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data_Zr3H2C30N9O16
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 16.56964206
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_cell_length_b 16.56979659
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_cell_length_c 16.57347463
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_cell_angle_alpha 92.70383760
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_cell_angle_beta 92.72852827
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_cell_angle_gamma 92.71107965
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural Zr3H2C30N9O16
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_chemical_formula_sum 'Zr6 H4 C60 N18 O32'
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_cell_volume 4534.52048486
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_cell_formula_units_Z 2
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loop_
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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1 'x, y, z'
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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_atom_site_pbe_bader_charge
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_atom_site_pbe_bader_spin_density
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_atom_site_pbe_cm5_charge
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_atom_site_pbe_ddec_charge
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_atom_site_pbe_ddec_spin_density
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_atom_site_pbe_ddec_sum_bond_order
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_atom_site_pbe_magmom
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Zr Zr0 1 0.80042252 0.95779175 0.84026363 1 2.637564 0 1.63069 2.376421 0 2.740505 0
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Zr Zr1 1 0.74839657 0.84329844 0.00695056 1 2.63599 0 1.630882 2.376079 0 2.740708 0
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Zr Zr2 1 0.99983311 0.99155425 0.92528541 1 2.636132 0 1.632118 2.376313 0 2.743113 0
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Zr Zr3 1 0.91505439 0.79115565 0.89243871 1 2.637583 0 1.630562 2.376464 0 2.739376 0
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Zr Zr4 1 0.83345119 0.04270398 0.04054261 1 2.636794 0 1.631803 2.376101 0 2.742332 0
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Zr Zr5 1 0.94879546 0.87636943 0.09169552 1 2.636003 0 1.631943 2.37558 0 2.74524 0
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H H6 1 0.74930711 0.79205704 0.84128709 1 0.616053 0 0.333923 0.423759 0 0.858405 0
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H H7 1 0.88184218 0.10768021 0.89553069 1 0.62264 0 0.335026 0.428491 0 0.852139 0
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H H8 1 0.06492546 0.84657463 0.97376235 1 0.616586 0 0.335147 0.429203 0 0.851702 0
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H H9 1 0.80379103 0.92480515 0.15670227 1 0.613715 0 0.334792 0.428222 0 0.853194 0
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C C10 1 0.94082626 0.19653762 0.55544879 1 1.242448 0 0.273223 0.435746 0 4.085214 0
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C C11 1 0.93810739 0.18012512 0.41924441 1 1.192241 0 0.274277 0.438282 0 4.08223 0
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C C12 1 0.91110335 0.30118078 0.47848612 1 1.173554 0 0.272968 0.440504 0 4.066184 0
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C C13 1 0.81626599 0.63523839 0.37409734 1 1.14721 0 0.27367 0.434905 0 4.084268 0
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C C14 1 0.84850775 0.53430488 0.45496798 1 1.138772 0 0.273639 0.440534 0 4.064551 0
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C C15 1 0.82435874 0.65812778 0.50982965 1 1.164791 0 0.274304 0.439975 0 4.075545 0
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C C16 1 0.15384315 0.50649071 0.03316815 1 1.165178 0 0.273635 0.435807 0 4.087481 0
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C C17 1 0.25857322 0.42957235 0.00364169 1 1.167688 0 0.273065 0.440008 0 4.065101 0
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C C18 1 0.13744815 0.37023966 0.03035110 1 1.149704 0 0.274371 0.438717 0 4.080715 0
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C C19 1 0.59216513 0.32495163 0.90793024 1 1.195421 0 0.274109 0.437023 0 4.084927 0
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C C20 1 0.49152721 0.40604218 0.94054949 1 1.15235 0 0.27282 0.440217 0 4.065303 0
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C C21 1 0.61541512 0.46065959 0.91630457 1 1.208472 0 0.273423 0.434884 0 4.082874 0
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C C22 1 0.46371096 0.98337242 0.24572818 1 1.173884 0 0.274029 0.436712 0 4.084412 0
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C C23 1 0.38678000 0.95359021 0.35031827 1 1.113438 0 0.273093 0.440581 0 4.063014 0
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C C24 1 0.32744971 0.98084102 0.22935836 1 1.184277 0 0.274085 0.438462 0 4.07998 0
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C C25 1 0.28214697 0.85882330 0.68424658 1 1.164884 0 0.274495 0.439699 0 4.079399 0
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C C26 1 0.41790649 0.86670887 0.70718143 1 1.15058 0 0.274263 0.438125 0 4.078337 0
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C C27 1 0.36309451 0.89084627 0.58334157 1 1.181263 0 0.273149 0.439802 0 4.06763 0
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C C28 1 0.93521398 0.06413280 0.75475285 1 1.67031 0 0.250927 0.707595 0 4.167764 0
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C C29 1 0.62175405 0.87927197 0.85514255 1 1.683469 0 0.251188 0.709512 0 4.156077 0
