 0.37288371 0.18113180 0.88265236 1 0.323184 0.278693 -0.000651 0.989948 0.0
|
| 40 |
+
H H8 1 0.07468324 0.30978203 0.24925939 1 0.098327 0.097998 -5.4e-05 1.018517 0.0
|
| 41 |
+
H H9 1 0.57691644 0.24516855 0.29682555 1 0.098368 0.09891 -0.000205 1.015674 0.0
|
| 42 |
+
H H10 1 0.58733535 0.92597107 0.07849360 1 0.105855 0.124786 -0.000698 1.043721 0.0
|
| 43 |
+
H H11 1 0.08582180 0.08788508 0.92561577 1 0.105224 0.12527 -0.000405 1.035184 0.0
|
| 44 |
+
H H12 1 0.96669555 0.11155617 0.40996826 1 0.107646 0.113269 0.000197 1.03044 0.0
|
| 45 |
+
H H13 1 0.47342753 0.40625317 0.09793765 1 0.109483 0.114788 -0.000448 1.043107 0.0
|
| 46 |
+
H H14 1 0.79028423 0.63591552 0.53274543 1 0.106366 0.122368 -0.00025 1.031433 0.0
|
| 47 |
+
H H15 1 0.29463730 0.53129353 0.62198062 1 0.10803 0.128167 -0.000241 1.018767 0.0
|
| 48 |
+
H H16 1 0.21373506 0.03146916 0.44820689 1 0.100472 0.100197 -0.000176 1.020013 0.0
|
| 49 |
+
H H17 1 0.71163249 0.45450116 0.03316421 1 0.099676 0.100455 -0.000153 1.025872 0.0
|
| 50 |
+
H H18 1 0.31007514 0.98580634 0.18824993 1 0.101643 0.103545 -0.000219 1.015012 0.0
|
| 51 |
+
H H19 1 0.80842709 0.19564532 0.98336017 1 0.101872 0.105458 -0.000197 1.020198 0.0
|
| 52 |
+
H H20 1 0.98502463 0.56562371 0.30695150 1 0.099335 0.094897 -0.000191 1.030651 0.0
|
| 53 |
+
H H21 1 0.48713149 0.30406372 0.55280638 1 0.099403 0.095106 -0.000211 1.027567 0.0
|
| 54 |
+
C C22 1 0.43049990 0.99371739 0.49683226 1 -0.085352 -0.143271 -0.001362 3.970776 -0.001
|
| 55 |
+
C C23 1 0.92818125 0.50269414 0.00315695 1 -0.085821 -0.142381 0.001303 3.972927 0.002
|
| 56 |
+
C C24 1 0.43845413 0.89188396 0.86955051 1 0.210787 0.439381 -0.02691 4.198657 -0.014
|
| 57 |
+
C C25 1 0.94378023 0.86813141 0.90647103 1 0.214996 0.449936 -0.001853 4.221541 0.003
|
| 58 |
+
C C26 1 0.54662747 0.74576264 0.83505202 1 0.215232 0.463123 -0.003448 4.213537 0.001
|
| 59 |
+
C C27 1 0.04754175 0.82042437 0.76137985 1 0.212679 0.453334 -0.029661 4.173951 -0.015
|
| 60 |
+
C C28 1 0.98816251 0.33545913 0.34783999 1 -0.091029 -0.075456 0.001653 4.003976 0.001
|
| 61 |
+
C C29 1 0.49200609 0.34434639 0.32242074 1 -0.092025 -0.079087 -0.005882 4.003694 -0.003
|
| 62 |
+
C C30 1 0.54319699 0.94220504 0.19334852 1 -0.090943 -0.157692 0.000997 3.96273 0.001
|
| 63 |
+
C C31 1 0.04116938 0.20200373 0.94454532 1 -0.093751 -0.163495 -0.009861 3.963808 -0.006
|
| 64 |
+
C C32 1 0.81945540 0.26464215 0.56181448 1 0.096556 0.116149 0.004821 4.056801 0.006
|
| 65 |
+
C C33 1 0.32759296 0.55954391 0.24994312 1 0.098038 0.115878 0.001521 4.025188 0.002
|
| 66 |
+
C C34 1 0.93042168 0.22435270 0.43630568 1 -0.087761 -0.152911 -0.001249 3.973721 -0.001
|
| 67 |
+
C C35 1 0.43679676 0.43324912 0.21059395 1 -0.087901 -0.152418 -0.000184 3.972973 0.0
|
| 68 |
+
C C36 1 0.82809143 0.52369509 0.50531616 1 -0.089255 -0.152175 0.001487 3.955179 0.001
|
| 69 |
+
C C37 1 0.33326829 0.50309236 0.50978154 1 -0.091301 -0.158528 -0.005766 3.954998 -0.004
|
| 70 |
+
C C38 1 0.76986983 0.41122019 0.59536089 1 0.108655 0.134211 4.6e-05 4.014789 0.0
|
| 71 |
+
C C39 1 0.27729899 0.59312057 0.39682987 1 0.109005 0.135676 0.001424 4.022445 0.002
|
| 72 |
+
C C40 1 0.64026999 0.93226601 0.28645206 1 0.104583 0.124554 0.000183 4.025971 0.0
|
| 73 |
+
C C41 1 0.13790830 0.29474182 0.93910551 1 0.106595 0.12935 0.002686 4.039225 0.004
|
| 74 |
+
C C42 1 0.33492665 0.00298676 0.40480976 1 -0.090563 -0.078562 0.001017 4.00386 0.001
|
| 75 |
+
C C43 1 0.83269536 0.41117744 0.00689206 1 -0.091853 -0.07995 -0.01061 4.000177 -0.006
|
| 76 |
+
C C44 1 0.39025547 0.97782477 0.25568297 1 -0.089401 -0.071814 -0.001022 3.994295 0.0
|
| 77 |
+
C C45 1 0.88799324 0.26331690 0.97881315 1 -0.090189 -0.071504 0.002606 3.995209 0.003
|
| 78 |
+
C C46 1 0.93723815 0.48237327 0.38147232 1 -0.091285 -0.075478 -0.00123 4.006395 -0.001
|
| 79 |
+
C C47 1 0.44085315 0.37847099 0.46918767 1 -0.091276 -0.072854 0.001216 4.009379 0.002
|
| 80 |
+
C C48 1 0.58574301 0.95734982 0.43539227 1 0.096112 0.110516 0.004343 4.058531 0.005
|
| 81 |
+
C C49 1 0.08331457 0.44239758 0.96870807 1 0.097821 0.108774 0.000525 4.035903 0.001
|
| 82 |
+
N N50 1 0.83319258 0.90797075 0.39077804 1 -0.068238 -0.019351 0.009678 3.202076 0.01
|
| 83 |
+
N N51 1 0.33248512 0.39710209 0.92130756 1 -0.074912 -0.027588 -0.051373 3.167837 -0.038
|
| 84 |
+
N N52 1 0.64536018 0.27106065 0.76563065 1 -0.069678 -0.019841 0.009891 3.198063 0.01
|
| 85 |
+
N N53 1 0.15472848 0.76511060 0.25733400 1 -0.076647 -0.030627 -0.034205 3.161629 -0.025
|
| 86 |
+
N N54 1 0.70985282 0.94079390 0.49331308 1 -0.217721 -0.240245 0.033703 3.486832 0.01
|
| 87 |
+
N N55 1 0.20863878 0.49918708 0.95669352 1 -0.24298 -0.214986 -0.017887 3.560906 -0.026
|
| 88 |
+
N N56 1 0.66270191 0.40657628 0.72205749 1 -0.244658 -0.145055 0.009116 3.663274 0.009
|
| 89 |
+
N N57 1 0.17141185 0.71976973 0.39315191 1 -0.24789 -0.14968 -0.010968 3.675294 -0.007
|
| 90 |
+
N N58 1 0.73880299 0.18410432 0.67044951 1 -0.220991 -0.243736 0.035174 3.503331 0.012
|
| 91 |
+
N N59 1 0.24782680 0.66931439 0.16951978 1 -0.238023 -0.218734 -0.016651 3.566033 -0.024
|
| 92 |
+
N N60 1 0.79354929 0.90253240 0.26697190 1 -0.243172 -0.137206 0.008339 3.635157 0.009
|
| 93 |
+
N N61 1 0.29105270 0.27472832 0.91041996 1 -0.251926 -0.15152 -0.020339 3.647666 -0.013
|
| 94 |
+
O O62 1 0.48758346 0.63479618 0.86869853 1 -0.282549 -0.493221 0.053974 2.349511 0.045
|
| 95 |
+
O O63 1 0.99450023 0.85458087 0.64766740 1 -0.281886 -0.496497 0.02015 2.278565 0.009
|
| 96 |
+
O O64 1 0.49039556 0.00674994 0.83274151 1 -0.282129 -0.502218 0.023244 2.306375 0.012
|
| 97 |
+
O O65 1 0.99919575 0.82788731 0.01874699 1 -0.28172 -0.493465 0.053099 2.372842 0.043
|
| 98 |
+
O O66 1 0.30232889 0.88824634 0.93203495 1 -0.287234 -0.455212 0.011333 2.410559 0.007
|
| 99 |
+
O O67 1 0.81235785 0.94179221 0.90740483 1 -0.289409 -0.483797 0.03903 2.353634 0.027
|
| 100 |
+
O O68 1 0.68306793 0.74432764 0.77603014 1 -0.294817 -0.491172 0.037278 2.314757 0.026
|
| 101 |
+
O O69 1 0.18033649 0.74854154 0.76626644 1 -0.290748 -0.458207 0.012235 2.376642 0.008
|
qmof_database/relaxed_structures/qmof-9964e9d.cif
ADDED
|
@@ -0,0 +1,155 @@
|
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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_ZnH24C30(NO2)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 5.33972172
|
| 5 |
+
_cell_length_b 12.65440191
|
| 6 |
+
_cell_length_c 21.42346293
|
| 7 |
+
_cell_angle_alpha 92.02129605
|
| 8 |
+
_cell_angle_beta 90.01851623
|
| 9 |
+
_cell_angle_gamma 102.15747068
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH24C30(NO2)2
|
| 12 |
+
_chemical_formula_sum 'Zn2 H48 C60 N4 O8'
|
| 13 |
+
_cell_volume 1414.21328699
|
| 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 0.38270527 0.99993242 0.74999318 1 1.243604 0 0.695709 0.756487 0 2.352216 0
|
| 35 |
+
Zn Zn1 1 0.61727366 0.00006704 0.25000614 1 1.243406 0 0.695748 0.756402 0 2.352346 0
|
| 36 |
+
H H2 1 0.37788338 0.91743279 0.61921402 1 0.148594 0 0.114026 0.084376 0 1.045817 0
|
| 37 |
+
H H3 1 0.46101906 0.08232449 0.88080152 1 0.135548 0 0.114499 0.085122 0 1.047853 0
|
| 38 |
+
H H4 1 0.62212529 0.08255119 0.38079613 1 0.148437 0 0.11409 0.084559 0 1.045776 0
|
| 39 |
+
H H5 1 0.53895722 0.91768470 0.11919617 1 0.135689 0 0.114459 0.085091 0 1.047978 0
|
| 40 |
+
H H6 1 0.08632105 0.79094089 0.54701453 1 0.087247 0 0.107007 0.116242 0 1.011004 0
|
| 41 |
+
H H7 1 0.29664158 0.20888685 0.95307367 1 0.090822 0 0.107044 0.115977 0 1.012904 0
|
| 42 |
+
H H8 1 0.91371142 0.20903825 0.45299410 1 0.087174 0 0.107012 0.11626 0 1.010999 0
|
| 43 |
+
H H9 1 0.70331078 0.79112317 0.04692170 1 0.090712 0 0.107095 0.116083 0 1.012842 0
|
| 44 |
+
H H10 1 0.54353164 0.73224904 0.69889122 1 0.09153 0 0.110232 0.11954 0 0.994664 0
|
| 45 |
+
H H11 1 0.81230581 0.26819044 0.80127017 1 0.097444 0 0.110411 0.119897 0 0.993488 0
|
| 46 |
+
H H12 1 0.45644848 0.26774156 0.30110415 1 0.091567 0 0.110179 0.119518 0 0.994625 0
|
| 47 |
+
H H13 1 0.18763767 0.73180181 0.19872290 1 0.098031 0 0.11044 0.119997 0 0.993431 0
|
| 48 |
+
H H14 1 0.86063546 0.85817379 0.76472119 1 0.165922 0 0.120152 0.103777 0 1.028674 0
|
| 49 |
+
H H15 1 0.00281029 0.14213274 0.73538562 1 0.164731 0 0.119931 0.104086 0 1.027949 0
|
| 50 |
+
H H16 1 0.13932475 0.14182568 0.23527672 1 0.165657 0 0.120182 0.103819 0 1.028683 0
|
| 51 |
+
H H17 1 0.99715125 0.85786191 0.26461031 1 0.164921 0 0.119998 0.104255 0 1.027911 0
|
| 52 |
+
H H18 1 0.68236798 0.67517665 0.52495462 1 0.058899 0 0.103467 0.101036 0 1.013664 0
|
| 53 |
+
H H19 1 0.00886327 0.32519069 0.97521902 1 0.060129 0 0.103139 0.101127 0 1.013174 0
|
| 54 |
+
H H20 1 0.31768609 0.32480827 0.47504341 1 0.058831 0 0.103388 0.101033 0 1.013629 0
|
| 55 |
+
H H21 1 0.99110753 0.67481127 0.02477336 1 0.05991 0 0.103094 0.101099 0 1.013026 0
|
| 56 |
+
H H22 1 0.30451332 0.62490164 0.63393620 1 0.067392 0 0.103693 0.099583 0 1.003068 0
|
| 57 |
+
H H23 1 0.68048097 0.37498669 0.86616140 1 0.066228 0 0.103473 0.098873 0 1.003841 0
|
| 58 |
+
H H24 1 0.69551361 0.37508893 0.36606243 1 0.067366 0 0.103709 0.099502 0 1.003052 0
|
| 59 |
+
H H25 1 0.31948758 0.62502578 0.13383217 1 0.065743 0 0.103522 0.098861 0 1.003955 0
|
| 60 |
+
H H26 1 0.40420584 0.60660012 0.45685295 1 0.074943 0 0.107151 0.110263 0 0.999897 0
|
| 61 |
+
H H27 1 0.79757624 0.39336333 0.04319715 1 0.073214 0 0.107061 0.109953 0 1.000239 0
|
| 62 |
+
H H28 1 0.59584074 0.39338479 0.54314508 1 0.07521 0 0.107166 0.110397 0 0.99984 0
|
| 63 |
+
H H29 1 0.20241903 0.60664262 0.95680046 1 0.073042 0 0.107025 0.109983 0 1.00026 0
|
| 64 |
+
H H30 1 0.92232525 0.49927386 0.61410539 1 0.039811 0 0.106944 0.110089 0 0.981802 0
|
| 65 |
+
H H31 1 0.42339428 0.50090463 0.88586248 1 0.038691 0 0.106673 0.110084 0 0.9813 0
|
| 66 |
+
H H32 1 0.07773465 0.50069645 0.38589649 1 0.039846 0 0.106931 0.110082 0 0.98198 0
|
| 67 |
+
H H33 1 0.57661292 0.49911021 0.11413628 1 0.038751 0 0.106638 0.11006 0 0.981365 0
|
| 68 |
+
H H34 1 0.73784083 0.24443097 0.58127498 1 0.049429 0 0.089968 0.106515 0 1.022141 0
|
| 69 |
+
H H35 1 0.49356564 0.75558217 0.91880185 1 0.058815 0 0.090296 0.107334 0 1.0225 0
|
| 70 |
+
H H36 1 0.26222144 0.75557413 0.41872728 1 0.049679 0 0.090029 0.10656 0 1.022199 0
|
| 71 |
+
H H37 1 0.50641947 0.24442220 0.08119292 1 0.058763 0 0.09027 0.107281 0 1.022544 0
|
| 72 |
+
H H38 1 0.93836067 0.15578727 0.60528938 1 0.089266 0 0.09955 0.13413 0 0.9946 0
|
| 73 |
+
H H39 1 0.78262202 0.84415859 0.89479935 1 0.097259 0 0.100032 0.134936 0 0.994571 0
|
| 74 |
+
H H40 1 0.06163575 0.84420971 0.39471548 1 0.089433 0 0.099556 0.134194 0 0.994493 0
|
| 75 |
+
H H41 1 0.21738994 0.15584327 0.10520283 1 0.097277 0 0.100009 0.134921 0 0.994733 0
|
| 76 |
+
H H42 1 0.88513468 0.97504932 0.55743922 1 0.072794 0 0.095012 0.098176 0 1.043897 0
|
| 77 |
+
H H43 1 0.91024172 0.02479575 0.94269561 1 0.069567 0 0.09447 0.09739 0 1.044099 0
|
| 78 |
+
H H44 1 0.11489306 0.02495411 0.44256813 1 0.073336 0 0.095089 0.098308 0 1.043935 0
|
| 79 |
+
H H45 1 0.08974899 0.97520857 0.05730382 1 0.069013 0 0.094464 0.097387 0 1.04411 0
|
| 80 |
+
H H46 1 0.32410367 0.16381294 0.52152234 1 0.03742 0 0.095829 0.097156 0 1.023468 0
|
| 81 |
+
H H47 1 0.16022978 0.83633505 0.97834116 1 0.05575 0 0.096109 0.096904 0 1.023436 0
|
| 82 |
+
H H48 1 0.67590477 0.83618557 0.47849096 1 0.037359 0 0.09585 0.097208 0 1.02356 0
|
| 83 |
+
H H49 1 0.83976201 0.16366765 0.02165776 1 0.05569 0 0.096116 0.096923 0 1.023433 0
|
| 84 |
+
C C50 1 0.19181004 0.87374867 0.63490540 1 0.420836 0 0.046811 0.094089 0 3.934537 0
|
| 85 |
+
C C51 1 0.31872939 0.12614092 0.86514789 1 0.443969 0 0.046965 0.093502 0 3.937718 0
|
| 86 |
+
C C52 1 0.80819997 0.12623051 0.36509996 1 0.421161 0 0.046729 0.093861 0 3.934718 0
|
| 87 |
+
C C53 1 0.68124194 0.87386582 0.13485160 1 0.443447 0 0.046931 0.09352 0 3.937827 0
|
| 88 |
+
C C54 1 0.02752550 0.80261653 0.59503083 1 0.034837 0 -0.081717 -0.176264 0 3.934087 0
|
| 89 |
+
C C55 1 0.22587455 0.19730566 0.90507880 1 0.016686 0 -0.082611 -0.176539 0 3.93473 0
|
| 90 |
+
C C56 1 0.97249336 0.19736912 0.40497375 1 0.034684 0 -0.081776 -0.176276 0 3.934152 0
|
| 91 |
+
C C57 1 0.77408581 0.80269787 0.09491875 1 0.016474 0 -0.082728 -0.176744 0 3.934871 0
|
| 92 |
+
C C58 1 0.78579411 0.74867962 0.61606418 1 -0.023641 0 0.007751 0.145853 0 4.027604 0
|
| 93 |
+
C C59 1 0.03830776 0.25150093 0.88409932 1 -0.029192 0 0.009098 0.147168 0 4.02395 0
|
| 94 |
+
C C60 1 0.21420967 0.25131335 0.38393731 1 -0.024153 0 0.007802 0.145789 0 4.027469 0
|
| 95 |
+
C C61 1 0.96164683 0.74849855 0.11589860 1 -0.070044 0 0.009233 0.147181 0 4.024298 0
|
| 96 |
+
C C62 1 0.72707082 0.76945233 0.67882941 1 -0.12727 0 -0.081697 -0.174829 0 3.911696 0
|
| 97 |
+
C C63 1 0.95851967 0.23081811 0.82132507 1 0.003323 0 -0.082225 -0.17575 0 3.910506 0
|
| 98 |
+
C C64 1 0.27293324 0.23053745 0.32116687 1 -0.126891 0 -0.08165 -0.174646 0 3.911527 0
|
| 99 |
+
C C65 1 0.04143079 0.76918060 0.17866816 1 0.002724 0 -0.08226 -0.175699 0 3.91056 0
|
| 100 |
+
C C66 1 0.90221501 0.84050733 0.71626362 1 0.521919 0 0.051919 0.111613 0 3.921823 0
|
| 101 |
+
C C67 1 0.06215011 0.15965333 0.78386533 1 0.437024 0 0.052439 0.110956 0 3.923592 0
|
| 102 |
+
C C68 1 0.09778477 0.15948889 0.28373608 1 0.522057 0 0.051945 0.111555 0 3.921795 0
|
| 103 |
+
C C69 1 0.93778949 0.84034615 0.21613212 1 0.437434 0 0.052184 0.110413 0 3.923707 0
|
| 104 |
+
C C70 1 0.61073296 0.67942033 0.57254511 1 -0.090805 0 -0.086742 -0.138282 0 3.995645 0
|
| 105 |
+
C C71 1 0.93282499 0.32091229 0.92762115 1 -0.136811 0 -0.087276 -0.139215 0 3.99383 0
|
| 106 |
+
C C72 1 0.38929768 0.32055892 0.42745185 1 -0.00807 0 -0.086686 -0.138413 0 3.995667 0
|
| 107 |
+
C C73 1 0.06713563 0.67908803 0.07237352 1 -0.096298 0 -0.087409 -0.13937 0 3.993555 0
|
| 108 |
+
C C74 1 0.37249622 0.62345058 0.58582065 1 0.013428 0 -0.079594 -0.112055 0 3.987741 0
|
| 109 |
+
C C75 1 0.75010156 0.37665703 0.91427527 1 0.034004 0 -0.078891 -0.110628 0 3.985135 0
|
| 110 |
+
C C76 1 0.62752469 0.37653922 0.41417470 1 -0.068831 0 -0.0796 -0.11187 0 3.987456 0
|
| 111 |
+
C C77 1 0.24989281 0.62335463 0.08571827 1 0.034396 0 -0.078736 -0.110371 0 3.985209 0
|
| 112 |
+
C C78 1 0.18941378 0.56073690 0.54149317 1 -0.044245 0 -0.011039 0.098114 0 4.042258 0
|
| 113 |
+
C C79 1 0.62910266 0.43937475 0.95852302 1 -0.02689 0 -0.012147 0.096994 0 4.042232 0
|
| 114 |
+
C C80 1 0.81061701 0.43924642 0.45850248 1 -0.044237 0 -0.011072 0.098323 0 4.041911 0
|
| 115 |
+
C C81 1 0.37088046 0.56063686 0.04147519 1 -0.026115 0 -0.012104 0.097049 0 4.042416 0
|
| 116 |
+
C C82 1 0.22792016 0.56021327 0.47632321 1 -0.05856 0 -0.084158 -0.121904 0 3.965197 0
|
| 117 |
+
C C83 1 0.66764695 0.43978669 0.02371657 1 -0.008405 0 -0.083833 -0.121595 0 3.966096 0
|
| 118 |
+
C C84 1 0.77212025 0.43976679 0.52367376 1 -0.058643 0 -0.084112 -0.122239 0 3.965043 0
|
| 119 |
+
C C85 1 0.33233466 0.56021440 0.97628185 1 -0.008348 0 -0.083874 -0.121807 0 3.966471 0
|
| 120 |
+
C C86 1 0.95678442 0.49923264 0.56387915 1 0.026231 0 -0.083517 -0.121994 0 3.971746 0
|
| 121 |
+
C C87 1 0.45780593 0.50083741 0.93609076 1 -0.054159 0 -0.082433 -0.121121 0 3.971705 0
|
| 122 |
+
C C88 1 0.04326722 0.50074742 0.43611876 1 0.025884 0 -0.083579 -0.122265 0 3.972052 0
|
| 123 |
+
C C89 1 0.54218387 0.49917258 0.06390741 1 -0.054453 0 -0.082412 -0.121233 0 3.97169 0
|
| 124 |
+
C C90 1 0.57364640 0.13651061 0.65291052 1 1.566719 0 0.196669 0.627415 0 4.172946 0
|
| 125 |
+
C C91 1 0.43712246 0.86341878 0.84712693 1 1.577272 0 0.196581 0.625933 0 4.174313 0
|
| 126 |
+
C C92 1 0.42636375 0.86351387 0.34709454 1 1.566172 0 0.196657 0.627335 0 4.172623 0
|
| 127 |
+
C C93 1 0.56288074 0.13659930 0.15287144 1 1.576543 0 0.196573 0.625777 0 4.174387 0
|
| 128 |
+
C C94 1 0.74058149 0.16188731 0.59482685 1 -0.07416 0 -0.167323 -0.34694 0 3.924701 0
|
| 129 |
+
C C95 1 0.57876096 0.83808976 0.90521596 1 -0.085506 0 -0.168426 -0.349657 0 3.927344 0
|
| 130 |
+
C C96 1 0.25945307 0.83811853 0.40518149 1 -0.07459 0 -0.167402 -0.347194 0 3.9247 0
|
| 131 |
+
C C97 1 0.42124340 0.16191938 0.09478686 1 -0.084728 0 -0.168416 -0.349641 0 3.927735 0
|
| 132 |
+
C C98 1 0.71611402 0.98629925 0.53224521 1 -0.091472 0 -0.09884 -0.143847 0 4.000939 0
|
| 133 |
+
C C99 1 0.72996551 0.01364422 0.96784066 1 -0.126497 0 -0.097698 -0.142022 0 3.999827 0
|
| 134 |
+
C C100 1 0.28389418 0.01370255 0.46776303 1 -0.092092 0 -0.098911 -0.144036 0 4.001127 0
|
| 135 |
+
C C101 1 0.27003016 0.98636251 0.03216024 1 -0.126242 0 -0.097737 -0.142114 0 3.999441 0
|
| 136 |
+
C C102 1 0.62280865 0.08044894 0.54422105 1 0.019656 0 -0.016271 0.122983 0 3.988305 0
|
| 137 |
+
C C103 1 0.54237209 0.91960307 0.95577269 1 0.038713 0 -0.016541 0.122068 0 3.988387 0
|
| 138 |
+
C C104 1 0.37723168 0.91956095 0.45578738 1 0.019777 0 -0.016362 0.122998 0 3.988614 0
|
| 139 |
+
C C105 1 0.45762732 0.08040367 0.04422727 1 0.038306 0 -0.016443 0.122224 0 3.988079 0
|
| 140 |
+
C C106 1 0.40360305 0.09245250 0.51150814 1 -0.068898 0 -0.098302 -0.144079 0 3.986619 0
|
| 141 |
+
C C107 1 0.31108735 0.90762856 0.98841256 1 -0.069179 0 -0.098728 -0.143162 0 3.986868 0
|
| 142 |
+
C C108 1 0.59640152 0.90754204 0.48849760 1 -0.068691 0 -0.098236 -0.14404 0 3.986928 0
|
| 143 |
+
C C109 1 0.68891152 0.09237333 0.01158635 1 -0.069261 0 -0.098766 -0.143264 0 3.987143 0
|
| 144 |
+
N N110 1 0.13101843 0.89288003 0.69477828 1 -1.268074 0 -0.329119 -0.231314 0 3.56338 0
|
| 145 |
+
N N111 1 0.23849001 0.10709349 0.80529572 1 -1.268215 0 -0.328957 -0.230214 0 3.562677 0
|
| 146 |
+
N N112 1 0.86895927 0.10711697 0.30522471 1 -1.267969 0 -0.329103 -0.23126 0 3.563054 0
|
| 147 |
+
N N113 1 0.76148212 0.89291489 0.19470195 1 -1.268148 0 -0.328731 -0.229811 0 3.562705 0
|
| 148 |
+
O O114 1 0.63562612 0.06215422 0.68682242 1 -1.177751 0 -0.342069 -0.56864 0 2.309598 0
|
| 149 |
+
O O115 1 0.57361989 0.93756258 0.81311558 1 -1.18432 0 -0.341507 -0.567841 0 2.309931 0
|
| 150 |
+
O O116 1 0.36432792 0.93784041 0.31317444 1 -1.177107 0 -0.341989 -0.568496 0 2.309565 0
|
| 151 |
+
O O117 1 0.42640429 0.06245625 0.18688794 1 -1.18392 0 -0.341562 -0.567829 0 2.310269 0
|
| 152 |
+
O O118 1 0.38884951 0.18054398 0.66255636 1 -1.183644 0 -0.344048 -0.579261 0 2.080716 0
|
| 153 |
+
O O119 1 0.20812155 0.81964596 0.83755883 1 -1.191866 0 -0.344388 -0.578322 0 2.081211 0
|
| 154 |
+
O O120 1 0.61122544 0.81950150 0.33745248 1 -1.183533 0 -0.344114 -0.579265 0 2.080391 0
|
| 155 |
+
O O121 1 0.79188193 0.18038019 0.16244207 1 -1.191643 0 -0.344358 -0.578192 0 2.080801 0
|
qmof_database/relaxed_structures/qmof-9b8979a.cif
ADDED
|
@@ -0,0 +1,157 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Zr6H17C52S10N2O32F5
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 16.46317024
|
| 5 |
+
_cell_length_b 16.45346192
|
| 6 |
+
_cell_length_c 16.52497217
|
| 7 |
+
_cell_angle_alpha 61.64784530
|
| 8 |
+
_cell_angle_beta 59.81641962
|
| 9 |
+
_cell_angle_gamma 60.28052064
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Zr6H17C52S10N2O32F5
|
| 12 |
+
_chemical_formula_sum 'Zr6 H17 C52 S10 N2 O32 F5'
|
| 13 |
+
_cell_volume 3204.99197561
|
| 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_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 0.88732146 0.90327392 0.59747589 1 2.632822 0 1.629377 2.37237 0 2.78589 0
|
| 35 |
+
Zr Zr1 1 0.11150125 0.10263279 0.39813395 1 2.638247 0 1.631199 2.374855 0 2.777232 0
|
| 36 |
+
Zr Zr2 1 0.10132638 0.89353570 0.60777226 1 2.638936 0 1.623533 2.378317 0 2.732617 0
|
| 37 |
+
Zr Zr3 1 0.89748449 0.11244011 0.38869612 1 2.634624 0 1.618485 2.374702 0 2.738107 0
|
| 38 |
+
Zr Zr4 1 0.10848621 0.89365354 0.38934506 1 2.638961 0 1.619998 2.378961 0 2.728292 0
|
| 39 |
+
Zr Zr5 1 0.89027877 0.11164620 0.60732611 1 2.637992 0 1.620248 2.37776 0 2.731687 0
|
| 40 |
+
H H6 1 0.07629227 0.75282999 0.57821874 1 0.591374 0 0.332045 0.42535 0 0.852852 0
|
| 41 |
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H H7 1 0.09257105 0.08262199 0.24793064 1 0.605604 0 0.332426 0.426445 0 0.853446 0
|
| 42 |
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H H8 1 0.08295873 0.08161196 0.59012251 1 0.60794 0 0.330799 0.424316 0 0.85426 0
|
| 43 |
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H H9 1 0.74465199 0.09491592 0.57678621 1 0.594202 0 0.330705 0.424291 0 0.85405 0
|
| 44 |
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H H10 1 0.12467622 0.61292341 0.36164952 1 0.125588 0 0.123677 0.149751 0 0.965896 0
|
| 45 |
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H H11 1 0.61166532 0.12624308 0.89971820 1 0.11564 0 0.12208 0.147563 0 0.970064 0
|
| 46 |
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H H12 1 0.86686442 0.12424414 0.11856040 1 0.130481 0 0.119319 0.144709 0 0.974644 0
|
| 47 |
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H H13 1 0.62347210 0.39800650 0.36227853 1 0.106575 0 0.121542 0.147521 0 0.96968 0
|
| 48 |
+
H H14 1 0.09609539 0.64272910 0.87155379 1 0.042792 0 0.105442 0.110366 0 1.025828 0
|
| 49 |
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H H15 1 0.84199736 0.65485918 0.85008846 1 0.078871 0 0.103351 0.119864 0 1.011284 0
|
| 50 |
+
H H16 1 0.88899785 0.37672473 0.13713981 1 0.050771 0 0.102148 0.105611 0 1.032493 0
|
| 51 |
+
H H17 1 0.15279311 0.35451526 0.14926095 1 0.097885 0 0.104324 0.121822 0 1.010594 0
|
| 52 |
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H H18 1 0.62180812 0.87627918 0.60972752 1 0.144559 0 0.122181 0.148333 0 0.97141 0
|
| 53 |
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H H19 1 0.20396295 0.55160095 0.92503134 1 0.44248 0 0.307218 0.301008 0 0.958533 0
|
| 54 |
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H H20 1 0.24135884 0.46388530 0.02048969 1 0.456466 0 0.311291 0.304845 0 0.938549 0
|
| 55 |
+
H H21 1 0.82194548 0.42860770 0.04296107 1 0.444632 0 0.302877 0.293622 0 0.964186 0
|
| 56 |
+
H H22 1 0.77397590 0.52569478 0.95849419 1 0.430865 0 0.309556 0.303288 0 0.93748 0
|
| 57 |
+
C C23 1 0.99354275 0.73977059 0.48436743 1 1.59278 0 0.226122 0.643103 0 4.158134 0
|
| 58 |
+
C C24 1 0.28185547 0.98797444 0.23555438 1 1.587843 0 0.223629 0.662657 0 4.156127 0
|
| 59 |
+
C C25 1 0.99731052 0.27269658 0.50507797 1 1.581391 0 0.224495 0.663422 0 4.153711 0
|
| 60 |
+
C C26 1 0.72399716 0.00896044 0.76810556 1 1.576526 0 0.22719 0.644404 0 4.156443 0
|
| 61 |
+
C C27 1 0.97854715 0.74193177 0.76656613 1 1.513059 0 0.234073 0.64183 0 4.086199 0
|
| 62 |
+
C C28 1 0.73117021 0.00735592 0.48519330 1 1.577678 0 0.224692 0.642395 0 4.159277 0
|
| 63 |
+
C C29 1 0.01250096 0.27123040 0.23633060 1 1.532025 0 0.235129 0.643652 0 4.081923 0
|
| 64 |
+
C C30 1 0.27565563 0.99134663 0.50132955 1 1.61363 0 0.223728 0.664082 0 4.157966 0
|
| 65 |
+
C C31 1 0.27182527 0.73056417 0.49709002 1 1.586857 0 0.224028 0.665122 0 4.148285 0
|
| 66 |
+
C C32 1 0.98994383 0.99712767 0.77798495 1 1.595564 0 0.224008 0.663932 0 4.152232 0
|
| 67 |
+
C C33 1 0.73389698 0.28238249 0.49313422 1 1.580206 0 0.226348 0.644375 0 4.153291 0
|
| 68 |
+
C C34 1 0.00039427 0.00042742 0.22627535 1 1.574699 0 0.227295 0.646445 0 4.149137 0
|
| 69 |
+
C C35 1 0.92637748 0.42346617 0.56219258 1 0.566889 0 0.100786 0.251178 0 4.083502 0
|
| 70 |
+
C C36 1 0.06097106 0.59383603 0.42307076 1 0.079746 0 -0.085983 -0.130777 0 3.956586 0
|
| 71 |
+
C C37 1 0.99452044 0.36475575 0.50108422 1 -0.073912 0 -0.035606 -0.246963 0 3.970669 0
|
| 72 |
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C C38 1 0.99249552 0.65035947 0.48578181 1 -0.206012 0 -0.020819 -0.11539 0 3.964089 0
|
| 73 |
+
C C39 1 0.03614720 0.51117781 0.45110807 1 -0.145978 0 -0.019768 0.00529 0 4.084316 0
|
| 74 |
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C C40 1 0.94888775 0.50719517 0.53485305 1 -0.156912 0 -0.033718 -0.139022 0 4.113996 0
|
| 75 |
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C C41 1 0.42297772 0.92703381 0.08831416 1 0.555074 0 0.100688 0.250371 0 4.085169 0
|
| 76 |
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C C42 1 0.59012140 0.06492499 0.91887017 1 0.088057 0 -0.086419 -0.13205 0 3.96194 0
|
| 77 |
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C C43 1 0.37123529 0.98809947 0.14706564 1 -0.093725 0 -0.036733 -0.247642 0 3.973376 0
|
| 78 |
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C C44 1 0.63910000 0.00372734 0.86103668 1 -0.205809 0 -0.020505 -0.11444 0 3.965049 0
|
| 79 |
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C C45 1 0.51136861 0.03626292 0.00219627 1 -0.162903 0 -0.02038 0.004976 0 4.087305 0
|
| 80 |
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C C46 1 0.50291929 0.95343238 0.00541252 1 -0.123427 0 -0.032945 -0.136583 0 4.109664 0
|
| 81 |
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C C47 1 0.05646180 0.93036384 0.91721293 1 0.614861 0 0.102053 0.25221 0 4.078375 0
|
| 82 |
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C C48 1 0.92835523 0.06269466 0.09353369 1 -0.060056 0 -0.089925 -0.136611 0 3.969269 0
|
| 83 |
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C C49 1 0.98970567 0.99556720 0.86766339 1 -0.128847 0 -0.035607 -0.245416 0 3.959575 0
|
| 84 |
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C C50 1 0.99700115 0.99736790 0.14035906 1 -0.098019 0 -0.020385 -0.115877 0 3.956819 0
|
| 85 |
+
C C51 1 0.95017269 0.03771071 0.01223883 1 -0.106077 0 -0.021078 0.006722 0 4.084926 0
|
| 86 |
+
C C52 1 0.03523899 0.95325298 0.99948283 1 -0.176509 0 -0.032906 -0.138368 0 4.10704 0
|
| 87 |
+
C C53 1 0.41383848 0.59423392 0.56099885 1 0.551184 0 0.099828 0.250611 0 4.080096 0
|
| 88 |
+
C C54 1 0.59747319 0.42159557 0.42507319 1 0.11655 0 -0.087352 -0.131816 0 3.957159 0
|
| 89 |
+
C C55 1 0.36350141 0.64470519 0.49506618 1 -0.120294 0 -0.036149 -0.247446 0 3.962743 0
|
| 90 |
+
C C56 1 0.64540830 0.37222543 0.49257456 1 -0.218934 0 -0.020566 -0.116045 0 3.954186 0
|
| 91 |
+
C C57 1 0.51316305 0.50294150 0.45016141 1 -0.191785 0 -0.019871 0.007784 0 4.079347 0
|
| 92 |
+
C C58 1 0.49908630 0.51341630 0.53668776 1 -0.107679 0 -0.03419 -0.141325 0 4.111266 0
|
| 93 |
+
C C59 1 0.03967213 0.60992394 0.90089691 1 -0.02945 0 -0.098504 -0.166405 0 3.984169 0
|
| 94 |
+
C C60 1 0.89407645 0.61799299 0.88914997 1 -0.014223 0 -0.109985 -0.239876 0 3.971975 0
|
| 95 |
+
C C61 1 0.88596330 0.53574462 0.97039904 1 0.369337 0 0.097923 0.261523 0 4.085375 0
|
| 96 |
+
C C62 1 0.95593933 0.48813336 0.02047403 1 0.025271 0 -0.010857 -0.002293 0 3.973829 0
|
| 97 |
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C C63 1 0.94908424 0.40576479 0.10434359 1 0.002295 0 -0.102552 -0.173148 0 3.997987 0
|
| 98 |
+
C C64 1 0.09851488 0.39365482 0.11238605 1 0.026727 0 -0.110041 -0.243814 0 3.969973 0
|
| 99 |
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C C65 1 0.10744517 0.47536133 0.03039803 1 0.398609 0 0.100693 0.26806 0 4.087207 0
|
| 100 |
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C C66 1 0.03471712 0.52571808 0.98298509 1 0.02297 0 -0.010207 -0.004509 0 3.969602 0
|
| 101 |
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C C67 1 0.97037032 0.65506677 0.85497609 1 0.030925 0 -0.025234 -0.027856 0 4.051649 0
|
| 102 |
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C C68 1 0.01935204 0.35953692 0.14932678 1 -0.075796 0 -0.025364 -0.024427 0 4.052983 0
|
| 103 |
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C C69 1 0.41793968 0.05697048 0.42962103 1 0.537139 0 0.100628 0.251378 0 4.080234 0
|
| 104 |
+
C C70 1 0.59679014 0.93535659 0.55033630 1 0.008944 0 -0.086436 -0.130032 0 3.959055 0
|
| 105 |
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C C71 1 0.36717439 0.99091957 0.49642742 1 -0.082938 0 -0.036092 -0.247585 0 3.968739 0
|
| 106 |
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C C72 1 0.64459405 0.00340742 0.48391731 1 -0.141025 0 -0.021699 -0.116327 0 3.963766 0
|
| 107 |
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C C73 1 0.51425249 0.95490851 0.52990472 1 -0.161455 0 -0.019674 0.006525 0 4.084139 0
|
| 108 |
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C C74 1 0.50169629 0.03768169 0.44769070 1 -0.14189 0 -0.034155 -0.13976 0 4.114301 0
|
| 109 |
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S S75 1 0.08814822 0.41272471 0.40791501 1 0.260058 0 0.090642 0.1484 0 2.74522 0
|
| 110 |
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S S76 1 0.89735695 0.60456481 0.57889190 1 0.281715 0 0.088751 0.150241 0 2.755715 0
|
| 111 |
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S S77 1 0.42162102 0.07945648 0.10069810 1 0.262216 0 0.086182 0.141247 0 2.749725 0
|
| 112 |
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S S78 1 0.59121077 0.91076207 0.90683352 1 0.284051 0 0.094453 0.158068 0 2.753237 0
|
| 113 |
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S S79 1 0.89852822 0.08686540 0.92324245 1 0.257603 0 0.081958 0.134568 0 2.735084 0
|
| 114 |
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S S80 1 0.08806627 0.90468146 0.08694664 1 0.296398 0 0.096396 0.16162 0 2.734637 0
|
| 115 |
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S S81 1 0.42212984 0.59247956 0.40066453 1 0.279147 0 0.087739 0.143253 0 2.733112 0
|
| 116 |
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S S82 1 0.58920530 0.42405900 0.58675370 1 0.292032 0 0.092507 0.156481 0 2.739295 0
|
| 117 |
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S S83 1 0.42344457 0.90277733 0.58281098 1 0.28588 0 0.091545 0.148137 0 2.728132 0
|
| 118 |
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S S84 1 0.59079475 0.09117824 0.39573054 1 0.272672 0 0.088746 0.149777 0 2.740011 0
|
| 119 |
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N N85 1 0.18350615 0.51027583 0.99608291 1 -1.259404 0 -0.594154 -0.617172 0 3.326931 0
|
| 120 |
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N N86 1 0.80930028 0.50093446 0.00553418 1 -1.23697 0 -0.598635 -0.619445 0 3.316412 0
|
| 121 |
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O O87 1 0.92203495 0.77783405 0.55196257 1 -1.177113 0 -0.35708 -0.617295 0 2.293946 0
|
| 122 |
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O O88 1 0.24772364 0.05634834 0.27260167 1 -1.176663 0 -0.355901 -0.613312 0 2.277776 0
|
| 123 |
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O O89 1 0.07055810 0.23386447 0.43868786 1 -1.178287 0 -0.356127 -0.612948 0 2.274997 0
|
| 124 |
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O O90 1 0.75581287 0.94354876 0.72816176 1 -1.171174 0 -0.356701 -0.616899 0 2.293802 0
|
| 125 |
+
O O91 1 0.05009632 0.77262572 0.73502828 1 -1.181004 0 -0.355827 -0.617863 0 2.277341 0
|
| 126 |
+
O O92 1 0.76602622 0.07594236 0.41931079 1 -1.172026 0 -0.352039 -0.616744 0 2.253136 0
|
| 127 |
+
O O93 1 0.94164086 0.23971948 0.26707450 1 -1.17907 0 -0.359713 -0.625896 0 2.276536 0
|
| 128 |
+
O O94 1 0.23886546 0.92501437 0.57005033 1 -1.179794 0 -0.350025 -0.612059 0 2.234577 0
|
| 129 |
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O O95 1 0.23925538 0.76294598 0.42771124 1 -1.170773 0 -0.354016 -0.616376 0 2.247657 0
|
| 130 |
+
O O96 1 0.92207455 0.06787406 0.74388681 1 -1.179803 0 -0.354896 -0.618063 0 2.24689 0
|
| 131 |
+
O O97 1 0.76507707 0.24729114 0.56401539 1 -1.167902 0 -0.35211 -0.614762 0 2.262903 0
|
| 132 |
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O O98 1 0.06955637 0.93148879 0.25924089 1 -1.179094 0 -0.352116 -0.614189 0 2.262455 0
|
| 133 |
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O O99 1 0.05907810 0.92846474 0.74055305 1 -1.172607 0 -0.360105 -0.613505 0 2.276408 0
|
| 134 |
+
O O100 1 0.77076659 0.24625683 0.42345026 1 -1.176542 0 -0.358065 -0.612907 0 2.258518 0
|
| 135 |
+
O O101 1 0.93444824 0.07275835 0.25958497 1 -1.177617 0 -0.360203 -0.616916 0 2.258912 0
|
| 136 |
+
O O102 1 0.23156273 0.76509007 0.56865007 1 -1.167647 0 -0.361357 -0.616597 0 2.276343 0
|
| 137 |
+
O O103 1 0.91344773 0.77946844 0.72625477 1 -1.176854 0 -0.36684 -0.623874 0 2.304583 0
|
| 138 |
+
O O104 1 0.23949181 0.06082825 0.43559298 1 -1.180083 0 -0.367236 -0.617013 0 2.309104 0
|
| 139 |
+
O O105 1 0.08008475 0.23102704 0.27408187 1 -1.185729 0 -0.364545 -0.621479 0 2.303485 0
|
| 140 |
+
O O106 1 0.76290793 0.94105660 0.55488380 1 -1.183317 0 -0.362289 -0.612539 0 2.289852 0
|
| 141 |
+
O O107 1 0.75799287 0.07803474 0.73477200 1 -1.179282 0 -0.357611 -0.61135 0 2.253934 0
|
| 142 |
+
O O108 1 0.06588037 0.77052100 0.41802536 1 -1.179953 0 -0.35584 -0.609337 0 2.25114 0
|
| 143 |
+
O O109 1 0.24434427 0.92196495 0.26708996 1 -1.164815 0 -0.360387 -0.612819 0 2.267367 0
|
| 144 |
+
O O110 1 0.92798293 0.23853010 0.57395017 1 -1.169029 0 -0.36103 -0.614087 0 2.268353 0
|
| 145 |
+
O O111 1 0.81699866 0.06982233 0.55381837 1 -1.222429 0 -0.693584 -1.070572 0 2.352905 0
|
| 146 |
+
O O112 1 0.05855521 0.05876925 0.56502310 1 -1.235855 0 -0.692702 -1.069635 0 2.354384 0
|
| 147 |
+
O O113 1 0.06650623 0.05885525 0.31901031 1 -1.232789 0 -0.694403 -1.071337 0 2.359626 0
|
| 148 |
+
O O114 1 0.05480595 0.82388697 0.55418501 1 -1.218161 0 -0.694285 -1.070469 0 2.358483 0
|
| 149 |
+
O O115 1 0.13322803 0.95343999 0.45704951 1 -1.20167 0 -0.789134 -1.15012 0 2.120866 0
|
| 150 |
+
O O116 1 0.95570412 0.96176710 0.44828984 1 -1.202323 0 -0.789423 -1.149524 0 2.116911 0
|
| 151 |
+
O O117 1 0.95796461 0.13470974 0.45702087 1 -1.19698 0 -0.790344 -1.148488 0 2.124916 0
|
| 152 |
+
O O118 1 0.94965832 0.96180936 0.62980888 1 -1.199391 0 -0.79067 -1.148473 0 2.124398 0
|
| 153 |
+
F F119 1 0.84671870 0.40395222 0.64029788 1 -0.624475 0 -0.090146 -0.110403 0 1.351205 0
|
| 154 |
+
F F120 1 0.40013364 0.85071787 0.10627759 1 -0.617126 0 -0.087944 -0.107778 0 1.352211 0
|
| 155 |
+
F F121 1 0.13480251 0.85302540 0.89073249 1 -0.624033 0 -0.087475 -0.106029 0 1.353541 0
|
| 156 |
+
F F122 1 0.38559717 0.61779525 0.64119654 1 -0.622098 0 -0.091047 -0.110866 0 1.351765 0
|
| 157 |
+
F F123 1 0.39156301 0.13296028 0.35498813 1 -0.623376 0 -0.088368 -0.108564 0 1.362773 0
|
qmof_database/relaxed_structures/qmof-9c2bfdc.cif
ADDED
|
@@ -0,0 +1,124 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CuH8C10SIN2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.09568246
|
| 5 |
+
_cell_length_b 9.93548631
|
| 6 |
+
_cell_length_c 13.38827085
|
| 7 |
+
_cell_angle_alpha 90.00006906
|
| 8 |
+
_cell_angle_beta 89.99998091
|
| 9 |
+
_cell_angle_gamma 100.80922990
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CuH8C10SIN2
|
| 12 |
+
_chemical_formula_sum 'Cu4 H32 C40 S4 I4 N8'
|
| 13 |
+
_cell_volume 1188.43125483
|
| 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 0.49282784 0.59902908 0.43856021 1 0 0.335584 0.172622 0 2.719441 0
|
| 34 |
+
Cu Cu1 1 0.50717432 0.90097154 0.93855769 1 0 0.335565 0.172592 0 2.719473 0
|
| 35 |
+
Cu Cu2 1 0.50716828 0.40097253 0.56144305 1 0 0.335572 0.172563 0 2.719538 0
|
| 36 |
+
Cu Cu3 1 0.49282952 0.09902490 0.06144183 1 0 0.335586 0.172605 0 2.719465 0
|
| 37 |
+
H H4 1 0.47102699 0.89226531 0.43092306 1 0 0.110603 0.080763 0 1.003811 0
|
| 38 |
+
H H5 1 0.52897581 0.60773838 0.93092103 1 0 0.110594 0.080745 0 1.003776 0
|
| 39 |
+
H H6 1 0.52897548 0.10774038 0.56907646 1 0 0.110575 0.080723 0 1.00381 0
|
| 40 |
+
H H7 1 0.47102341 0.39225706 0.06907775 1 0 0.110583 0.080754 0 1.00373 0
|
| 41 |
+
H H8 1 0.63614015 0.11819456 0.39788108 1 0 0.090633 0.111499 0 1.057077 0
|
| 42 |
+
H H9 1 0.36386197 0.38180852 0.89787933 1 0 0.090639 0.111522 0 1.05705 0
|
| 43 |
+
H H10 1 0.36386806 0.88180700 0.60211769 1 0 0.090629 0.111507 0 1.057026 0
|
| 44 |
+
H H11 1 0.63613043 0.61819105 0.10211869 1 0 0.090627 0.111489 0 1.057021 0
|
| 45 |
+
H H12 1 0.00646065 0.90212617 0.37572854 1 0 0.105492 0.121209 0 1.00003 0
|
| 46 |
+
H H13 1 0.99354327 0.59787742 0.87572937 1 0 0.105484 0.121206 0 0.999981 0
|
| 47 |
+
H H14 1 0.99354450 0.09787130 0.62427024 1 0 0.105464 0.121147 0 1.000084 0
|
| 48 |
+
H H15 1 0.00645460 0.40212726 0.12427090 1 0 0.105479 0.121192 0 1.000066 0
|
| 49 |
+
H H16 1 0.82500376 0.68642301 0.40655309 1 0 0.095223 0.067918 0 1.059953 0
|
| 50 |
+
H H17 1 0.17499884 0.81357961 0.90655057 1 0 0.095234 0.06794 0 1.059986 0
|
| 51 |
+
H H18 1 0.17499633 0.31357653 0.59344868 1 0 0.095221 0.067931 0 1.059955 0
|
| 52 |
+
H H19 1 0.82500278 0.18642197 0.09344895 1 0 0.095216 0.06791 0 1.059969 0
|
| 53 |
+
H H20 1 0.15732481 0.99350119 0.07130239 1 0 0.099613 0.072808 0 1.035201 0
|
| 54 |
+
H H21 1 0.84266929 0.50649683 0.57130243 1 0 0.099613 0.072792 0 1.035242 0
|
| 55 |
+
H H22 1 0.84267595 0.00649629 0.92869713 1 0 0.099601 0.072817 0 1.035238 0
|
| 56 |
+
H H23 1 0.15732509 0.49350171 0.42869783 1 0 0.099611 0.072841 0 1.035196 0
|
| 57 |
+
H H24 1 0.94815023 0.02267355 0.18423056 1 0 0.088207 0.108243 0 1.068589 0
|
| 58 |
+
H H25 1 0.05184820 0.47732715 0.68422822 1 0 0.088207 0.108207 0 1.068609 0
|
| 59 |
+
H H26 1 0.05185315 0.97732598 0.81577195 1 0 0.088175 0.108228 0 1.068634 0
|
| 60 |
+
H H27 1 0.94814487 0.52267036 0.31577279 1 0 0.088179 0.108241 0 1.068615 0
|
| 61 |
+
H H28 1 0.28037401 0.26736771 0.37623538 1 0 0.100296 0.114626 0 1.038609 0
|
| 62 |
+
H H29 1 0.71962988 0.23263328 0.87623565 1 0 0.100321 0.114637 0 1.038625 0
|
| 63 |
+
H H30 1 0.71963551 0.73263487 0.62376115 1 0 0.100337 0.114607 0 1.038631 0
|
| 64 |
+
H H31 1 0.28036230 0.76736527 0.12376312 1 0 0.100344 0.114627 0 1.038668 0
|
| 65 |
+
H H32 1 0.47279528 0.22288053 0.25790639 1 0 0.095608 0.077434 0 1.057087 0
|
| 66 |
+
H H33 1 0.52720491 0.27711823 0.75790824 1 0 0.095604 0.077418 0 1.057089 0
|
| 67 |
+
H H34 1 0.52721119 0.77711795 0.74209089 1 0 0.095634 0.077453 0 1.05705 0
|
| 68 |
+
H H35 1 0.47278814 0.72288442 0.24209277 1 0 0.095641 0.077431 0 1.057074 0
|
| 69 |
+
C C36 1 0.59088525 0.89898896 0.41890581 1 0 0.036605 0.094147 0 3.938675 0
|
| 70 |
+
C C37 1 0.40911603 0.60101266 0.91890380 1 0 0.036639 0.094247 0 3.938516 0
|
| 71 |
+
C C38 1 0.40911703 0.10101057 0.58109446 1 0 0.036635 0.094232 0 3.938668 0
|
| 72 |
+
C C39 1 0.59088317 0.39898791 0.08109348 1 0 0.036629 0.094205 0 3.938583 0
|
| 73 |
+
C C40 1 0.68289396 0.02475950 0.40080374 1 0 -0.095752 -0.177863 0 3.960683 0
|
| 74 |
+
C C41 1 0.31710816 0.47524358 0.90080060 1 0 -0.0958 -0.178016 0 3.960787 0
|
| 75 |
+
C C42 1 0.31711205 0.97524206 0.59919802 1 0 -0.095768 -0.177905 0 3.960796 0
|
| 76 |
+
C C43 1 0.68288753 0.52475598 0.09919818 1 0 -0.095787 -0.177894 0 3.960732 0
|
| 77 |
+
C C44 1 0.83611480 0.02939736 0.38434604 1 0 0.0042 0.0984 0 4.014573 0
|
| 78 |
+
C C45 1 0.16388951 0.47060569 0.88434367 1 0 0.004166 0.098391 0 4.014585 0
|
| 79 |
+
C C46 1 0.16389056 0.97060114 0.61565871 1 0 0.004159 0.098317 0 4.014691 0
|
| 80 |
+
C C47 1 0.83610771 0.52939591 0.11565735 1 0 0.004188 0.098339 0 4.014567 0
|
| 81 |
+
C C48 1 0.88872159 0.90550594 0.38714514 1 0 -0.093741 -0.184863 0 3.996299 0
|
| 82 |
+
C C49 1 0.11128210 0.59449665 0.88714394 1 0 -0.093701 -0.184793 0 3.996248 0
|
| 83 |
+
C C50 1 0.11128442 0.09449563 0.61285214 1 0 -0.093648 -0.184689 0 3.996314 0
|
| 84 |
+
C C51 1 0.88871469 0.40550291 0.11285184 1 0 -0.093657 -0.184774 0 3.996309 0
|
| 85 |
+
C C52 1 0.78808731 0.78474892 0.40489422 1 0 0.033554 0.088155 0 3.96735 0
|
| 86 |
+
C C53 1 0.21191308 0.71525371 0.90489310 1 0 0.033492 0.088048 0 3.967402 0
|
| 87 |
+
C C54 1 0.21191519 0.21525164 0.59510530 1 0 0.033521 0.088067 0 3.967417 0
|
| 88 |
+
C C55 1 0.78808371 0.28474584 0.09510642 1 0 0.033517 0.088111 0 3.967447 0
|
| 89 |
+
C C56 1 0.17937199 0.05086363 0.14096966 1 0 0.03017 0.086474 0 3.95168 0
|
| 90 |
+
C C57 1 0.82062513 0.44913598 0.64096936 1 0 0.030218 0.086516 0 3.951595 0
|
| 91 |
+
C C58 1 0.82063316 0.94913384 0.85903135 1 0 0.030216 0.086553 0 3.951557 0
|
| 92 |
+
C C59 1 0.17936727 0.55086359 0.35903016 1 0 0.030176 0.086484 0 3.951589 0
|
| 93 |
+
C C60 1 0.06323109 0.06891332 0.20356029 1 0 -0.094639 -0.177159 0 3.970372 0
|
| 94 |
+
C C61 1 0.93676800 0.43108536 0.70355995 1 0 -0.09463 -0.177105 0 3.970286 0
|
| 95 |
+
C C62 1 0.93677625 0.93108413 0.79644072 1 0 -0.094599 -0.17721 0 3.970477 0
|
| 96 |
+
C C63 1 0.06322418 0.56891319 0.29644032 1 0 -0.09458 -0.177174 0 3.970415 0
|
| 97 |
+
C C64 1 0.09633647 0.14858123 0.29022723 1 0 0.001264 0.088654 0 4.016962 0
|
| 98 |
+
C C65 1 0.90366393 0.35141860 0.79022607 1 0 0.001258 0.088659 0 4.016976 0
|
| 99 |
+
C C66 1 0.90367329 0.85141724 0.70977229 1 0 0.001209 0.088542 0 4.017228 0
|
| 100 |
+
C C67 1 0.09632737 0.64858097 0.20977345 1 0 0.001229 0.088559 0 4.017207 0
|
| 101 |
+
C C68 1 0.24626937 0.20513133 0.31020666 1 0 -0.092344 -0.169881 0 3.945976 0
|
| 102 |
+
C C69 1 0.75373211 0.29486853 0.81020624 1 0 -0.092374 -0.169898 0 3.946046 0
|
| 103 |
+
C C70 1 0.75374017 0.79486611 0.68979286 1 0 -0.092397 -0.169766 0 3.946215 0
|
| 104 |
+
C C71 1 0.24625873 0.70513413 0.18979477 1 0 -0.092434 -0.169881 0 3.946172 0
|
| 105 |
+
C C72 1 0.35531894 0.18012820 0.24345269 1 0 0.034875 0.099535 0 3.913127 0
|
| 106 |
+
C C73 1 0.64467993 0.31986952 0.74345306 1 0 0.034865 0.099511 0 3.913153 0
|
| 107 |
+
C C74 1 0.64468798 0.81986721 0.75654609 1 0 0.034875 0.099469 0 3.913234 0
|
| 108 |
+
C C75 1 0.35531180 0.68013211 0.25654870 1 0 0.034895 0.099596 0 3.913192 0
|
| 109 |
+
S S76 1 0.95368392 0.18987338 0.36721095 1 0 0.046734 0.024636 0 2.750543 0
|
| 110 |
+
S S77 1 0.04631754 0.31013171 0.86720846 1 0 0.04675 0.024667 0 2.750476 0
|
| 111 |
+
S S78 1 0.04632078 0.81012717 0.63279081 1 0 0.046777 0.024727 0 2.750795 0
|
| 112 |
+
S S79 1 0.95368012 0.68987195 0.13279106 1 0 0.04678 0.024753 0 2.750619 0
|
| 113 |
+
I I80 1 0.64881107 0.41222321 0.38888005 1 0 -0.208503 -0.403871 0 1.944253 0
|
| 114 |
+
I I81 1 0.35118931 0.08777679 0.88887954 1 0 -0.208511 -0.40389 0 1.944265 0
|
| 115 |
+
I I82 1 0.35118572 0.58777635 0.61112246 1 0 -0.208523 -0.403898 0 1.944303 0
|
| 116 |
+
I I83 1 0.64881297 0.91222274 0.11112148 1 0 -0.208521 -0.403908 0 1.944307 0
|
| 117 |
+
N N84 1 0.64057058 0.77916835 0.42117490 1 0 -0.362326 -0.201341 0 3.629065 0
|
| 118 |
+
N N85 1 0.35943354 0.72083634 0.92117152 1 0 -0.362277 -0.201275 0 3.628971 0
|
| 119 |
+
N N86 1 0.35943302 0.22083220 0.57882686 1 0 -0.362314 -0.201314 0 3.629094 0
|
| 120 |
+
N N87 1 0.64056784 0.27916935 0.07882726 1 0 -0.362315 -0.201336 0 3.629182 0
|
| 121 |
+
N N88 1 0.32440744 0.10544972 0.15943733 1 0 -0.361336 -0.192106 0 3.631278 0
|
| 122 |
+
N N89 1 0.67558814 0.39454788 0.65943626 1 0 -0.361379 -0.192115 0 3.63126 0
|
| 123 |
+
N N90 1 0.67559420 0.89454674 0.84056369 1 0 -0.361366 -0.192131 0 3.631093 0
|
| 124 |
+
N N91 1 0.32440578 0.60545374 0.34056326 1 0 -0.361367 -0.192181 0 3.631173 0
|
qmof_database/relaxed_structures/qmof-9f77e33.cif
ADDED
|
@@ -0,0 +1,98 @@
|
|
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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_CaP2H20(C4O3)4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 5.23534700
|
| 5 |
+
_cell_length_b 5.76894503
|
| 6 |
+
_cell_length_c 16.43407198
|
| 7 |
+
_cell_angle_alpha 92.68637785
|
| 8 |
+
_cell_angle_beta 91.77541067
|
| 9 |
+
_cell_angle_gamma 93.02999003
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CaP2H20(C4O3)4
|
| 12 |
+
_chemical_formula_sum 'Ca1 P2 H20 C16 O12'
|
| 13 |
+
_cell_volume 494.83168839
|
| 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_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 |
+
Ca Ca0 1 0.50000283 0.49999499 0.50000382 1 0 1.610405 0 1.05957 0 0 1.484359 0 1.406205 0 0 1.521991 0 1.364808 0 0 0.897119 1.455655 0 1.436227 0
|
| 49 |
+
P P1 1 0.80050638 0.01657717 0.40118565 1 0 1.533459 0 4.708905 0 0 1.375258 0 5.208947 0 0 1.423702 0 5.17164 0 0 0.380833 1.341398 0 5.234039 0
|
| 50 |
+
P P2 1 0.19948994 0.98342135 0.59881475 1 0 1.533434 0 4.708835 0 0 1.375246 0 5.208866 0 0 1.423682 0 5.171563 0 0 0.380834 1.341386 0 5.233957 0
|
| 51 |
+
H H3 1 0.19728252 0.04864564 0.44580294 1 0 0.423815 0 0.873939 0 0 0.391417 0 0.951363 0 0 0.403132 0 0.934371 0 0 0.322986 0.383237 0 0.960559 0
|
| 52 |
+
H H4 1 0.80271948 0.95135286 0.55419628 1 0 0.42382 0 0.873906 0 0 0.391433 0 0.951335 0 0 0.403143 0 0.934349 0 0 0.322995 0.383249 0 0.960524 0
|
| 53 |
+
H H5 1 0.04996748 0.85468926 0.19354014 1 0 0.104523 0 0.946237 0 0 0.115916 0 1.007251 0 0 0.119174 0 1.005419 0 0 0.105786 0.113371 0 1.009026 0
|
| 54 |
+
H H6 1 0.95004586 0.14530750 0.80645851 1 0 0.104504 0 0.946312 0 0 0.115923 0 1.007294 0 0 0.119178 0 1.005469 0 0 0.1058 0.113375 0 1.009073 0
|
| 55 |
+
H H7 1 0.96643062 0.47811052 0.06331728 1 0 0.108853 0 0.964646 0 0 0.114738 0 1.03463 0 0 0.11863 0 1.030886 0 0 0.106293 0.111931 0 1.037374 0
|
| 56 |
+
H H8 1 0.03356335 0.52188442 0.93667758 1 0 0.108841 0 0.964684 0 0 0.114759 0 1.034616 0 0 0.118648 0 1.03088 0 0 0.106296 0.111955 0 1.037358 0
|
| 57 |
+
H H9 1 0.60660619 0.58195099 0.14987293 1 0 0.103514 0 0.948172 0 0 0.116025 0 1.003184 0 0 0.118939 0 1.002395 0 0 0.105309 0.11374 0 1.004308 0
|
| 58 |
+
H H10 1 0.39339015 0.41804924 0.85012567 1 0 0.103497 0 0.948206 0 0 0.11601 0 1.003219 0 0 0.118923 0 1.002431 0 0 0.10531 0.113725 0 1.004342 0
|
| 59 |
+
H H11 1 0.47127657 0.32684064 0.26044835 1 0 0.103975 0 0.943654 0 0 0.114435 0 1.006404 0 0 0.117703 0 1.004479 0 0 0.106262 0.112144 0 1.0077 0
|
| 60 |
+
H H12 1 0.52873304 0.67315785 0.73955031 1 0 0.103864 0 0.943715 0 0 0.114412 0 1.006389 0 0 0.117673 0 1.004464 0 0 0.106228 0.112119 0 1.007685 0
|
| 61 |
+
H H13 1 0.71922490 0.74021714 0.28973786 1 0 0.143888 0 0.946085 0 0 0.157118 0 1.003296 0 0 0.15922 0 1.003507 0 0 0.115926 0.155524 0 1.003372 0
|
| 62 |
+
H H14 1 0.28077346 0.25978313 0.71026319 1 0 0.143883 0 0.946095 0 0 0.157117 0 1.003306 0 0 0.159216 0 1.00352 0 0 0.115929 0.155524 0 1.003381 0
|
| 63 |
+
H H15 1 0.45976519 0.92053418 0.30768721 1 0 0.15664 0 0.937818 0 0 0.170682 0 0.991589 0 0 0.173163 0 0.990928 0 0 0.120091 0.168927 0 0.992024 0
|
| 64 |
+
H H16 1 0.54023907 0.07947125 0.69231091 1 0 0.156645 0 0.937851 0 0 0.170685 0 0.99162 0 0 0.173162 0 0.990962 0 0 0.120108 0.168929 0 0.992056 0
|
| 65 |
+
H H17 1 0.44051062 0.17020456 0.97699059 1 0 0.39549 0 0.896247 0 0 0.365113 0 0.972883 0 0 0.378229 0 0.959142 0 0 0.30389 0.355891 0 0.982468 0
|
| 66 |
+
H H18 1 0.55947645 0.82980086 0.02300743 1 0 0.395506 0 0.896335 0 0 0.365116 0 0.97298 0 0 0.378249 0 0.959208 0 0 0.303918 0.355893 0 0.982569 0
|
| 67 |
+
H H19 1 0.16097186 0.68594450 0.38393596 1 0 0.411509 0 0.896773 0 0 0.382295 0 0.958528 0 0 0.392429 0 0.943566 0 0 0.299117 0.375086 0 0.969153 0
|
| 68 |
+
H H20 1 0.83903791 0.31405068 0.61607117 1 0 0.411445 0 0.896884 0 0 0.382273 0 0.958556 0 0 0.392402 0 0.943604 0 0 0.299083 0.375062 0 0.969186 0
|
| 69 |
+
H H21 1 0.03660658 0.43415119 0.39324487 1 0 0.426628 0 0.876938 0 0 0.395868 0 0.941298 0 0 0.406399 0 0.925905 0 0 0.300628 0.38835 0 0.9523 0
|
| 70 |
+
H H22 1 0.96340342 0.56584747 0.60676292 1 0 0.426719 0 0.876839 0 0 0.395934 0 0.941241 0 0 0.406465 0 0.925847 0 0 0.300634 0.388415 0 0.952247 0
|
| 71 |
+
C C23 1 0.75360163 0.07512115 0.23541978 1 0 0.14279 0 3.763703 0 0 0.163232 0 4.002477 0 0 0.162759 0 4.027671 0 0 -0.006179 0.163366 0 3.985565 0
|
| 72 |
+
C C24 1 0.24639502 0.92488259 0.76458131 1 0 0.142795 0 3.763718 0 0 0.163262 0 4.002473 0 0 0.162791 0 4.027665 0 0 -0.00622 0.163398 0 3.985556 0
|
| 73 |
+
C C25 1 0.95369996 0.01562366 0.18572132 1 0 -0.110249 0 3.675209 0 0 -0.146474 0 3.924078 0 0 -0.14631 0 3.944202 0 0 -0.080457 -0.146417 0 3.910896 0
|
| 74 |
+
C C26 1 0.04630054 0.98438179 0.81427800 1 0 -0.110324 0 3.675416 0 0 -0.146586 0 3.924301 0 0 -0.146418 0 3.944414 0 0 -0.080503 -0.146525 0 3.911119 0
|
| 75 |
+
C C27 1 0.03027619 0.15925579 0.12336716 1 0 -0.086003 0 3.798523 0 0 -0.060687 0 4.035524 0 0 -0.070767 0 4.06089 0 0 -0.022186 -0.054234 0 4.018246 0
|
| 76 |
+
C C28 1 0.96972041 0.84074963 0.87663031 1 0 -0.085824 0 3.798439 0 0 -0.060514 0 4.035443 0 0 -0.070593 0 4.060808 0 0 -0.022093 -0.054062 0 4.018169 0
|
| 77 |
+
C C29 1 0.90760890 0.36572428 0.11133734 1 0 -0.052182 0 3.695058 0 0 -0.085783 0 3.950462 0 0 -0.083339 0 3.968237 0 0 -0.081507 -0.086997 0 3.938225 0
|
| 78 |
+
C C30 1 0.09238734 0.63427421 0.88866124 1 0 -0.052372 0 3.695126 0 0 -0.085993 0 3.950578 0 0 -0.083549 0 3.968353 0 0 -0.081583 -0.087198 0 3.938323 0
|
| 79 |
+
C C31 1 0.70684328 0.42484140 0.16068023 1 0 -0.073595 0 3.762779 0 0 -0.084397 0 4.017789 0 0 -0.088053 0 4.038509 0 0 -0.090998 -0.081998 0 4.004067 0
|
| 80 |
+
C C32 1 0.29315288 0.57515367 0.83932134 1 0 -0.073493 0 3.76247 0 0 -0.084303 0 4.01751 0 0 -0.087958 0 4.038229 0 0 -0.091004 -0.081911 0 4.003794 0
|
| 81 |
+
C C33 1 0.63016999 0.28111514 0.22240348 1 0 -0.103887 0 3.694213 0 0 -0.130351 0 3.946082 0 0 -0.131021 0 3.965851 0 0 -0.081924 -0.12966 0 3.93247 0
|
| 82 |
+
C C34 1 0.36983619 0.71889029 0.77759465 1 0 -0.103783 0 3.693868 0 0 -0.130327 0 3.945747 0 0 -0.130991 0 3.96551 0 0 -0.081849 -0.129632 0 3.932133 0
|
| 83 |
+
C C35 1 0.66839530 0.92065072 0.30182390 1 0 -0.495641 0 3.691597 0 0 -0.514835 0 3.923426 0 0 -0.524364 0 3.931724 0 0 -0.154282 -0.508031 0 3.917725 0
|
| 84 |
+
C C36 1 0.33161065 0.07934953 0.69817598 1 0 -0.495671 0 3.691683 0 0 -0.514851 0 3.923459 0 0 -0.52438 0 3.93176 0 0 -0.154302 -0.508051 0 3.917761 0
|
| 85 |
+
C C37 1 0.23679032 0.08558535 0.06973478 1 0 0.655435 0 3.813216 0 0 0.600892 0 4.114452 0 0 0.634688 0 4.106833 0 0 0.236865 0.578066 0 4.118813 0
|
| 86 |
+
C C38 1 0.76320445 0.91442349 0.93025968 1 0 0.655492 0 3.813031 0 0 0.600943 0 4.114301 0 0 0.634737 0 4.106687 0 0 0.236915 0.578111 0 4.118669 0
|
| 87 |
+
O O39 1 0.75857744 0.27213132 0.42002787 1 0 -0.922416 0 1.922939 0 0 -0.836588 0 2.183122 0 0 -0.863888 0 2.163879 0 0 -0.4177 -0.81691 0 2.1961 0
|
| 88 |
+
O O40 1 0.24142456 0.72786548 0.57997376 1 0 -0.922401 0 1.922789 0 0 -0.836566 0 2.18297 0 0 -0.863869 0 2.163731 0 0 -0.417722 -0.816887 0 2.19595 0
|
| 89 |
+
O O41 1 0.70263649 0.85151905 0.46514878 1 0 -0.922076 0 1.948651 0 0 -0.835357 0 2.210485 0 0 -0.862562 0 2.190997 0 0 -0.415687 -0.81572 0 2.223041 0
|
| 90 |
+
O O42 1 0.29736386 0.14848295 0.53485170 1 0 -0.922111 0 1.948677 0 0 -0.83539 0 2.210501 0 0 -0.862596 0 2.191017 0 0 -0.415711 -0.815757 0 2.223065 0
|
| 91 |
+
O O43 1 0.10373575 0.98803308 0.39264161 1 0 -0.76461 0 2.040324 0 0 -0.682397 0 2.265032 0 0 -0.704864 0 2.241053 0 0 -0.370423 -0.666731 0 2.279529 0
|
| 92 |
+
O O44 1 0.89626442 0.01196545 0.60735943 1 0 -0.764544 0 2.040293 0 0 -0.682387 0 2.265025 0 0 -0.704832 0 2.241033 0 0 -0.370392 -0.666715 0 2.279508 0
|
| 93 |
+
O O45 1 0.29278623 0.22896041 0.01174184 1 0 -0.537157 0 2.123124 0 0 -0.482374 0 2.343538 0 0 -0.506021 0 2.331488 0 0 -0.316084 -0.465919 0 2.351318 0
|
| 94 |
+
O O46 1 0.70720872 0.77104851 0.98825688 1 0 -0.53721 0 2.122984 0 0 -0.482414 0 2.343427 0 0 -0.506071 0 2.331361 0 0 -0.316154 -0.465953 0 2.351208 0
|
| 95 |
+
O O47 1 0.34501781 0.89994566 0.07889316 1 0 -0.569371 0 1.997312 0 0 -0.518633 0 2.217885 0 0 -0.541492 0 2.21016 0 0 -0.284281 -0.502858 0 2.222792 0
|
| 96 |
+
O O48 1 0.65497275 0.10005623 0.92110178 1 0 -0.569401 0 1.997274 0 0 -0.518689 0 2.217878 0 0 -0.54154 0 2.210158 0 0 -0.284312 -0.502914 0 2.222789 0
|
| 97 |
+
O O49 1 0.20317151 0.52196215 0.38761315 1 0 -0.878507 0 1.775522 0 0 -0.827255 0 1.951168 0 0 -0.846453 0 1.92031 0 0 -0.630817 -0.813347 0 1.972803 0
|
| 98 |
+
O O50 1 0.79683839 0.47803477 0.61239461 1 0 -0.878543 0 1.775505 0 0 -0.827309 0 1.951183 0 0 -0.846499 0 1.920313 0 0 -0.630783 -0.813401 0 1.97282 0
|
qmof_database/relaxed_structures/qmof-a04cf5a.cif
ADDED
|
@@ -0,0 +1,100 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH6(C3N2)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.34919352
|
| 5 |
+
_cell_length_b 10.41373640
|
| 6 |
+
_cell_length_c 12.81009844
|
| 7 |
+
_cell_angle_alpha 80.56677962
|
| 8 |
+
_cell_angle_beta 68.59742489
|
| 9 |
+
_cell_angle_gamma 63.33235006
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH6(C3N2)2
|
| 12 |
+
_chemical_formula_sum 'Zn4 H24 C24 N16'
|
| 13 |
+
_cell_volume 1037.66349798
|
| 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 0.56188987 0.09213864 0.37034346 1 0 0.714775 0.622614 0 2.568901 0
|
| 34 |
+
Zn Zn1 1 0.02434186 0.90785661 0.62964714 1 0 0.71484 0.622276 0 2.567565 0
|
| 35 |
+
Zn Zn2 1 0.40401368 0.40788983 0.87034943 1 0 0.715271 0.622483 0 2.567918 0
|
| 36 |
+
Zn Zn3 1 0.68225751 0.59210876 0.12964519 1 0 0.714888 0.623223 0 2.568791 0
|
| 37 |
+
H H4 1 0.69899215 0.99689102 0.57304629 1 0 0.118673 0.072805 0 1.057046 0
|
| 38 |
+
H H5 1 0.26890126 0.00313066 0.42691199 1 0 0.11821 0.072443 0 1.057627 0
|
| 39 |
+
H H6 1 0.44583984 0.50322820 0.07301034 1 0 0.118543 0.072825 0 1.056879 0
|
| 40 |
+
H H7 1 0.02208037 0.49689007 0.92696783 1 0 0.118602 0.073174 0 1.056232 0
|
| 41 |
+
H H8 1 0.19650663 0.87700492 0.34705879 1 0 0.108026 0.097478 0 1.045003 0
|
| 42 |
+
H H9 1 0.42056925 0.12297763 0.65291624 1 0 0.107517 0.096929 0 1.044086 0
|
| 43 |
+
H H10 1 0.82368196 0.62291909 0.84700462 1 0 0.107939 0.097152 0 1.044313 0
|
| 44 |
+
H H11 1 0.29356145 0.37702167 0.15299871 1 0 0.108219 0.098042 0 1.045267 0
|
| 45 |
+
H H12 1 0.97482358 0.96083836 0.22747561 1 0 0.112257 0.103617 0 1.009759 0
|
| 46 |
+
H H13 1 0.16312771 0.03911830 0.77248665 1 0 0.111864 0.103307 0 1.010311 0
|
| 47 |
+
H H14 1 0.68574555 0.53914598 0.72743380 1 0 0.111926 0.103527 0 1.010293 0
|
| 48 |
+
H H15 1 0.95229319 0.46080543 0.27254507 1 0 0.112123 0.103471 0 1.0095 0
|
| 49 |
+
H H16 1 0.74476589 0.77500163 0.27083235 1 0 0.123076 0.080582 0 1.01227 0
|
| 50 |
+
H H17 1 0.79060046 0.22498640 0.72917269 1 0 0.122805 0.080283 0 1.012458 0
|
| 51 |
+
H H18 1 0.26966749 0.72498338 0.77076296 1 0 0.12275 0.079398 0 1.013379 0
|
| 52 |
+
H H19 1 0.76533156 0.27509693 0.22918157 1 0 0.122612 0.079826 0 1.011847 0
|
| 53 |
+
H H20 1 0.40022812 0.90914556 0.09367197 1 0 0.112469 0.105041 0 1.006854 0
|
| 54 |
+
H H21 1 0.40308946 0.09079197 0.90642766 1 0 0.112239 0.105054 0 1.007048 0
|
| 55 |
+
H H22 1 0.05932867 0.59075992 0.59362506 1 0 0.112711 0.105595 0 1.005632 0
|
| 56 |
+
H H23 1 0.24369040 0.40919682 0.40642889 1 0 0.112634 0.105098 0 1.007107 0
|
| 57 |
+
H H24 1 0.35195283 0.14464706 0.19903290 1 0 0.105236 0.09391 0 1.055181 0
|
| 58 |
+
H H25 1 0.69560198 0.85532630 0.80098065 1 0 0.10508 0.093217 0 1.056412 0
|
| 59 |
+
H H26 1 0.24651808 0.35526901 0.69905156 1 0 0.105374 0.093864 0 1.05556 0
|
| 60 |
+
H H27 1 0.30075666 0.64473109 0.30098383 1 0 0.105402 0.093451 0 1.055879 0
|
| 61 |
+
C C28 1 0.80418181 0.97547867 0.49496337 1 0 0.110251 0.130825 0 4.008312 0
|
| 62 |
+
C C29 1 0.27460189 0.02453251 0.50499883 1 0 0.110224 0.130818 0 4.00926 0
|
| 63 |
+
C C30 1 0.52965497 0.52461256 0.99492585 1 0 0.109713 0.129352 0 4.009052 0
|
| 64 |
+
C C31 1 0.04917998 0.47546620 0.00505663 1 0 0.109077 0.128968 0 4.010358 0
|
| 65 |
+
C C32 1 0.05995211 0.91368083 0.37714103 1 0 -0.022952 -0.06412 0 4.050163 0
|
| 66 |
+
C C33 1 0.35076367 0.08631258 0.62282934 1 0 -0.023074 -0.063948 0 4.047525 0
|
| 67 |
+
C C34 1 0.72374668 0.58629371 0.87709089 1 0 -0.022601 -0.063591 0 4.047239 0
|
| 68 |
+
C C35 1 0.18709974 0.41368156 0.12290299 1 0 -0.023158 -0.065017 0 4.049419 0
|
| 69 |
+
C C36 1 0.94966076 0.95616616 0.31730573 1 0 -0.025455 -0.06945 0 4.048354 0
|
| 70 |
+
C C37 1 0.22311605 0.04382417 0.68265153 1 0 -0.024522 -0.068486 0 4.049489 0
|
| 71 |
+
C C38 1 0.65589637 0.54384518 0.81726931 1 0 -0.025605 -0.070212 0 4.046601 0
|
| 72 |
+
C C39 1 0.01698615 0.45613106 0.18271529 1 0 -0.024131 -0.067405 0 4.047371 0
|
| 73 |
+
C C40 1 0.64371568 0.84376246 0.23723830 1 0 0.112626 0.129587 0 4.013548 0
|
| 74 |
+
C C41 1 0.72471942 0.15622086 0.76279864 1 0 0.112216 0.128804 0 4.016512 0
|
| 75 |
+
C C42 1 0.23737298 0.65619708 0.73719990 1 0 0.113103 0.130807 0 4.012168 0
|
| 76 |
+
C C43 1 0.63069212 0.34384950 0.26277881 1 0 0.112483 0.129881 0 4.016735 0
|
| 77 |
+
C C44 1 0.46363801 0.91585635 0.14719356 1 0 -0.020851 -0.058152 0 4.042629 0
|
| 78 |
+
C C45 1 0.52672122 0.08408457 0.85289050 1 0 -0.021378 -0.060417 0 4.04156 0
|
| 79 |
+
C C46 1 0.12942800 0.58404923 0.64716552 1 0 -0.021155 -0.05973 0 4.039214 0
|
| 80 |
+
C C47 1 0.36059716 0.41594529 0.35285560 1 0 -0.02126 -0.059955 0 4.04158 0
|
| 81 |
+
C C48 1 0.44088454 0.03296211 0.19887437 1 0 -0.023921 -0.062333 0 4.037966 0
|
| 82 |
+
C C49 1 0.67271535 0.96700214 0.80116479 1 0 -0.023346 -0.059648 0 4.033562 0
|
| 83 |
+
C C50 1 0.22374766 0.46698141 0.69887307 1 0 -0.024225 -0.062369 0 4.035921 0
|
| 84 |
+
C C51 1 0.38952500 0.53303859 0.30113896 1 0 -0.023637 -0.060158 0 4.035129 0
|
| 85 |
+
N N52 1 0.78727389 0.99515465 0.39290624 1 0 -0.381713 -0.294089 0 3.627132 0
|
| 86 |
+
N N53 1 0.17531508 0.00485499 0.60705228 1 0 -0.381483 -0.293403 0 3.629281 0
|
| 87 |
+
N N54 1 0.53240380 0.50494929 0.89287994 1 0 -0.380733 -0.29156 0 3.627119 0
|
| 88 |
+
N N55 1 0.93020876 0.49510775 0.10710288 1 0 -0.381985 -0.294581 0 3.630113 0
|
| 89 |
+
N N56 1 0.96648441 0.92616689 0.49004004 1 0 -0.379021 -0.29117 0 3.605556 0
|
| 90 |
+
N N57 1 0.38268253 0.07384035 0.50993178 1 0 -0.37952 -0.292759 0 3.608167 0
|
| 91 |
+
N N58 1 0.64273521 0.57384823 0.98999840 1 0 -0.380012 -0.292334 0 3.604589 0
|
| 92 |
+
N N59 1 0.20655232 0.42618362 0.00999292 1 0 -0.379488 -0.291664 0 3.607945 0
|
| 93 |
+
N N60 1 0.55588736 0.98631406 0.25580062 1 0 -0.381526 -0.30023 0 3.629389 0
|
| 94 |
+
N N61 1 0.79799048 0.01367834 0.74419934 1 0 -0.381395 -0.300553 0 3.626236 0
|
| 95 |
+
N N62 1 0.29206836 0.51364473 0.75582237 1 0 -0.381562 -0.300016 0 3.627952 0
|
| 96 |
+
N N63 1 0.56145463 0.48639696 0.24415951 1 0 -0.381254 -0.300996 0 3.6292 0
|
| 97 |
+
N N64 1 0.59251846 0.79618594 0.17197723 1 0 -0.381536 -0.296431 0 3.640244 0
|
| 98 |
+
N N65 1 0.56071727 0.20377994 0.82811257 1 0 -0.380596 -0.294579 0 3.639943 0
|
| 99 |
+
N N66 1 0.13862369 0.70375192 0.67192878 1 0 -0.38141 -0.295375 0 3.637383 0
|
| 100 |
+
N N67 1 0.51425553 0.29626648 0.32807279 1 0 -0.381249 -0.294995 0 3.640427 0
|
qmof_database/relaxed_structures/qmof-a1cd150.cif
ADDED
|
@@ -0,0 +1,115 @@
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|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_NaP2H13(C2O)6
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 5.66686741
|
| 5 |
+
_cell_length_b 7.77391100
|
| 6 |
+
_cell_length_c 16.01063222
|
| 7 |
+
_cell_angle_alpha 102.95704586
|
| 8 |
+
_cell_angle_beta 94.21092902
|
| 9 |
+
_cell_angle_gamma 96.10726563
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural NaP2H13(C2O)6
|
| 12 |
+
_chemical_formula_sum 'Na2 P4 H26 C24 O12'
|
| 13 |
+
_cell_volume 680.01491254
|
| 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 0.79808054 0.81825034 0.00241801 1 0 0.921223 0 0.368891 0 0 0.891751 0 0.503108 0 0 0.89887 0 0.485337 0 0 0.711349 0.886383 0 0.515894 0
|
| 49 |
+
Na Na1 1 0.20193152 0.18174713 0.99758264 1 0 0.9212 0 0.368925 0 0 0.891752 0 0.503103 0 0 0.898866 0 0.48535 0 0 0.711362 0.886384 0 0.515893 0
|
| 50 |
+
P P2 1 0.29572801 0.67561772 0.11793153 1 0 1.51249 0 4.698876 0 0 1.357161 0 5.190454 0 0 1.406204 0 5.149824 0 0 0.402466 1.323001 0 5.218248 0
|
| 51 |
+
P P3 1 0.70427721 0.32438113 0.88206969 1 0 1.512407 0 4.698802 0 0 1.357135 0 5.190383 0 0 1.406176 0 5.14975 0 0 0.402467 1.322974 0 5.218178 0
|
| 52 |
+
P P4 1 0.24363445 0.77317404 0.86367799 1 0 1.484457 0 4.804191 0 0 1.325966 0 5.305057 0 0 1.375955 0 5.264058 0 0 0.362227 1.291172 0 5.332947 0
|
| 53 |
+
P P5 1 0.75637495 0.22682750 0.13631992 1 0 1.48435 0 4.803912 0 0 1.325889 0 5.304781 0 0 1.375883 0 5.263783 0 0 0.362132 1.291097 0 5.332669 0
|
| 54 |
+
H H6 1 0.91505233 0.56142962 0.10876565 1 0 0.452401 0 0.849035 0 0 0.416339 0 0.91958 0 0 0.428491 0 0.902268 0 0 0.316085 0.407868 0 0.931611 0
|
| 55 |
+
H H7 1 0.08495253 0.43856662 0.89123215 1 0 0.452349 0 0.849088 0 0 0.416297 0 0.91962 0 0 0.428442 0 0.902317 0 0 0.316087 0.407826 0 0.93165 0
|
| 56 |
+
H H8 1 0.51624131 0.45375187 0.09972883 1 0 0.438437 0 0.875091 0 0 0.402223 0 0.946498 0 0 0.414414 0 0.929291 0 0 0.312009 0.393729 0 0.958448 0
|
| 57 |
+
H H9 1 0.48376263 0.54624966 0.90027265 1 0 0.438457 0 0.875061 0 0 0.40225 0 0.946461 0 0 0.414438 0 0.92926 0 0 0.312011 0.393757 0 0.95841 0
|
| 58 |
+
H H10 1 0.54189044 0.99106935 0.89182392 1 0 0.436052 0 0.873179 0 0 0.403915 0 0.938947 0 0 0.415419 0 0.922395 0 0 0.313815 0.395879 0 0.950482 0
|
| 59 |
+
H H11 1 0.45812035 0.00893080 0.10817699 1 0 0.436015 0 0.873235 0 0 0.403859 0 0.939025 0 0 0.415362 0 0.922475 0 0 0.313784 0.395823 0 0.950559 0
|
| 60 |
+
H H12 1 0.02636682 0.59884614 0.25803832 1 0 0.090284 0 0.979591 0 0 0.098292 0 1.047208 0 0 0.100692 0 1.046924 0 0 0.102041 0.096541 0 1.04749 0
|
| 61 |
+
H H13 1 0.97362286 0.40115423 0.74196009 1 0 0.090265 0 0.97972 0 0 0.09826 0 1.047328 0 0 0.100662 0 1.047041 0 0 0.102026 0.096509 0 1.047608 0
|
| 62 |
+
H H14 1 0.13514556 0.65191664 0.41417634 1 0 0.077105 0 0.99416 0 0 0.087396 0 1.059729 0 0 0.089184 0 1.060318 0 0 0.094121 0.086118 0 1.059405 0
|
| 63 |
+
H H15 1 0.86484153 0.34807972 0.58582341 1 0 0.077125 0 0.994102 0 0 0.087415 0 1.059694 0 0 0.089213 0 1.060254 0 0 0.09414 0.086136 0 1.059369 0
|
| 64 |
+
H H16 1 0.53237492 0.81409376 0.48023727 1 0 0.080335 0 0.968738 0 0 0.092508 0 1.030582 0 0 0.094901 0 1.02971 0 0 0.097282 0.090794 0 1.03123 0
|
| 65 |
+
H H17 1 0.46761703 0.18589992 0.51976108 1 0 0.08039 0 0.968633 0 0 0.092544 0 1.030493 0 0 0.094937 0 1.029622 0 0 0.097294 0.09083 0 1.031142 0
|
| 66 |
+
H H18 1 0.82708635 0.91227173 0.38607673 1 0 0.082341 0 0.977145 0 0 0.09372 0 1.037289 0 0 0.095662 0 1.038336 0 0 0.095461 0.092294 0 1.036677 0
|
| 67 |
+
H H19 1 0.17291098 0.08772317 0.61392568 1 0 0.082453 0 0.977181 0 0 0.093773 0 1.037381 0 0 0.095731 0 1.03841 0 0 0.095505 0.092346 0 1.036769 0
|
| 68 |
+
H H20 1 0.72085018 0.85411952 0.22875837 1 0 0.093606 0 0.961262 0 0 0.102778 0 1.02626 0 0 0.105449 0 1.025355 0 0 0.106567 0.10083 0 1.02701 0
|
| 69 |
+
H H21 1 0.27914939 0.14587801 0.77124503 1 0 0.093604 0 0.961317 0 0 0.102781 0 1.026301 0 0 0.105452 0 1.025395 0 0 0.106563 0.100835 0 1.027047 0
|
| 70 |
+
H H22 1 0.84616843 0.90181066 0.78559835 1 0 0.105645 0 0.962413 0 0 0.114733 0 1.024588 0 0 0.117976 0 1.022854 0 0 0.109144 0.112332 0 1.025994 0
|
| 71 |
+
H H23 1 0.15382246 0.09818701 0.21440104 1 0 0.105654 0 0.962408 0 0 0.114744 0 1.024579 0 0 0.117987 0 1.022845 0 0 0.109137 0.112335 0 1.025992 0
|
| 72 |
+
H H24 1 0.69623705 0.88500884 0.63370888 1 0 0.084215 0 0.972142 0 0 0.093697 0 1.036688 0 0 0.095487 0 1.038007 0 0 0.09549 0.092398 0 1.035879 0
|
| 73 |
+
H H25 1 0.30375298 0.11499414 0.36629295 1 0 0.08425 0 0.972064 0 0 0.093704 0 1.036642 0 0 0.095498 0 1.037946 0 0 0.095498 0.092407 0 1.035836 0
|
| 74 |
+
H H26 1 0.90970534 0.72879933 0.51401702 1 0 0.074 0 0.983712 0 0 0.084614 0 1.049784 0 0 0.08713 0 1.048401 0 0 0.094301 0.082796 0 1.050823 0
|
| 75 |
+
H H27 1 0.09028981 0.27121164 0.48598336 1 0 0.074035 0 0.983645 0 0 0.084623 0 1.049754 0 0 0.087136 0 1.048375 0 0 0.094293 0.082807 0 1.050781 0
|
| 76 |
+
H H28 1 0.27237818 0.59029251 0.54721105 1 0 0.081084 0 0.963047 0 0 0.093021 0 1.024033 0 0 0.095271 0 1.023951 0 0 0.09692 0.091414 0 1.0242 0
|
| 77 |
+
H H29 1 0.72761736 0.40971984 0.45278638 1 0 0.081082 0 0.963006 0 0 0.093006 0 1.024017 0 0 0.095256 0 1.023935 0 0 0.096908 0.091394 0 1.02418 0
|
| 78 |
+
H H30 1 0.42195148 0.60926195 0.69873615 1 0 0.09503 0 0.947222 0 0 0.106658 0 1.006983 0 0 0.108762 0 1.007448 0 0 0.10343 0.105141 0 1.006704 0
|
| 79 |
+
H H31 1 0.57805294 0.39075034 0.30126030 1 0 0.094983 0 0.947262 0 0 0.10665 0 1.006988 0 0 0.108776 0 1.007401 0 0 0.103417 0.105133 0 1.006708 0
|
| 80 |
+
C C32 1 0.36655079 0.72333183 0.23293220 1 0 -0.281479 0 3.801425 0 0 -0.235385 0 4.036015 0 0 -0.246367 0 4.058833 0 0 -0.028242 -0.228085 0 4.020737 0
|
| 81 |
+
C C33 1 0.63344409 0.27665911 0.76706844 1 0 -0.281433 0 3.801171 0 0 -0.235447 0 4.035912 0 0 -0.246431 0 4.058728 0 0 -0.028238 -0.228148 0 4.020637 0
|
| 82 |
+
C C34 1 0.20221009 0.66695461 0.28570397 1 0 -0.031418 0 3.748244 0 0 -0.053816 0 3.98688 0 0 -0.053505 0 4.009505 0 0 -0.079377 -0.053868 0 3.971559 0
|
| 83 |
+
C C35 1 0.79778688 0.33303767 0.71429501 1 0 -0.031437 0 3.748219 0 0 -0.053779 0 3.986907 0 0 -0.053465 0 4.009525 0 0 -0.079362 -0.053832 0 3.971589 0
|
| 84 |
+
C C36 1 0.26352944 0.69822753 0.37418575 1 0 -0.080003 0 3.773165 0 0 -0.090669 0 4.018403 0 0 -0.094172 0 4.041056 0 0 -0.094413 -0.08833 0 4.003009 0
|
| 85 |
+
C C37 1 0.73646900 0.30176339 0.62581437 1 0 -0.08003 0 3.773114 0 0 -0.090718 0 4.01836 0 0 -0.094216 0 4.041014 0 0 -0.094477 -0.088377 0 4.002968 0
|
| 86 |
+
C C38 1 0.48740840 0.78710295 0.41071022 1 0 -0.074068 0 3.77394 0 0 -0.086564 0 4.017147 0 0 -0.086954 0 4.037373 0 0 -0.0911 -0.086105 0 4.003263 0
|
| 87 |
+
C C39 1 0.51258419 0.21288534 0.58929068 1 0 -0.074041 0 3.773848 0 0 -0.086488 0 4.016985 0 0 -0.086881 0 4.037218 0 0 -0.091024 -0.08603 0 4.003103 0
|
| 88 |
+
C C40 1 0.65202495 0.84289705 0.35836182 1 0 -0.076508 0 3.7621 0 0 -0.086867 0 4.008274 0 0 -0.090573 0 4.030822 0 0 -0.09325 -0.084359 0 3.992989 0
|
| 89 |
+
C C41 1 0.34797167 0.15709387 0.64163950 1 0 -0.076647 0 3.76237 0 0 -0.086957 0 4.008516 0 0 -0.090677 0 4.031057 0 0 -0.09335 -0.084449 0 3.993233 0
|
| 90 |
+
C C42 1 0.59228662 0.81095532 0.26961297 1 0 -0.027211 0 3.738817 0 0 -0.051505 0 3.981441 0 0 -0.050506 0 4.002771 0 0 -0.077083 -0.052041 0 3.967005 0
|
| 91 |
+
C C43 1 0.40771400 0.18903822 0.73038939 1 0 -0.027248 0 3.738951 0 0 -0.051516 0 3.98161 0 0 -0.050515 0 4.002941 0 0 -0.077086 -0.052053 0 3.967174 0
|
| 92 |
+
C C44 1 0.14361673 0.75875539 0.75212203 1 0 -0.26011 0 3.78098 0 0 -0.21577 0 4.017007 0 0 -0.226342 0 4.039447 0 0 -0.024476 -0.208729 0 4.001925 0
|
| 93 |
+
C C45 1 0.85638763 0.24124753 0.24787586 1 0 -0.260052 0 3.78092 0 0 -0.215792 0 4.017054 0 0 -0.226371 0 4.039503 0 0 -0.024507 -0.208755 0 4.001977 0
|
| 94 |
+
C C46 1 0.93945942 0.83549168 0.73292032 1 0 -0.034362 0 3.735011 0 0 -0.056541 0 3.974022 0 0 -0.055909 0 3.994623 0 0 -0.075863 -0.056791 0 3.96006 0
|
| 95 |
+
C C47 1 0.06053854 0.16450593 0.26707928 1 0 -0.034406 0 3.734937 0 0 -0.056552 0 3.973937 0 0 -0.055925 0 3.994547 0 0 -0.075852 -0.056795 0 3.959982 0
|
| 96 |
+
C C48 1 0.85527702 0.82447512 0.64746798 1 0 -0.077911 0 3.764911 0 0 -0.087375 0 4.010772 0 0 -0.090714 0 4.032954 0 0 -0.092697 -0.08513 0 3.995649 0
|
| 97 |
+
C C49 1 0.14471353 0.17553054 0.35253354 1 0 -0.077868 0 3.764717 0 0 -0.087307 0 4.010565 0 0 -0.090645 0 4.03275 0 0 -0.092652 -0.085069 0 3.995448 0
|
| 98 |
+
C C50 1 0.97517709 0.73667636 0.58070726 1 0 -0.079257 0 3.784736 0 0 -0.092754 0 4.030232 0 0 -0.093242 0 4.050522 0 0 -0.094044 -0.092219 0 4.016365 0
|
| 99 |
+
C C51 1 0.02481330 0.26332799 0.41929224 1 0 -0.079422 0 3.784733 0 0 -0.092912 0 4.030236 0 0 -0.093403 0 4.050527 0 0 -0.094111 -0.092376 0 4.016373 0
|
| 100 |
+
C C52 1 0.17916268 0.65974172 0.59937305 1 0 -0.090147 0 3.778061 0 0 -0.100441 0 4.028025 0 0 -0.104179 0 4.050277 0 0 -0.095906 -0.097953 0 4.012883 0
|
| 101 |
+
C C53 1 0.82083206 0.34026662 0.40062515 1 0 -0.089987 0 3.777942 0 0 -0.100265 0 4.027881 0 0 -0.104006 0 4.050144 0 0 -0.095843 -0.097766 0 4.012725 0
|
| 102 |
+
C C54 1 0.26340092 0.67020193 0.68468708 1 0 -0.036273 0 3.74254 0 0 -0.05869 0 3.985081 0 0 -0.057941 0 4.006568 0 0 -0.080592 -0.059008 0 3.970459 0
|
| 103 |
+
C C55 1 0.73660227 0.32980371 0.31530858 1 0 -0.036326 0 3.742417 0 0 -0.058759 0 3.984974 0 0 -0.058009 0 4.006475 0 0 -0.080586 -0.059075 0 3.970349 0
|
| 104 |
+
O O56 1 0.01913879 0.67330784 0.09838271 1 0 -0.777018 0 2.001786 0 0 -0.712287 0 2.243704 0 0 -0.731648 0 2.215826 0 0 -0.4087 -0.698711 0 2.262801 0
|
| 105 |
+
O O57 1 0.98086567 0.32669636 0.90161845 1 0 -0.776968 0 2.001808 0 0 -0.712269 0 2.243717 0 0 -0.731618 0 2.215841 0 0 -0.408734 -0.698694 0 2.262814 0
|
| 106 |
+
O O58 1 0.34190056 0.47895905 0.08075312 1 0 -0.790706 0 2.046853 0 0 -0.72426 0 2.290629 0 0 -0.745243 0 2.264634 0 0 -0.417577 -0.709455 0 2.308288 0
|
| 107 |
+
O O59 1 0.65810482 0.52104111 0.91925013 1 0 -0.790704 0 2.046743 0 0 -0.724255 0 2.290477 0 0 -0.745249 0 2.264512 0 0 -0.417598 -0.709449 0 2.308136 0
|
| 108 |
+
O O60 1 0.43943284 0.80886954 0.08057056 1 0 -0.854242 0 1.953345 0 0 -0.785072 0 2.204072 0 0 -0.807976 0 2.182096 0 0 -0.385257 -0.768975 0 2.218941 0
|
| 109 |
+
O O61 1 0.56056884 0.19112935 0.91943056 1 0 -0.854182 0 1.95339 0 0 -0.785024 0 2.204101 0 0 -0.80793 0 2.182129 0 0 -0.385193 -0.768926 0 2.218972 0
|
| 110 |
+
O O62 1 0.51826480 0.85410480 0.87836609 1 0 -0.781678 0 2.023153 0 0 -0.715779 0 2.258094 0 0 -0.735941 0 2.232117 0 0 -0.414305 -0.701557 0 2.275825 0
|
| 111 |
+
O O63 1 0.48174113 0.14589680 0.12163046 1 0 -0.781634 0 2.023098 0 0 -0.715731 0 2.258071 0 0 -0.735903 0 2.232098 0 0 -0.41428 -0.701508 0 2.275798 0
|
| 112 |
+
O O64 1 0.09296600 0.88722349 0.92023788 1 0 -0.9209 0 1.899191 0 0 -0.865422 0 2.168672 0 0 -0.886193 0 2.145817 0 0 -0.504046 -0.850689 0 2.184151 0
|
| 113 |
+
O O65 1 0.90704570 0.11278071 0.07975976 1 0 -0.920838 0 1.899094 0 0 -0.865384 0 2.168623 0 0 -0.886127 0 2.145705 0 0 -0.504009 -0.850652 0 2.184097 0
|
| 114 |
+
O O66 1 0.25200194 0.58043770 0.87389438 1 0 -0.835416 0 2.020636 0 0 -0.745569 0 2.255396 0 0 -0.772466 0 2.234907 0 0 -0.355781 -0.726679 0 2.269192 0
|
| 115 |
+
O O67 1 0.74801260 0.41956250 0.12610166 1 0 -0.835395 0 2.020639 0 0 -0.745533 0 2.255391 0 0 -0.772436 0 2.234895 0 0 -0.355724 -0.726643 0 2.269184 0
|
qmof_database/relaxed_structures/qmof-a2e38a3.cif
ADDED
|
@@ -0,0 +1,137 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_MnH7C10N3O5
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.62672340
|
| 5 |
+
_cell_length_b 10.18973061
|
| 6 |
+
_cell_length_c 15.74579897
|
| 7 |
+
_cell_angle_alpha 89.99964909
|
| 8 |
+
_cell_angle_beta 90.00108506
|
| 9 |
+
_cell_angle_gamma 89.99974321
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural MnH7C10N3O5
|
| 12 |
+
_chemical_formula_sum 'Mn4 H28 C40 N12 O20'
|
| 13 |
+
_cell_volume 1223.67306526
|
| 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 |
+
Mn Mn0 1 0.34364035 0.02195167 0.46622555 1 1.517706 4.516597 0.605112 0.963248 4.650186 2.381545 4.441
|
| 35 |
+
Mn Mn1 1 0.65636095 0.97804766 0.96623400 1 1.517823 4.516605 0.605146 0.96328 4.650189 2.381489 4.441
|
| 36 |
+
Mn Mn2 1 0.84363482 0.47804827 0.46622945 1 1.517605 4.516685 0.605119 0.963233 4.65025 2.381462 4.441
|
| 37 |
+
Mn Mn3 1 0.15635731 0.52194811 0.96623518 1 1.517711 4.516641 0.605104 0.963195 4.650199 2.381546 4.441
|
| 38 |
+
H H4 1 0.25501570 0.79176571 0.54582137 1 0.658353 0.001512 0.287267 0.383751 0.000938 0.958784 0.002
|
| 39 |
+
H H5 1 0.74498337 0.20823074 0.04583360 1 0.658348 0.001512 0.287264 0.383683 0.000938 0.958883 0.002
|
| 40 |
+
H H6 1 0.75501442 0.70823175 0.54582761 1 0.658342 0.001513 0.287292 0.383791 0.000938 0.958722 0.002
|
| 41 |
+
H H7 1 0.24498466 0.29176077 0.04583180 1 0.658315 0.001513 0.28728 0.38373 0.000938 0.958811 0.002
|
| 42 |
+
H H8 1 0.07534713 0.87417056 0.54189363 1 0.620801 0.002163 0.291687 0.38655 0.001324 0.94662 0.003
|
| 43 |
+
H H9 1 0.92465310 0.12582887 0.04190146 1 0.620805 0.002163 0.291674 0.38648 0.001325 0.946724 0.003
|
| 44 |
+
H H10 1 0.57534241 0.62583146 0.54189130 1 0.620766 0.002164 0.291742 0.38666 0.001324 0.946493 0.003
|
| 45 |
+
H H11 1 0.42465258 0.37416698 0.04189998 1 0.620795 0.002163 0.291684 0.386505 0.001325 0.946696 0.003
|
| 46 |
+
H H12 1 0.56435647 0.53157471 0.15187439 1 0.499935 0.000969 0.345756 0.305582 0.000741 0.892514 0.0
|
| 47 |
+
H H13 1 0.43564680 0.46842957 0.65187524 1 0.499902 0.000969 0.345705 0.305585 0.000741 0.892403 0.0
|
| 48 |
+
H H14 1 0.06435932 0.96842517 0.15187063 1 0.500015 0.000968 0.345757 0.305615 0.000741 0.892494 0.0
|
| 49 |
+
H H15 1 0.93565052 0.03157518 0.65186948 1 0.499956 0.000968 0.345801 0.305611 0.000741 0.892592 0.0
|
| 50 |
+
H H16 1 0.41901224 0.09740093 0.28276856 1 0.17515 0.001247 0.126911 0.108655 0.00037 0.984062 0.0
|
| 51 |
+
H H17 1 0.58098049 0.90260014 0.78277853 1 0.175154 0.001247 0.126965 0.108663 0.00037 0.98411 0.0
|
| 52 |
+
H H18 1 0.91900979 0.40260247 0.28277149 1 0.175218 0.001247 0.126935 0.108654 0.00037 0.984053 0.0
|
| 53 |
+
H H19 1 0.08097638 0.59739958 0.78277560 1 0.17515 0.001247 0.126934 0.10866 0.00037 0.984077 0.0
|
| 54 |
+
H H20 1 0.56679922 0.99623662 0.15707424 1 0.125461 0.001411 0.115411 0.125765 0.001117 1.014928 0.0
|
| 55 |
+
H H21 1 0.43320427 0.00376172 0.65707690 1 0.125326 0.001411 0.115419 0.125805 0.001116 1.014914 0.0
|
| 56 |
+
H H22 1 0.06680092 0.50376516 0.15707739 1 0.125353 0.001412 0.115425 0.125756 0.001117 1.014963 0.0
|
| 57 |
+
H H23 1 0.93319470 0.49623808 0.65707628 1 0.125264 0.001411 0.115445 0.12582 0.001116 1.014867 0.0
|
| 58 |
+
H H24 1 0.44629994 0.61648239 0.26735402 1 0.075456 0.000839 0.115864 0.125341 0.000348 0.979111 0.0
|
| 59 |
+
H H25 1 0.55370266 0.38351981 0.76735500 1 0.07542 0.000839 0.11589 0.125431 0.000348 0.979163 0.0
|
| 60 |
+
H H26 1 0.94630416 0.88352296 0.26735512 1 0.075395 0.000838 0.115912 0.125439 0.000348 0.979136 0.0
|
| 61 |
+
H H27 1 0.05371287 0.11648119 0.76735199 1 0.075458 0.000838 0.115897 0.125365 0.000348 0.979147 0.0
|
| 62 |
+
H H28 1 0.31075098 0.73339289 0.38796820 1 0.112292 0.001437 0.123168 0.094829 0.00071 0.99964 0.001
|
| 63 |
+
H H29 1 0.68925772 0.26660915 0.88797151 1 0.112179 0.001436 0.123284 0.094983 0.00071 0.999464 0.001
|
| 64 |
+
H H30 1 0.81075065 0.76661178 0.38796977 1 0.111927 0.001437 0.123218 0.094868 0.00071 0.999574 0.001
|
| 65 |
+
H H31 1 0.18925017 0.23339026 0.88797248 1 0.112178 0.001436 0.123224 0.094882 0.00071 0.999598 0.001
|
| 66 |
+
C C32 1 0.42669685 0.99119298 0.27579608 1 0.387561 0.011785 0.05257 0.102496 0.009016 3.923946 0.007
|
| 67 |
+
C C33 1 0.57329822 0.00880816 0.77580316 1 0.387408 0.011783 0.052568 0.102553 0.009014 3.923891 0.007
|
| 68 |
+
C C34 1 0.92669546 0.50881138 0.27579929 1 0.38738 0.011783 0.052533 0.102477 0.009014 3.92382 0.007
|
| 69 |
+
C C35 1 0.07329437 0.49119073 0.77580185 1 0.38757 0.01178 0.052533 0.102483 0.009013 3.923913 0.007
|
| 70 |
+
C C36 1 0.50843717 0.93477755 0.20617608 1 0.059121 0.001232 -0.080758 -0.163083 0.000392 3.934358 0.0
|
| 71 |
+
C C37 1 0.49156170 0.06522425 0.70618030 1 0.05935 0.001234 -0.080807 -0.163195 0.000394 3.93447 0.0
|
| 72 |
+
C C38 1 0.00844244 0.56522494 0.20617900 1 0.059322 0.001234 -0.080774 -0.163052 0.000395 3.934245 0.0
|
| 73 |
+
C C39 1 0.99155381 0.43477882 0.70617802 1 0.058959 0.001233 -0.080865 -0.163237 0.000394 3.934348 0.0
|
| 74 |
+
C C40 1 0.51725646 0.79741083 0.20063396 1 -0.072937 0.011811 0.008122 0.046548 0.008873 4.045115 0.007
|
| 75 |
+
C C41 1 0.48274612 0.20258906 0.70063375 1 -0.072866 0.011808 0.008127 0.046593 0.008871 4.045137 0.007
|
| 76 |
+
C C42 1 0.01725960 0.70259169 0.20063506 1 -0.072636 0.011806 0.008158 0.046608 0.008869 4.044975 0.007
|
| 77 |
+
C C43 1 0.98274692 0.29740820 0.70063201 1 -0.072212 0.011806 0.008142 0.046548 0.00887 4.04515 0.007
|
| 78 |
+
C C44 1 0.44294299 0.72341751 0.26675300 1 -0.042345 0.000849 -0.082654 -0.168173 -0.000222 3.948215 0.0
|
| 79 |
+
C C45 1 0.55705959 0.27658469 0.76675443 1 -0.042311 0.00085 -0.082784 -0.168396 -0.00022 3.948495 0.0
|
| 80 |
+
C C46 1 0.94294654 0.77658590 0.26675452 1 -0.042327 0.000851 -0.08273 -0.168349 -0.00022 3.94834 0.0
|
| 81 |
+
C C47 1 0.05706522 0.22341729 0.76675291 1 -0.042342 0.00085 -0.082738 -0.168235 -0.00022 3.948366 0.0
|
| 82 |
+
C C48 1 0.36674498 0.78822178 0.33499930 1 0.541401 0.011914 0.054817 0.100271 0.009666 3.951204 0.008
|
| 83 |
+
C C49 1 0.63325638 0.21178076 0.83500295 1 0.541301 0.011911 0.054804 0.100164 0.009664 3.951272 0.008
|
| 84 |
+
C C50 1 0.86674760 0.71178320 0.33499917 1 0.541687 0.011907 0.054808 0.100302 0.009661 3.951328 0.008
|
| 85 |
+
C C51 1 0.13325506 0.28822032 0.83500180 1 0.541346 0.01191 0.054827 0.100268 0.009663 3.95118 0.008
|
| 86 |
+
C C52 1 0.60647180 0.73679705 0.12950758 1 1.01034 0.008864 0.221437 0.284044 0.006883 4.030855 0.006
|
| 87 |
+
C C53 1 0.39353060 0.26320646 0.62950695 1 1.010313 0.008864 0.221442 0.284012 0.006883 4.030832 0.006
|
| 88 |
+
C C54 1 0.10647194 0.76320192 0.12950653 1 1.010102 0.008863 0.221409 0.283971 0.006883 4.030843 0.006
|
| 89 |
+
C C55 1 0.89353570 0.23679864 0.62950355 1 1.009886 0.008863 0.221475 0.283995 0.006882 4.030798 0.006
|
| 90 |
+
C C56 1 0.77691907 0.70537840 0.02011860 1 0.407181 0.007136 0.090232 0.000613 0.005239 3.984057 0.003
|
| 91 |
+
C C57 1 0.22308293 0.29462517 0.52011503 1 0.407053 0.007135 0.09024 0.000566 0.005239 3.984166 0.003
|
| 92 |
+
C C58 1 0.27692164 0.79461809 0.02011870 1 0.407161 0.007136 0.090134 0.00046 0.00524 3.984046 0.003
|
| 93 |
+
C C59 1 0.72308035 0.20537762 0.52011493 1 0.407605 0.007135 0.090177 0.00051 0.00524 3.984135 0.003
|
| 94 |
+
C C60 1 0.73184827 0.58106297 0.05073252 1 0.420914 0.008457 0.101511 0.02028 0.006331 3.90542 0.004
|
| 95 |
+
C C61 1 0.26815100 0.41893441 0.55073078 1 0.420984 0.008449 0.101475 0.020324 0.006326 3.905408 0.004
|
| 96 |
+
C C62 1 0.23185272 0.91893142 0.05073023 1 0.420943 0.008454 0.101566 0.02039 0.006329 3.905308 0.004
|
| 97 |
+
C C63 1 0.76815311 0.08106400 0.55072672 1 0.421094 0.008458 0.101549 0.020375 0.006332 3.905317 0.004
|
| 98 |
+
C C64 1 0.77498344 0.44252449 0.02988299 1 1.639114 0.009263 0.221617 0.56526 0.008862 4.248242 0.008
|
| 99 |
+
C C65 1 0.22500976 0.55747799 0.52987395 1 1.639576 0.00926 0.221742 0.565332 0.008861 4.248362 0.008
|
| 100 |
+
C C66 1 0.27498220 0.05747393 0.02988275 1 1.639123 0.009265 0.221684 0.565287 0.008864 4.248212 0.008
|
| 101 |
+
C C67 1 0.72502280 0.94252365 0.52987926 1 1.638956 0.009267 0.221667 0.565247 0.008866 4.248326 0.008
|
| 102 |
+
C C68 1 0.88585168 0.74742400 0.94639909 1 1.650473 0.023511 0.217396 0.582637 0.023544 4.215643 0.02
|
| 103 |
+
C C69 1 0.11414359 0.25257944 0.44639274 1 1.65061 0.023503 0.21744 0.582584 0.023538 4.215943 0.02
|
| 104 |
+
C C70 1 0.38585058 0.75257021 0.94639682 1 1.650484 0.023508 0.217428 0.582592 0.023541 4.2158 0.02
|
| 105 |
+
C C71 1 0.61414863 0.24743127 0.44639374 1 1.650302 0.023517 0.217484 0.582671 0.023549 4.215718 0.02
|
| 106 |
+
N N72 1 0.35854326 0.92004861 0.34025374 1 -1.271968 0.057648 -0.318582 -0.253292 0.038753 3.473994 0.022
|
| 107 |
+
N N73 1 0.64145568 0.07995388 0.84026116 1 -1.27178 0.057647 -0.318631 -0.253309 0.038754 3.473891 0.022
|
| 108 |
+
N N74 1 0.85854012 0.57995733 0.34025604 1 -1.271791 0.057637 -0.3186 -0.253365 0.038753 3.473949 0.022
|
| 109 |
+
N N75 1 0.14145095 0.42004810 0.84025949 1 -1.271857 0.057634 -0.318547 -0.253234 0.03875 3.473825 0.022
|
| 110 |
+
N N76 1 0.69621405 0.79994704 0.06871196 1 -1.200287 0.040065 -0.319645 -0.386706 0.030963 3.382176 0.016
|
| 111 |
+
N N77 1 0.30378724 0.20005508 0.56871013 1 -1.200072 0.040052 -0.319638 -0.38662 0.030957 3.382061 0.016
|
| 112 |
+
N N78 1 0.19621458 0.70005024 0.06871244 1 -1.200262 0.040061 -0.319548 -0.38647 0.030959 3.381946 0.016
|
| 113 |
+
N N79 1 0.80378803 0.29994697 0.56870839 1 -1.200624 0.040061 -0.319625 -0.386591 0.030962 3.381977 0.016
|
| 114 |
+
N N80 1 0.62233330 0.60471409 0.11815885 1 -1.263166 0.01009 -0.3642 -0.264798 0.006848 3.651353 0.007
|
| 115 |
+
N N81 1 0.37766077 0.39528461 0.61815502 1 -1.26315 0.010086 -0.36413 -0.26481 0.006845 3.651436 0.007
|
| 116 |
+
N N82 1 0.12233658 0.89528689 0.11815728 1 -1.263244 0.010089 -0.364211 -0.264898 0.006847 3.651296 0.007
|
| 117 |
+
N N83 1 0.87767585 0.10470887 0.61815658 1 -1.262919 0.010091 -0.364283 -0.264838 0.006849 3.651161 0.007
|
| 118 |
+
O O84 1 0.87390473 0.86724967 0.92409635 1 -1.187398 0.076469 -0.317074 -0.542612 0.053024 2.254344 0.04
|
| 119 |
+
O O85 1 0.12609884 0.13275104 0.42408866 1 -1.187422 0.076463 -0.31708 -0.542596 0.053021 2.254433 0.04
|
| 120 |
+
O O86 1 0.37390172 0.63274774 0.92409264 1 -1.187508 0.076462 -0.317083 -0.542625 0.053023 2.254536 0.04
|
| 121 |
+
O O87 1 0.62609136 0.36724610 0.42409046 1 -1.187427 0.076453 -0.317036 -0.542548 0.053024 2.25469 0.04
|
| 122 |
+
O O88 1 0.20494276 0.88324320 0.54305578 1 -1.286107 0.066489 -0.577792 -0.774429 0.048089 2.125066 0.029
|
| 123 |
+
O O89 1 0.79505883 0.11675524 0.04306311 1 -1.286159 0.066506 -0.577754 -0.774282 0.048092 2.125235 0.029
|
| 124 |
+
O O90 1 0.70493547 0.61675544 0.54305476 1 -1.286083 0.066503 -0.577839 -0.774574 0.048096 2.124884 0.029
|
| 125 |
+
O O91 1 0.29505957 0.38323907 0.04305968 1 -1.286115 0.06651 -0.577773 -0.774314 0.04809 2.125162 0.029
|
| 126 |
+
O O92 1 0.98596631 0.66441984 0.91118651 1 -1.202652 0.0621 -0.308712 -0.558007 0.042832 2.361264 0.028
|
| 127 |
+
O O93 1 0.01403150 0.33557706 0.41118273 1 -1.202839 0.062107 -0.308744 -0.557958 0.042832 2.361433 0.028
|
| 128 |
+
O O94 1 0.48596471 0.83557731 0.91118391 1 -1.202623 0.062102 -0.308732 -0.55796 0.042831 2.361166 0.028
|
| 129 |
+
O O95 1 0.51403048 0.16441567 0.41117707 1 -1.202508 0.062109 -0.308812 -0.558083 0.042834 2.360974 0.028
|
| 130 |
+
O O96 1 0.92282895 0.41453364 0.99800670 1 -1.190413 0.054521 -0.303551 -0.537598 0.037801 2.316218 0.022
|
| 131 |
+
O O97 1 0.07715394 0.58546441 0.49800377 1 -1.190641 0.054521 -0.303622 -0.537635 0.037803 2.316146 0.022
|
| 132 |
+
O O98 1 0.42284066 0.08546394 0.99800763 1 -1.19044 0.054521 -0.303627 -0.537615 0.037803 2.315857 0.022
|
| 133 |
+
O O99 1 0.57716190 0.91453705 0.49800030 1 -1.190434 0.054521 -0.303527 -0.537547 0.037801 2.315971 0.022
|
| 134 |
+
O O100 1 0.65875332 0.35772745 0.04996925 1 -1.184054 0.011599 -0.305948 -0.547184 0.007355 2.181373 0.008
|
| 135 |
+
O O101 1 0.34124593 0.64227386 0.54994823 1 -1.184245 0.011597 -0.305953 -0.54721 0.007353 2.181981 0.008
|
| 136 |
+
O O102 1 0.15876074 0.14226724 0.04996742 1 -1.183974 0.011599 -0.305984 -0.547229 0.007355 2.18172 0.008
|
| 137 |
+
O O103 1 0.84124112 0.85772916 0.54996341 1 -1.184036 0.0116 -0.306011 -0.547223 0.007355 2.181697 0.008
|
qmof_database/relaxed_structures/qmof-ac1272b.cif
ADDED
|
@@ -0,0 +1,195 @@
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|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH13C17NClO4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 11.56727275
|
| 5 |
+
_cell_length_b 11.56726613
|
| 6 |
+
_cell_length_c 14.57278353
|
| 7 |
+
_cell_angle_alpha 68.87497706
|
| 8 |
+
_cell_angle_beta 68.87507818
|
| 9 |
+
_cell_angle_gamma 68.06940338
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH13C17NClO4
|
| 12 |
+
_chemical_formula_sum 'Zn4 H52 C68 N4 Cl4 O16'
|
| 13 |
+
_cell_volume 1628.75241371
|
| 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 |
+
Zn Zn0 1 0.26605833 0.62977043 0.82013360 1 0 1.037666 0 1.883023 0 0 0.868667 0 2.353629 0 0 0.920714 0 2.288137 0 0 0.673028 0.832424 0 2.398488 0
|
| 49 |
+
Zn Zn1 1 0.62976898 0.26605845 0.32013411 1 0 1.037652 0 1.883043 0 0 0.868648 0 2.353647 0 0 0.920696 0 2.288156 0 0 0.673018 0.832406 0 2.398516 0
|
| 50 |
+
Zn Zn2 1 0.99532498 0.63353039 0.90014174 1 0 1.036086 0 1.878777 0 0 0.865735 0 2.349471 0 0 0.918469 0 2.283561 0 0 0.670402 0.828965 0 2.394618 0
|
| 51 |
+
Zn Zn3 1 0.63353045 0.99532537 0.40014134 1 0 1.03612 0 1.878731 0 0 0.865767 0 2.349419 0 0 0.918501 0 2.283508 0 0 0.670421 0.828995 0 2.394577 0
|
| 52 |
+
H H4 1 0.52154431 0.43381582 0.82042569 1 0 0.084132 0 0.938171 0 0 0.093192 0 1.001444 0 0 0.09498 0 1.000348 0 0 0.117707 0.091676 0 1.002619 0
|
| 53 |
+
H H5 1 0.43381577 0.52154543 0.32042389 1 0 0.084116 0 0.938167 0 0 0.093174 0 1.001444 0 0 0.094961 0 1.000349 0 0 0.117699 0.091659 0 1.002627 0
|
| 54 |
+
H H6 1 0.75344225 0.42989820 0.75113322 1 0 0.101913 0 0.955571 0 0 0.115602 0 1.011139 0 0 0.117725 0 1.01209 0 0 0.10451 0.113994 0 1.010804 0
|
| 55 |
+
H H7 1 0.42989712 0.75344384 0.25113213 1 0 0.101917 0 0.955547 0 0 0.115602 0 1.011131 0 0 0.117725 0 1.012082 0 0 0.104514 0.113993 0 1.010795 0
|
| 56 |
+
H H8 1 0.62929750 0.84636382 0.65247636 1 0 0.117739 0 0.95703 0 0 0.126057 0 1.020849 0 0 0.129228 0 1.019933 0 0 0.104793 0.123508 0 1.02218 0
|
| 57 |
+
H H9 1 0.84636364 0.62929834 0.15247691 1 0 0.117747 0 0.95701 0 0 0.126066 0 1.020824 0 0 0.129236 0 1.019909 0 0 0.104797 0.123515 0 1.022157 0
|
| 58 |
+
H H10 1 0.40225345 0.83352094 0.72766521 1 0 0.091052 0 0.917274 0 0 0.102201 0 0.974557 0 0 0.104652 0 0.972041 0 0 0.123987 0.100289 0 0.976542 0
|
| 59 |
+
H H11 1 0.83352039 0.40225362 0.22766480 1 0 0.091052 0 0.917277 0 0 0.102211 0 0.974552 0 0 0.104663 0 0.972035 0 0 0.123989 0.100295 0 0.976538 0
|
| 60 |
+
H H12 1 0.83954692 0.44270365 0.99813142 1 0 0.080096 0 0.943493 0 0 0.090581 0 1.006131 0 0 0.09252 0 1.003862 0 0 0.118667 0.089074 0 1.007868 0
|
| 61 |
+
H H13 1 0.44270472 0.83954752 0.49813270 1 0 0.080081 0 0.943542 0 0 0.090564 0 1.006183 0 0 0.092503 0 1.003915 0 0 0.118646 0.089061 0 1.007918 0
|
| 62 |
+
H H14 1 0.60764686 0.44796866 0.05591681 1 0 0.121799 0 0.930795 0 0 0.135471 0 0.983683 0 0 0.138446 0 0.983214 0 0 0.112873 0.133202 0 0.984438 0
|
| 63 |
+
H H15 1 0.44796875 0.60764861 0.55591557 1 0 0.121751 0 0.930777 0 0 0.135431 0 0.983672 0 0 0.138406 0 0.983203 0 0 0.112861 0.133163 0 0.984425 0
|
| 64 |
+
H H16 1 0.75466003 0.83854991 0.87589228 1 0 0.085725 0 0.942767 0 0 0.09273 0 1.008855 0 0 0.09497 0 1.006868 0 0 0.116792 0.09101 0 1.010363 0
|
| 65 |
+
H H17 1 0.83854989 0.75465966 0.37589168 1 0 0.085725 0 0.94277 0 0 0.092732 0 1.008852 0 0 0.094972 0 1.006866 0 0 0.116791 0.091008 0 1.01036 0
|
| 66 |
+
H H18 1 0.51780531 0.86128696 0.92798102 1 0 0.095765 0 0.990712 0 0 0.100605 0 1.061421 0 0 0.103785 0 1.060773 0 0 0.094576 0.098327 0 1.06197 0
|
| 67 |
+
H H19 1 0.86128786 0.51780398 0.42798126 1 0 0.095764 0 0.990688 0 0 0.100604 0 1.0614 0 0 0.103782 0 1.060754 0 0 0.09456 0.098325 0 1.061943 0
|
| 68 |
+
H H20 1 0.37662640 0.60318726 0.00699198 1 0 0.137478 0 0.956932 0 0 0.155874 0 1.021174 0 0 0.157743 0 1.020467 0 0 0.097027 0.154421 0 1.021825 0
|
| 69 |
+
H H21 1 0.60318620 0.37662611 0.50699257 1 0 0.137447 0 0.956957 0 0 0.155849 0 1.0212 0 0 0.157719 0 1.020492 0 0 0.097021 0.154395 0 1.021854 0
|
| 70 |
+
H H22 1 0.34159110 0.76540644 0.00923413 1 0 0.119153 0 0.939609 0 0 0.140252 0 0.997912 0 0 0.141853 0 0.997485 0 0 0.091725 0.13913 0 0.998123 0
|
| 71 |
+
H H23 1 0.76540577 0.34159122 0.50923461 1 0 0.119146 0 0.939625 0 0 0.140242 0 0.997931 0 0 0.141844 0 0.997504 0 0 0.091728 0.13912 0 0.998139 0
|
| 72 |
+
H H24 1 0.37111508 0.63575457 0.11814669 1 0 0.112093 0 0.949988 0 0 0.131766 0 1.015685 0 0 0.132346 0 1.01671 0 0 0.090928 0.131335 0 1.015015 0
|
| 73 |
+
H H25 1 0.63575413 0.37111532 0.61814629 1 0 0.112076 0 0.950026 0 0 0.131754 0 1.015722 0 0 0.132333 0 1.016747 0 0 0.090914 0.131323 0 1.015049 0
|
| 74 |
+
H H26 1 0.85897704 0.72498582 0.58376681 1 0 0.122937 0 0.950834 0 0 0.143391 0 1.011893 0 0 0.144788 0 1.011885 0 0 0.095111 0.142333 0 1.011943 0
|
| 75 |
+
H H27 1 0.72498673 0.85897786 0.08376754 1 0 0.122942 0 0.950826 0 0 0.143372 0 1.011911 0 0 0.144775 0 1.011897 0 0 0.095106 0.142313 0 1.011967 0
|
| 76 |
+
H H28 1 0.91085931 0.55306117 0.62522480 1 0 0.111687 0 0.950334 0 0 0.131834 0 1.013325 0 0 0.13271 0 1.014189 0 0 0.090117 0.131178 0 1.012718 0
|
| 77 |
+
H H29 1 0.55306128 0.91085922 0.12522452 1 0 0.111634 0 0.950281 0 0 0.131776 0 1.013287 0 0 0.132653 0 1.014151 0 0 0.090088 0.13112 0 1.012677 0
|
| 78 |
+
H H30 1 0.88938121 0.64698960 0.70572181 1 0 0.137664 0 0.935725 0 0 0.158671 0 0.994653 0 0 0.159941 0 0.994931 0 0 0.099914 0.157662 0 0.994627 0
|
| 79 |
+
H H31 1 0.64698848 0.88938166 0.20572248 1 0 0.137659 0 0.935699 0 0 0.158664 0 0.994633 0 0 0.159932 0 0.994912 0 0 0.099902 0.157655 0 0.994605 0
|
| 80 |
+
H H32 1 0.89624663 0.87500255 0.11468486 1 0 0.101232 0 0.971177 0 0 0.105799 0 1.045743 0 0 0.110053 0 1.041808 0 0 0.101042 0.102667 0 1.048669 0
|
| 81 |
+
H H33 1 0.87500275 0.89624631 0.61468496 1 0 0.101235 0 0.971163 0 0 0.105807 0 1.045714 0 0 0.110062 0 1.04178 0 0 0.101042 0.102675 0 1.048639 0
|
| 82 |
+
H H34 1 0.18672722 0.01073988 0.85637683 1 0 0.102075 0 0.948516 0 0 0.110642 0 1.011339 0 0 0.114344 0 1.008676 0 0 0.101236 0.107887 0 1.013417 0
|
| 83 |
+
H H35 1 0.01073948 0.18672710 0.35637681 1 0 0.102065 0 0.948516 0 0 0.110633 0 1.011336 0 0 0.114334 0 1.008674 0 0 0.101229 0.107876 0 1.013417 0
|
| 84 |
+
H H36 1 0.12159254 0.21439936 0.90921656 1 0 0.092335 0 0.970667 0 0 0.101984 0 1.031905 0 0 0.104219 0 1.032236 0 0 0.095785 0.100259 0 1.032076 0
|
| 85 |
+
H H37 1 0.21439963 0.12159273 0.40921641 1 0 0.092347 0 0.970705 0 0 0.10199 0 1.031951 0 0 0.104224 0 1.032283 0 0 0.095789 0.100261 0 1.032123 0
|
| 86 |
+
H H38 1 0.93763633 0.24861140 0.06200817 1 0 0.097649 0 0.961413 0 0 0.107056 0 1.025035 0 0 0.110848 0 1.021362 0 0 0.104648 0.10428 0 1.027823 0
|
| 87 |
+
H H39 1 0.24861104 0.93763700 0.56200776 1 0 0.097674 0 0.961379 0 0 0.10708 0 1.025004 0 0 0.110871 0 1.021332 0 0 0.104643 0.1043 0 1.027794 0
|
| 88 |
+
H H40 1 0.34326565 0.40389548 0.13456462 1 0 0.107 0 0.950554 0 0 0.113153 0 1.021511 0 0 0.117314 0 1.017752 0 0 0.10375 0.110183 0 1.024192 0
|
| 89 |
+
H H41 1 0.40389515 0.34326613 0.63456468 1 0 0.106968 0 0.95058 0 0 0.11312 0 1.021537 0 0 0.117283 0 1.017776 0 0 0.10375 0.110155 0 1.024221 0
|
| 90 |
+
H H42 1 0.36902834 0.00186464 0.27312573 1 0 0.097436 0 0.953138 0 0 0.107413 0 1.015033 0 0 0.111195 0 1.011983 0 0 0.10354 0.104635 0 1.017331 0
|
| 91 |
+
H H43 1 0.00186472 0.36902811 0.77312563 1 0 0.097394 0 0.953085 0 0 0.107375 0 1.014979 0 0 0.111157 0 1.01193 0 0 0.103515 0.104596 0 1.017278 0
|
| 92 |
+
H H44 1 0.20566075 0.01880870 0.18918395 1 0 0.086631 0 0.951737 0 0 0.099859 0 1.008116 0 0 0.102698 0 1.007478 0 0 0.098739 0.097901 0 1.008546 0
|
| 93 |
+
H H45 1 0.01880931 0.20566105 0.68918366 1 0 0.086645 0 0.95173 0 0 0.099873 0 1.008107 0 0 0.102712 0 1.00747 0 0 0.098742 0.097914 0 1.008538 0
|
| 94 |
+
H H46 1 0.11108165 0.23155423 0.08065611 1 0 0.087698 0 1.003467 0 0 0.096579 0 1.070466 0 0 0.099034 0 1.069083 0 0 0.097627 0.094777 0 1.071565 0
|
| 95 |
+
H H47 1 0.23155483 0.11108155 0.58065611 1 0 0.087644 0 1.003523 0 0 0.096545 0 1.070506 0 0 0.098998 0 1.069126 0 0 0.097611 0.094742 0 1.0716 0
|
| 96 |
+
H H48 1 0.10072799 0.84535488 0.22517347 1 0 0.111484 0 0.946677 0 0 0.121177 0 1.007418 0 0 0.12387 0 1.006518 0 0 0.105386 0.119369 0 1.008 0
|
| 97 |
+
H H49 1 0.84535564 0.10072799 0.72517306 1 0 0.111487 0 0.946657 0 0 0.121178 0 1.007405 0 0 0.123874 0 1.006493 0 0 0.105398 0.11937 0 1.007985 0
|
| 98 |
+
H H50 1 0.18701117 0.46895811 0.51963614 1 0 0.105115 0 0.991006 0 0 0.113039 0 1.05583 0 0 0.114285 0 1.057839 0 0 0.100448 0.112217 0 1.054431 0
|
| 99 |
+
H H51 1 0.46895964 0.18700863 0.01963583 1 0 0.105144 0 0.990998 0 0 0.113062 0 1.055831 0 0 0.11431 0 1.057833 0 0 0.100459 0.112239 0 1.054429 0
|
| 100 |
+
H H52 1 0.20475688 0.68067769 0.51179310 1 0 0.101797 0 0.943254 0 0 0.11256 0 1.000092 0 0 0.115204 0 0.999383 0 0 0.105366 0.110689 0 1.000778 0
|
| 101 |
+
H H53 1 0.68067721 0.20475826 0.01179236 1 0 0.101807 0 0.943283 0 0 0.112562 0 1.000117 0 0 0.115207 0 0.999406 0 0 0.105363 0.110686 0 1.000805 0
|
| 102 |
+
H H54 1 0.15928818 0.87032944 0.36499242 1 0 0.091086 0 0.967962 0 0 0.100878 0 1.031439 0 0 0.102287 0 1.032748 0 0 0.100215 0.099863 0 1.030509 0
|
| 103 |
+
H H55 1 0.87032883 0.15929219 0.86499056 1 0 0.091107 0 0.96794 0 0 0.100896 0 1.031412 0 0 0.102304 0 1.032723 0 0 0.100227 0.099877 0 1.030487 0
|
| 104 |
+
C C56 1 0.55008059 0.52302416 0.78311806 1 0 0.135509 0 3.704702 0 0 0.102986 0 3.956509 0 0 0.110976 0 3.975232 0 0 0.048223 0.097846 0 3.944109 0
|
| 105 |
+
C C57 1 0.52302390 0.55008122 0.28311718 1 0 0.135574 0 3.704758 0 0 0.10304 0 3.95657 0 0 0.111029 0 3.975294 0 0 0.048241 0.097894 0 3.944182 0
|
| 106 |
+
C C58 1 0.67897247 0.52213064 0.74427416 1 0 -0.188605 0 3.716714 0 0 -0.203401 0 3.956556 0 0 -0.212874 0 3.979935 0 0 -0.086022 -0.197463 0 3.941218 0
|
| 107 |
+
C C59 1 0.52213074 0.67897204 0.24427409 1 0 -0.18864 0 3.716704 0 0 -0.203461 0 3.956541 0 0 -0.212933 0 3.979919 0 0 -0.086036 -0.197513 0 3.9412 0
|
| 108 |
+
C C60 1 0.71220703 0.63861247 0.69505576 1 0 0.213531 0 3.715381 0 0 0.234038 0 3.950402 0 0 0.240456 0 3.972342 0 0 0.019517 0.229777 0 3.935379 0
|
| 109 |
+
C C61 1 0.63861289 0.71220708 0.19505551 1 0 0.213437 0 3.715413 0 0 0.234011 0 3.950343 0 0 0.240428 0 3.972286 0 0 0.019483 0.229744 0 3.935326 0
|
| 110 |
+
C C62 1 0.61024570 0.75266533 0.69031151 1 0 -0.178814 0 3.69069 0 0 -0.198245 0 3.940034 0 0 -0.207284 0 3.962501 0 0 -0.084015 -0.192416 0 3.925353 0
|
| 111 |
+
C C63 1 0.75266464 0.61024577 0.19031170 1 0 -0.178773 0 3.690718 0 0 -0.198223 0 3.940048 0 0 -0.207263 0 3.962517 0 0 -0.084007 -0.192393 0 3.925362 0
|
| 112 |
+
C C64 1 0.48346662 0.74652218 0.73126548 1 0 0.140752 0 3.693334 0 0 0.107434 0 3.948035 0 0 0.115356 0 3.966155 0 0 0.052117 0.102478 0 3.935566 0
|
| 113 |
+
C C65 1 0.74652124 0.48346746 0.23126490 1 0 0.140741 0 3.693298 0 0 0.107404 0 3.948001 0 0 0.115324 0 3.966122 0 0 0.052112 0.102456 0 3.935519 0
|
| 114 |
+
C C66 1 0.76467198 0.53334086 0.98402213 1 0 0.133413 0 3.717496 0 0 0.100478 0 3.972006 0 0 0.108187 0 3.991401 0 0 0.048376 0.095557 0 3.958872 0
|
| 115 |
+
C C67 1 0.53334166 0.76467139 0.48402255 1 0 0.133421 0 3.717513 0 0 0.10049 0 3.972011 0 0 0.108199 0 3.991406 0 0 0.048395 0.095562 0 3.958884 0
|
| 116 |
+
C C68 1 0.63513121 0.53741302 0.01549413 1 0 -0.18066 0 3.691254 0 0 -0.199727 0 3.937881 0 0 -0.208811 0 3.960473 0 0 -0.083801 -0.194038 0 3.923002 0
|
| 117 |
+
C C69 1 0.53741337 0.63513334 0.51549276 1 0 -0.180566 0 3.691154 0 0 -0.199644 0 3.937793 0 0 -0.208728 0 3.960387 0 0 -0.083772 -0.193953 0 3.922917 0
|
| 118 |
+
C C70 1 0.54135787 0.65661208 0.99769027 1 0 0.213435 0 3.721634 0 0 0.235789 0 3.953861 0 0 0.242215 0 3.976083 0 0 0.019923 0.231653 0 3.938568 0
|
| 119 |
+
C C71 1 0.65661307 0.54135723 0.49768879 1 0 0.213418 0 3.721684 0 0 0.235777 0 3.953915 0 0 0.242203 0 3.976138 0 0 0.019945 0.23164 0 3.938623 0
|
| 120 |
+
C C72 1 0.71713921 0.75495365 0.91621194 1 0 0.141876 0 3.689703 0 0 0.11004 0 3.940086 0 0 0.118395 0 3.95837 0 0 0.049059 0.104656 0 3.927634 0
|
| 121 |
+
C C73 1 0.75495414 0.71713825 0.41621202 1 0 0.141909 0 3.689722 0 0 0.110075 0 3.940098 0 0 0.118431 0 3.958382 0 0 0.049088 0.104696 0 3.927639 0
|
| 122 |
+
C C74 1 0.45589362 0.18875611 0.26631422 1 0 0.65823 0 3.893634 0 0 0.608635 0 4.180178 0 0 0.643899 0 4.173398 0 0 0.209341 0.584724 0 4.183879 0
|
| 123 |
+
C C75 1 0.18875605 0.45589338 0.76631491 1 0 0.658131 0 3.89372 0 0 0.608546 0 4.180288 0 0 0.643807 0 4.173509 0 0 0.209305 0.584621 0 4.184003 0
|
| 124 |
+
C C76 1 0.07506165 0.81770960 0.94143247 1 0 0.662313 0 3.886221 0 0 0.611024 0 4.174109 0 0 0.646595 0 4.166778 0 0 0.211898 0.586971 0 4.178204 0
|
| 125 |
+
C C77 1 0.81770931 0.07506067 0.44143250 1 0 0.662348 0 3.886189 0 0 0.611058 0 4.174066 0 0 0.646629 0 4.166735 0 0 0.211912 0.587001 0 4.178164 0
|
| 126 |
+
C C78 1 0.80519243 0.08505039 0.19374987 1 0 0.660853 0 3.893892 0 0 0.610203 0 4.181095 0 0 0.645464 0 4.174006 0 0 0.211096 0.5863 0 4.185197 0
|
| 127 |
+
C C79 1 0.08505156 0.80519144 0.69374948 1 0 0.660762 0 3.893954 0 0 0.610128 0 4.181149 0 0 0.64539 0 4.174061 0 0 0.211067 0.586228 0 4.185247 0
|
| 128 |
+
C C80 1 0.90879715 0.06284837 0.09895071 1 0 -0.068366 0 3.768417 0 0 -0.040763 0 3.99935 0 0 -0.049847 0 4.022218 0 0 -0.019834 -0.03497 0 3.984031 0
|
| 129 |
+
C C81 1 0.06284809 0.90879704 0.59895042 1 0 -0.068339 0 3.768462 0 0 -0.040742 0 3.99939 0 0 -0.049829 0 4.022263 0 0 -0.019833 -0.034954 0 3.984072 0
|
| 130 |
+
C C82 1 0.17577154 0.44939236 0.02152584 1 0 0.66348 0 3.888479 0 0 0.61018 0 4.181737 0 0 0.645826 0 4.173944 0 0 0.210575 0.585976 0 4.186229 0
|
| 131 |
+
C C83 1 0.44939278 0.17577132 0.52152463 1 0 0.663467 0 3.888556 0 0 0.61019 0 4.18179 0 0 0.645837 0 4.173993 0 0 0.210573 0.585991 0 4.186275 0
|
| 132 |
+
C C84 1 0.22232147 0.32974819 0.09927111 1 0 -0.065169 0 3.762189 0 0 -0.040499 0 3.999817 0 0 -0.049357 0 4.021276 0 0 -0.018699 -0.034932 0 3.98545 0
|
| 133 |
+
C C85 1 0.32974861 0.22232157 0.59927178 1 0 -0.065227 0 3.76223 0 0 -0.040582 0 3.999887 0 0 -0.04944 0 4.021344 0 0 -0.018743 -0.03501 0 3.985517 0
|
| 134 |
+
C C86 1 0.58587362 0.76633103 0.94541469 1 0 -0.186217 0 3.710222 0 0 -0.199682 0 3.950361 0 0 -0.209538 0 3.973268 0 0 -0.088397 -0.193177 0 3.934942 0
|
| 135 |
+
C C87 1 0.76633039 0.58587474 0.44541458 1 0 -0.18622 0 3.710338 0 0 -0.199696 0 3.950486 0 0 -0.209551 0 3.973394 0 0 -0.088387 -0.193191 0 3.935059 0
|
| 136 |
+
C C88 1 0.40030496 0.66643535 0.03434406 1 0 -0.357066 0 3.696486 0 0 -0.437274 0 3.928222 0 0 -0.440172 0 3.936291 0 0 -0.242859 -0.434939 0 3.922564 0
|
| 137 |
+
C C89 1 0.66643503 0.40030507 0.53434365 1 0 -0.356997 0 3.696595 0 0 -0.437214 0 3.928322 0 0 -0.440113 0 3.936394 0 0 -0.242842 -0.434875 0 3.92266 0
|
| 138 |
+
C C90 1 0.85002459 0.64112141 0.64954803 1 0 -0.354437 0 3.681692 0 0 -0.43386 0 3.911467 0 0 -0.437074 0 3.920165 0 0 -0.240218 -0.431259 0 3.90541 0
|
| 139 |
+
C C91 1 0.64112154 0.85002488 0.14954772 1 0 -0.35434 0 3.681587 0 0 -0.433753 0 3.911339 0 0 -0.436972 0 3.920033 0 0 -0.240164 -0.431153 0 3.905285 0
|
| 140 |
+
C C92 1 0.04298279 0.93249963 0.98034592 1 0 -0.07181 0 3.763092 0 0 -0.045753 0 3.997153 0 0 -0.054754 0 4.01958 0 0 -0.020894 -0.04008 0 3.982002 0
|
| 141 |
+
C C93 1 0.93249918 0.04298297 0.48034574 1 0 -0.071934 0 3.763174 0 0 -0.045878 0 3.99724 0 0 -0.054879 0 4.019665 0 0 -0.020921 -0.040204 0 3.982087 0
|
| 142 |
+
C C94 1 0.94497632 0.94951644 0.06923036 1 0 -0.076785 0 3.716784 0 0 -0.115951 0 3.969972 0 0 -0.1128 0 3.987687 0 0 -0.079462 -0.117659 0 3.958038 0
|
| 143 |
+
C C95 1 0.94951634 0.94497591 0.56923059 1 0 -0.076746 0 3.716797 0 0 -0.115912 0 3.969989 0 0 -0.112762 0 3.987707 0 0 -0.07947 -0.117624 0 3.958055 0
|
| 144 |
+
C C96 1 0.10897916 0.02658823 0.92421086 1 0 -0.065603 0 3.728682 0 0 -0.093013 0 3.977191 0 0 -0.090903 0 3.995476 0 0 -0.084464 -0.094116 0 3.964898 0
|
| 145 |
+
C C97 1 0.02658792 0.10897993 0.42421061 1 0 -0.065576 0 3.728682 0 0 -0.092987 0 3.977185 0 0 -0.090876 0 3.99547 0 0 -0.084463 -0.094089 0 3.964892 0
|
| 146 |
+
C C98 1 0.07197671 0.14020982 0.95341857 1 0 -0.086517 0 3.789512 0 0 -0.096442 0 4.042987 0 0 -0.101029 0 4.065293 0 0 -0.098509 -0.093709 0 4.028366 0
|
| 147 |
+
C C99 1 0.14020960 0.07197832 0.45341814 1 0 -0.086473 0 3.789437 0 0 -0.09639 0 4.042897 0 0 -0.100976 0 4.065204 0 0 -0.098481 -0.093654 0 4.028272 0
|
| 148 |
+
C C100 1 0.97013878 0.15956540 0.03888167 1 0 -0.068512 0 3.734562 0 0 -0.093396 0 3.979422 0 0 -0.09176 0 3.997968 0 0 -0.08395 -0.09418 0 3.966887 0
|
| 149 |
+
C C101 1 0.15956466 0.97013906 0.53888210 1 0 -0.068568 0 3.734519 0 0 -0.093455 0 3.979388 0 0 -0.091819 0 3.997934 0 0 -0.083958 -0.094233 0 3.966847 0
|
| 150 |
+
C C102 1 0.36222399 0.20234143 0.21138309 1 0 -0.080846 0 3.761198 0 0 -0.055564 0 3.996601 0 0 -0.065037 0 4.018726 0 0 -0.024222 -0.049545 0 3.981731 0
|
| 151 |
+
C C103 1 0.20234197 0.36222339 0.71138378 1 0 -0.080779 0 3.761119 0 0 -0.055565 0 3.996611 0 0 -0.065027 0 4.018723 0 0 -0.024196 -0.049536 0 3.981741 0
|
| 152 |
+
C C104 1 0.31204417 0.32026002 0.14713116 1 0 -0.074923 0 3.709765 0 0 -0.114944 0 3.965894 0 0 -0.110779 0 3.981628 0 0 -0.081235 -0.117385 0 3.955233 0
|
| 153 |
+
C C105 1 0.32026127 0.31204386 0.64713097 1 0 -0.074814 0 3.709692 0 0 -0.114801 0 3.96583 0 0 -0.110639 0 3.981559 0 0 -0.081192 -0.117256 0 3.955187 0
|
| 154 |
+
C C106 1 0.32588695 0.09304618 0.22465535 1 0 -0.067963 0 3.752584 0 0 -0.09506 0 4.005118 0 0 -0.092469 0 4.023069 0 0 -0.083517 -0.096476 0 3.992839 0
|
| 155 |
+
C C107 1 0.09304666 0.32588583 0.72465548 1 0 -0.067957 0 3.752557 0 0 -0.095039 0 4.005117 0 0 -0.09245 0 4.023065 0 0 -0.083521 -0.096452 0 3.992837 0
|
| 156 |
+
C C108 1 0.23513344 0.10305794 0.17835991 1 0 -0.082857 0 3.794822 0 0 -0.093838 0 4.050698 0 0 -0.098479 0 4.071633 0 0 -0.095656 -0.090889 0 4.036369 0
|
| 157 |
+
C C109 1 0.10305834 0.23513358 0.67835975 1 0 -0.082888 0 3.79481 0 0 -0.093867 0 4.050684 0 0 -0.098509 0 4.071621 0 0 -0.095658 -0.090921 0 4.036356 0
|
| 158 |
+
C C110 1 0.18182707 0.22187442 0.11747823 1 0 -0.060974 0 3.742654 0 0 -0.090208 0 3.991526 0 0 -0.08762 0 4.010368 0 0 -0.085098 -0.091582 0 3.978773 0
|
| 159 |
+
C C111 1 0.22187498 0.18182711 0.61747884 1 0 -0.060937 0 3.742629 0 0 -0.090179 0 3.991492 0 0 -0.087591 0 4.010335 0 0 -0.085096 -0.091548 0 3.978728 0
|
| 160 |
+
C C112 1 0.11288880 0.64422001 0.29383509 1 0 0.060102 0 3.817046 0 0 0.066412 0 4.083661 0 0 0.068381 0 4.105172 0 0 0.005073 0.065061 0 4.069099 0
|
| 161 |
+
C C113 1 0.64421855 0.11288878 0.79383589 1 0 0.060051 0 3.816982 0 0 0.066376 0 4.083598 0 0 0.068339 0 4.105116 0 0 0.005049 0.065018 0 4.069044 0
|
| 162 |
+
C C114 1 0.13534301 0.53857260 0.37785399 1 0 0.06648 0 3.805413 0 0 0.072402 0 4.071245 0 0 0.074539 0 4.091698 0 0 0.00544 0.070882 0 4.057527 0
|
| 163 |
+
C C115 1 0.53857343 0.13534230 0.87785358 1 0 0.066497 0 3.805419 0 0 0.072399 0 4.071277 0 0 0.074537 0 4.091732 0 0 0.005419 0.070871 0 4.057568 0
|
| 164 |
+
C C116 1 0.12174276 0.76358116 0.28964121 1 0 -0.125602 0 3.758486 0 0 -0.148143 0 4.012969 0 0 -0.14995 0 4.031938 0 0 -0.095764 -0.146944 0 3.999879 0
|
| 165 |
+
C C117 1 0.76358219 0.12174033 0.78964136 1 0 -0.125491 0 3.758381 0 0 -0.148035 0 4.012869 0 0 -0.149838 0 4.031841 0 0 -0.095717 -0.146829 0 3.999772 0
|
| 166 |
+
C C118 1 0.16911432 0.55213923 0.45555742 1 0 -0.116 0 3.749347 0 0 -0.135605 0 3.996485 0 0 -0.137129 0 4.01677 0 0 -0.093563 -0.134601 0 3.982697 0
|
| 167 |
+
C C119 1 0.55213804 0.16911483 0.95555653 1 0 -0.116096 0 3.749325 0 0 -0.135699 0 3.996476 0 0 -0.137222 0 4.016761 0 0 -0.093591 -0.134688 0 3.982677 0
|
| 168 |
+
C C120 1 0.17914581 0.67082041 0.45047143 1 0 -0.054095 0 3.743821 0 0 -0.06896 0 3.995399 0 0 -0.070268 0 4.015158 0 0 -0.08832 -0.068033 0 3.98214 0
|
| 169 |
+
C C121 1 0.67082172 0.17914684 0.95047043 1 0 -0.054017 0 3.743839 0 0 -0.068865 0 3.99538 0 0 -0.070173 0 4.015141 0 0 -0.088274 -0.067934 0 3.982114 0
|
| 170 |
+
C C122 1 0.15452532 0.77670386 0.36788068 1 0 -0.06272 0 3.768217 0 0 -0.079425 0 4.023537 0 0 -0.080328 0 4.044509 0 0 -0.092761 -0.078615 0 4.009143 0
|
| 171 |
+
C C123 1 0.77670446 0.15452640 0.86787926 1 0 -0.062824 0 3.768286 0 0 -0.079527 0 4.023613 0 0 -0.08043 0 4.044588 0 0 -0.0928 -0.078718 0 4.009218 0
|
| 172 |
+
N N124 1 0.45327405 0.63353002 0.77605645 1 0 -0.32962 0 3.293249 0 0 -0.247821 0 3.568841 0 0 -0.268617 0 3.584027 0 0 -0.334095 -0.233822 0 3.55841 0
|
| 173 |
+
N N125 1 0.63352931 0.45327381 0.27605606 1 0 -0.329628 0 3.293248 0 0 -0.247797 0 3.568813 0 0 -0.26859 0 3.583998 0 0 -0.334082 -0.233801 0 3.558386 0
|
| 174 |
+
N N126 1 0.80568904 0.64026012 0.93604011 1 0 -0.331244 0 3.296338 0 0 -0.24906 0 3.570515 0 0 -0.270098 0 3.585683 0 0 -0.335382 -0.234879 0 3.560108 0
|
| 175 |
+
N N127 1 0.64026095 0.80568891 0.43604043 1 0 -0.331315 0 3.29626 0 0 -0.249127 0 3.570442 0 0 -0.270165 0 3.58561 0 0 -0.335433 -0.234947 0 3.56004 0
|
| 176 |
+
Cl Cl128 1 0.07351804 0.62900992 0.19618348 1 0 -0.046747 0 1.433147 0 0 -0.026295 0 1.676165 0 0 -0.030588 0 1.672465 0 0 0.03896 -0.022895 0 1.678948 0
|
| 177 |
+
Cl Cl129 1 0.62900892 0.07351625 0.69618467 1 0 -0.046757 0 1.433126 0 0 -0.026311 0 1.676144 0 0 -0.030603 0 1.672446 0 0 0.038945 -0.022909 0 1.678929 0
|
| 178 |
+
Cl Cl130 1 0.11934637 0.39179932 0.38792537 1 0 -0.069914 0 1.43268 0 0 -0.052171 0 1.671396 0 0 -0.056901 0 1.668198 0 0 0.024613 -0.04895 0 1.673755 0
|
| 179 |
+
Cl Cl131 1 0.39179988 0.11934416 0.88792607 1 0 -0.069909 0 1.432689 0 0 -0.05216 0 1.671417 0 0 -0.05689 0 1.668218 0 0 0.024625 -0.048934 0 1.673779 0
|
| 180 |
+
O O132 1 0.06151565 0.47575771 0.01473815 1 0 -0.625377 0 2.025373 0 0 -0.563015 0 2.283426 0 0 -0.591334 0 2.270761 0 0 -0.317267 -0.543288 0 2.291616 0
|
| 181 |
+
O O133 1 0.47575718 0.06151589 0.51473786 1 0 -0.625344 0 2.025429 0 0 -0.562988 0 2.283473 0 0 -0.591307 0 2.270806 0 0 -0.317237 -0.543259 0 2.291658 0
|
| 182 |
+
O O134 1 0.25763820 0.51253455 0.96533635 1 0 -0.639381 0 2.091542 0 0 -0.573059 0 2.358435 0 0 -0.60179 0 2.344687 0 0 -0.314534 -0.55287 0 2.367006 0
|
| 183 |
+
O O135 1 0.51253438 0.25763818 0.46533648 1 0 -0.63939 0 2.091573 0 0 -0.57308 0 2.358462 0 0 -0.601813 0 2.344713 0 0 -0.314547 -0.552896 0 2.367042 0
|
| 184 |
+
O O136 1 0.51040438 0.07299885 0.30878677 1 0 -0.646252 0 2.114766 0 0 -0.577799 0 2.37885 0 0 -0.607109 0 2.365665 0 0 -0.318535 -0.557204 0 2.387104 0
|
| 185 |
+
O O137 1 0.07299806 0.51040345 0.80878709 1 0 -0.646245 0 2.114774 0 0 -0.577792 0 2.378852 0 0 -0.607102 0 2.365669 0 0 -0.318537 -0.557192 0 2.387106 0
|
| 186 |
+
O O138 1 0.47387638 0.29029905 0.26727302 1 0 -0.623566 0 2.031368 0 0 -0.563335 0 2.286914 0 0 -0.591119 0 2.274477 0 0 -0.318335 -0.543982 0 2.29487 0
|
| 187 |
+
O O139 1 0.29029659 0.47387785 0.76727396 1 0 -0.623512 0 2.031403 0 0 -0.563276 0 2.286948 0 0 -0.59106 0 2.274509 0 0 -0.318305 -0.543918 0 2.294902 0
|
| 188 |
+
O O140 1 0.98993075 0.75668182 0.97427253 1 0 -0.634828 0 2.063069 0 0 -0.570278 0 2.329513 0 0 -0.598905 0 2.316141 0 0 -0.319099 -0.550316 0 2.33801 0
|
| 189 |
+
O O141 1 0.75668296 0.98993049 0.47427276 1 0 -0.634858 0 2.063142 0 0 -0.570289 0 2.32957 0 0 -0.598917 0 2.3162 0 0 -0.319107 -0.550327 0 2.338066 0
|
| 190 |
+
O O142 1 0.18321090 0.79211723 0.87676396 1 0 -0.634156 0 2.076074 0 0 -0.569265 0 2.335327 0 0 -0.59805 0 2.322927 0 0 -0.31369 -0.54917 0 2.342972 0
|
| 191 |
+
O O143 1 0.79211670 0.18321110 0.37676365 1 0 -0.634142 0 2.076028 0 0 -0.569262 0 2.335285 0 0 -0.598047 0 2.322886 0 0 -0.313694 -0.549163 0 2.342929 0
|
| 192 |
+
O O144 1 0.78672740 0.98681028 0.26678600 1 0 -0.630084 0 2.05836 0 0 -0.565588 0 2.314636 0 0 -0.594027 0 2.302985 0 0 -0.311852 -0.54579 0 2.32192 0
|
| 193 |
+
O O145 1 0.98681039 0.78672604 0.76678517 1 0 -0.630088 0 2.058431 0 0 -0.565576 0 2.314667 0 0 -0.594014 0 2.303016 0 0 -0.311861 -0.545779 0 2.321948 0
|
| 194 |
+
O O146 1 0.74495199 0.20294545 0.19282030 1 0 -0.638769 0 2.07028 0 0 -0.57494 0 2.333342 0 0 -0.603704 0 2.320146 0 0 -0.320085 -0.554949 0 2.341783 0
|
| 195 |
+
O O147 1 0.20294499 0.74495228 0.69282080 1 0 -0.638726 0 2.070301 0 0 -0.574908 0 2.333364 0 0 -0.60367 0 2.320167 0 0 -0.320078 -0.554921 0 2.341806 0
|
qmof_database/relaxed_structures/qmof-ad9bb85.cif
ADDED
|
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH26C23N3O4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.34133479
|
| 5 |
+
_cell_length_b 17.90747546
|
| 6 |
+
_cell_length_c 17.80816648
|
| 7 |
+
_cell_angle_alpha 59.96647360
|
| 8 |
+
_cell_angle_beta 76.44963260
|
| 9 |
+
_cell_angle_gamma 76.52405411
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH26C23N3O4
|
| 12 |
+
_chemical_formula_sum 'Zn4 H104 C92 N12 O16'
|
| 13 |
+
_cell_volume 2217.50555470
|
| 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 0.07697820 0.24341240 0.20906072 1 1.289187 0 0.689242 0.865284 0 2.292465 0
|
| 35 |
+
Zn Zn1 1 0.52980306 0.25663094 0.29066809 1 1.285265 0 0.689501 0.866032 0 2.292595 0
|
| 36 |
+
Zn Zn2 1 0.92302477 0.75658677 0.79093991 1 1.289229 0 0.689265 0.865305 0 2.2925 0
|
| 37 |
+
Zn Zn3 1 0.47019973 0.74336887 0.70933224 1 1.285287 0 0.689502 0.866035 0 2.29249 0
|
| 38 |
+
H H4 1 0.75330510 0.39022749 0.12529022 1 0.186832 0 0.139623 0.119633 0 0.998145 0
|
| 39 |
+
H H5 1 0.26862819 0.10997853 0.37426185 1 0.200571 0 0.139621 0.119868 0 0.999076 0
|
| 40 |
+
H H6 1 0.24669875 0.60976844 0.87471076 1 0.186737 0 0.139605 0.119643 0 0.998174 0
|
| 41 |
+
H H7 1 0.73137863 0.89002006 0.62573526 1 0.200506 0 0.13962 0.119918 0 0.999083 0
|
| 42 |
+
H H8 1 0.20848774 0.42728730 0.15787544 1 0.220587 0 0.149072 0.135696 0 0.985408 0
|
| 43 |
+
H H9 1 0.79348759 0.07275195 0.34229182 1 0.206562 0 0.149014 0.135522 0 0.985573 0
|
| 44 |
+
H H10 1 0.79150961 0.57271899 0.84212345 1 0.220491 0 0.149095 0.13571 0 0.985382 0
|
| 45 |
+
H H11 1 0.20651785 0.92724723 0.65770797 1 0.206619 0 0.148999 0.135566 0 0.985573 0
|
| 46 |
+
H H12 1 0.99905273 0.64438140 0.99732332 1 0.155423 0 0.121204 0.120897 0 1.00902 0
|
| 47 |
+
H H13 1 0.64041218 0.85572415 0.50274871 1 0.162961 0 0.121061 0.120742 0 1.00938 0
|
| 48 |
+
H H14 1 0.00094071 0.35562106 0.00267394 1 0.155374 0 0.121221 0.120866 0 1.009143 0
|
| 49 |
+
H H15 1 0.35959732 0.14427371 0.49725240 1 0.162936 0 0.121074 0.120737 0 1.009401 0
|
| 50 |
+
H H16 1 0.18525186 0.59424087 0.04533963 1 0.053802 0 0.121998 0.108294 0 0.968199 0
|
| 51 |
+
H H17 1 0.82449055 0.90588070 0.45486966 1 0.078348 0 0.122058 0.108358 0 0.967548 0
|
| 52 |
+
H H18 1 0.81473793 0.40576147 0.95466314 1 0.053471 0 0.121981 0.108272 0 0.968152 0
|
| 53 |
+
H H19 1 0.17551525 0.09411714 0.54513242 1 0.078458 0 0.122035 0.108301 0 0.967415 0
|
| 54 |
+
H H20 1 0.73829403 0.68147096 0.08915482 1 0.081329 0 0.104179 0.104592 0 1.023708 0
|
| 55 |
+
H H21 1 0.50886047 0.81864117 0.41102684 1 0.0816 0 0.104228 0.105051 0 1.023919 0
|
| 56 |
+
H H22 1 0.26169874 0.31853401 0.91084579 1 0.081368 0 0.104196 0.104593 0 1.023749 0
|
| 57 |
+
H H23 1 0.49115014 0.18134809 0.58898508 1 0.081982 0 0.104197 0.104985 0 1.023857 0
|
| 58 |
+
H H24 1 0.64580460 0.75723726 0.17942370 1 0.068712 0 0.102049 0.101051 0 1.009391 0
|
| 59 |
+
H H25 1 0.58228065 0.74288702 0.32072663 1 0.048537 0 0.101967 0.100926 0 1.008457 0
|
| 60 |
+
H H26 1 0.35419858 0.24276574 0.82057840 1 0.068689 0 0.102048 0.101078 0 1.009421 0
|
| 61 |
+
H H27 1 0.41771956 0.25710421 0.67928323 1 0.048416 0 0.101963 0.100894 0 1.008529 0
|
| 62 |
+
H H28 1 0.13409482 0.68195981 0.25796070 1 0.057632 0 0.103913 0.100822 0 1.003565 0
|
| 63 |
+
H H29 1 0.07385582 0.81820190 0.24203544 1 0.056211 0 0.10389 0.10072 0 1.003444 0
|
| 64 |
+
H H30 1 0.86590798 0.31803546 0.74204073 1 0.057732 0 0.103905 0.100804 0 1.003612 0
|
| 65 |
+
H H31 1 0.92614042 0.18180387 0.75795709 1 0.05642 0 0.103879 0.10068 0 1.003502 0
|
| 66 |
+
H H32 1 0.22604889 0.60736984 0.16687953 1 0.089162 0 0.106771 0.111545 0 0.993361 0
|
| 67 |
+
H H33 1 0.00015439 0.89285670 0.33307523 1 0.06808 0 0.106692 0.111741 0 0.992902 0
|
| 68 |
+
H H34 1 0.77394822 0.39262815 0.83311558 1 0.089186 0 0.106792 0.111556 0 0.993368 0
|
| 69 |
+
H H35 1 0.99984574 0.10714383 0.66692168 1 0.068161 0 0.1067 0.111756 0 0.99288 0
|
| 70 |
+
H H36 1 0.11385195 0.05002728 0.08837021 1 0.032292 0 0.096793 0.116178 0 0.984013 0
|
| 71 |
+
H H37 1 0.25300154 0.44999085 0.41141286 1 0.033834 0 0.096733 0.1159 0 0.984326 0
|
| 72 |
+
H H38 1 0.88614772 0.94997958 0.91163264 1 0.032202 0 0.096749 0.116086 0 0.984233 0
|
| 73 |
+
H H39 1 0.74699491 0.55000964 0.58858616 1 0.033846 0 0.096711 0.115865 0 0.984368 0
|
| 74 |
+
H H40 1 0.09604366 0.16332046 0.01172264 1 0.063223 0 0.089559 0.105265 0 1.028906 0
|
| 75 |
+
H H41 1 0.27213526 0.33669080 0.48804726 1 0.025573 0 0.089394 0.105194 0 1.028432 0
|
| 76 |
+
H H42 1 0.90395591 0.83668664 0.98826831 1 0.063434 0 0.089528 0.105196 0 1.028976 0
|
| 77 |
+
H H43 1 0.72786418 0.66330774 0.51195238 1 0.025572 0 0.089413 0.105209 0 1.028387 0
|
| 78 |
+
H H44 1 0.87553242 0.97245445 0.14496060 1 0.020134 0 0.083024 0.080149 0 1.020005 0
|
| 79 |
+
H H45 1 0.99388667 0.52747893 0.35489084 1 0.026042 0 0.083054 0.080074 0 1.020694 0
|
| 80 |
+
H H46 1 0.12447002 0.02755124 0.85503634 1 0.020132 0 0.083009 0.0801 0 1.019974 0
|
| 81 |
+
H H47 1 0.00611474 0.47252149 0.64511160 1 0.026088 0 0.08305 0.08007 0 1.02072 0
|
| 82 |
+
H H48 1 0.80404853 0.02748994 0.20803201 1 0.04553 0 0.082406 0.084048 0 1.03592 0
|
| 83 |
+
H H49 1 0.04041675 0.47238410 0.29188512 1 0.01113 0 0.082505 0.083979 0 1.035554 0
|
| 84 |
+
H H50 1 0.19595887 0.97251114 0.79196944 1 0.045385 0 0.082435 0.084058 0 1.03591 0
|
| 85 |
+
H H51 1 0.95958096 0.52761631 0.70811773 1 0.011039 0 0.082493 0.083958 0 1.035541 0
|
| 86 |
+
H H52 1 0.57090046 0.96886034 0.19814911 1 0.002038 0 0.085878 0.054525 0 0.982015 0
|
| 87 |
+
H H53 1 0.73879065 0.53110661 0.30172523 1 0.016538 0 0.085923 0.054283 0 0.982518 0
|
| 88 |
+
H H54 1 0.42910956 0.03114014 0.80185009 1 0.001997 0 0.085891 0.054528 0 0.982014 0
|
| 89 |
+
H H55 1 0.26120867 0.46889245 0.69828034 1 0.016475 0 0.085893 0.05428 0 0.982526 0
|
| 90 |
+
H H56 1 0.50572641 0.10782022 0.20505732 1 0.028621 0 0.084016 0.084857 0 1.026479 0
|
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| 234 |
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N N200 1 0.99897373 0.37602720 0.15561171 1 -1.24071 0 -0.346922 -0.328826 0 3.548623 0
|
| 235 |
+
N N201 1 0.53046691 0.12409911 0.34419690 1 -1.247255 0 -0.347317 -0.329909 0 3.548337 0
|
| 236 |
+
N N202 1 0.00102382 0.62397382 0.84439253 1 -1.240762 0 -0.346893 -0.328723 0 3.548458 0
|
| 237 |
+
N N203 1 0.46953993 0.87589944 0.65580248 1 -1.247422 0 -0.347312 -0.329996 0 3.548475 0
|
| 238 |
+
N N204 1 0.00009577 0.51583107 0.09467895 1 -0.80567 0 -0.128474 0.174529 0 3.741106 0
|
| 239 |
+
N N205 1 0.61036330 0.98427472 0.40537649 1 -0.853204 0 -0.129258 0.173079 0 3.743125 0
|
| 240 |
+
N N206 1 0.99990035 0.48417066 0.90532231 1 -0.80568 0 -0.128554 0.174509 0 3.741114 0
|
| 241 |
+
N N207 1 0.38964620 0.01572312 0.59462575 1 -0.85313 0 -0.129244 0.173153 0 3.743132 0
|
| 242 |
+
N N208 1 0.85056612 0.50701295 0.08355871 1 -0.64844 0 -0.225113 -0.267567 0 3.07314 0
|
| 243 |
+
N N209 1 0.44088103 0.99314883 0.41627647 1 -0.622331 0 -0.224534 -0.266463 0 3.072858 0
|
| 244 |
+
N N210 1 0.14943177 0.49298681 0.91644443 1 -0.648411 0 -0.22507 -0.267594 0 3.073117 0
|
| 245 |
+
N N211 1 0.55912951 0.00684972 0.58372249 1 -0.622433 0 -0.224601 -0.266587 0 3.073022 0
|
| 246 |
+
O O212 1 0.06952603 0.21643413 0.11734410 1 -1.169165 0 -0.34193 -0.583091 0 2.329675 0
|
| 247 |
+
O O213 1 0.40389257 0.28348709 0.38248728 1 -1.174206 0 -0.341658 -0.582476 0 2.330352 0
|
| 248 |
+
O O214 1 0.93047110 0.78357748 0.88264717 1 -1.168996 0 -0.341838 -0.582972 0 2.329837 0
|
| 249 |
+
O O215 1 0.59610986 0.71651407 0.61751019 1 -1.174155 0 -0.341634 -0.582454 0 2.330325 0
|
| 250 |
+
O O216 1 0.03344419 0.08112854 0.22568838 1 -1.197383 0 -0.340602 -0.581203 0 2.082443 0
|
| 251 |
+
O O217 1 0.34131246 0.41884027 0.27409808 1 -1.200936 0 -0.34084 -0.581561 0 2.081185 0
|
| 252 |
+
O O218 1 0.96655289 0.91888319 0.77429722 1 -1.197216 0 -0.340561 -0.581154 0 2.082295 0
|
| 253 |
+
O O219 1 0.65868803 0.58115894 0.72589999 1 -1.200969 0 -0.340816 -0.581558 0 2.081279 0
|
| 254 |
+
O O220 1 0.31465839 0.25321302 0.20774763 1 -1.197386 0 -0.318052 -0.57387 0 2.389915 0
|
| 255 |
+
O O221 1 0.77588970 0.24682970 0.29212531 1 -1.188907 0 -0.317504 -0.573318 0 2.38916 0
|
| 256 |
+
O O222 1 0.68534424 0.74678286 0.79225576 1 -1.197382 0 -0.317999 -0.573829 0 2.389928 0
|
| 257 |
+
O O223 1 0.22410710 0.75316949 0.70787431 1 -1.188901 0 -0.317497 -0.573295 0 2.389134 0
|
| 258 |
+
O O224 1 0.55722595 0.30265603 0.16029997 1 -1.155963 0 -0.312369 -0.533356 0 2.275703 0
|
| 259 |
+
O O225 1 0.02053276 0.19739472 0.33948612 1 -1.161143 0 -0.311306 -0.531429 0 2.275824 0
|
| 260 |
+
O O226 1 0.44277087 0.69734312 0.83970134 1 -1.156045 0 -0.31239 -0.533339 0 2.275701 0
|
| 261 |
+
O O227 1 0.97946351 0.80260186 0.66051483 1 -1.161178 0 -0.311306 -0.531437 0 2.275886 0
|