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C C30 1 0.83649315 0.80589019 0.71376208 1 1.679113 0 0.252059 0.710715 0 4.156086 0
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C C31 1 0.71935086 0.12280446 0.90813078 1 1.685013 0 0.253053 0.711367 0 4.163154 0
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C C32 1 0.81641897 0.76243462 0.17196514 1 1.682084 0 0.252959 0.712392 0 4.161014 0
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C C33 1 0.12357571 0.96461101 0.08199631 1 1.667145 0 0.252865 0.712758 0 4.156103 0
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C C34 1 0.76329129 0.66455638 0.92862261 1 1.639169 0 0.252202 0.711362 0 4.155465 0
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C C35 1 0.66292530 0.97822057 0.11317894 1 1.687439 0 0.251274 0.708322 0 4.168844 0
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C C36 1 0.99017288 0.16628667 0.01357393 1 1.649135 0 0.251877 0.710374 0 4.157242 0
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C C37 1 0.08001326 0.85907571 0.81141446 1 1.664464 0 0.253343 0.711686 0 4.162839 0
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C C38 1 0.02142922 0.70581110 0.02741670 1 1.652695 0 0.251761 0.709726 0 4.168382 0
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C C39 1 0.92181825 0.03301042 0.21525813 1 1.673391 0 0.252589 0.711615 0 4.154194 0
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C C40 1 0.20486058 0.84948148 0.71790870 1 0.139953 0 0.011814 -0.044884 0 3.920188 0
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C C41 1 0.14448022 0.84876764 0.75685783 1 -0.262653 0 0.001934 -0.105587 0 3.847493 0
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C C42 1 0.48668952 0.86489632 0.76235708 1 -0.315655 0 0.007266 -0.047985 0 3.930257 0
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C C43 1 0.54461634 0.86785695 0.81042332 1 0.154615 0 -0.005402 -0.116213 0 3.857566 0
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C C44 1 0.19885361 0.98091231 0.12895862 1 0.263318 0 -0.004311 -0.11504 0 3.853579 0
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C C45 1 0.25709367 0.98425042 0.17663541 1 -0.414447 0 0.008432 -0.047155 0 3.927982 0
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C C46 1 0.53923303 0.99022285 0.20818039 1 -0.345917 0 0.012075 -0.043215 0 3.921711 0
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C C47 1 0.59760093 0.98967521 0.16642694 1 0.161526 0 0.000447 -0.107669 0 3.853082 0
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C C48 1 0.37977463 0.93189366 0.43235676 1 0.018725 0 0.008928 -0.065295 0 3.911941 0
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C C49 1 0.37247864 0.91243566 0.50158657 1 -0.171756 0 0.007958 -0.066674 0 3.914888 0
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C C50 1 0.62576726 0.24761846 0.89841303 1 0.036137 0 0.011545 -0.044454 0 3.921951 0
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C C51 1 0.66475567 0.18727347 0.89781707 1 -0.183965 0 0.002228 -0.105512 0 3.849859 0
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C C52 1 0.67064602 0.52938742 0.91453571 1 0.092562 0 0.008045 -0.045042 0 3.931294 0
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C C53 1 0.71862698 0.58737110 0.91733598 1 -0.229553 0 -0.006258 -0.118694 0 3.856804 0
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C C54 1 0.03715423 0.24153458 0.02991979 1 0.240142 0 -0.003721 -0.114393 0 3.855822 0
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C C55 1 0.08470543 0.29986531 0.03345412 1 -0.384183 0 0.007996 -0.047036 0 3.929968 0
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C C56 1 0.07463963 0.64047638 0.03911923 1 -0.278296 0 0.000579 -0.109019 0 3.853139 0
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C C57 1 0.11633213 0.58203459 0.03988431 1 0.145485 0 0.011925 -0.042155 0 3.921223 0
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C C58 1 0.40984741 0.41545719 0.96237198 1 0.300649 0 0.008596 -0.06539 0 3.913716 0
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C C59 1 0.34062434 0.42257955 0.98196682 1 -0.492321 0 0.008134 -0.067007 0 3.915218 0
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C C60 1 0.80679426 0.66892644 0.29682471 1 -0.454231 0 0.011819 -0.042721 0 3.918246 0
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C C61 1 0.80613270 0.70786728 0.23643797 1 0.326499 0 0.001908 -0.106625 0 3.845068 0
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C C62 1 0.82520439 0.76122883 0.63657807 1 -0.163775 0 -0.005351 -0.116415 0 3.85554 0
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C C63 1 0.82250258 0.71325188 0.57860355 1 0.00959 0 0.007383 -0.048177 0 3.929213 0
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C C64 1 0.94141350 0.12743316 0.34888145 1 -0.460267 0 0.008168 -0.047315 0 3.929141 0
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C C65 1 0.93808573 0.07990157 0.29054793 1 0.297009 0 -0.003769 -0.114239 0 3.854985 0
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C C66 1 0.94756731 0.15902185 0.63099079 1 -0.45436 0 0.012041 -0.042961 0 3.922344 0
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C C67 1 0.94681738 0.11733214 0.68940970 1 0.271536 0 0.001469 -0.106927 0 3.852037 0
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C C68 1 0.87008978 0.45252108 0.46426783 1 0.176102 0 0.00815 -0.066442 0 3.913662 0
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C C69 1 0.88946993 0.38323157 0.47142755 1 -0.331464 0 0.008493 -0.066045 0 3.914703 0
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N N70 1 0.95194013 0.14678946 0.49067384 1 -1.126998 0 -0.286183 -0.378035 0 3.082712 0
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N N71 1 0.91798046 0.25701177 0.40882741 1 -1.098082 0 -0.286159 -0.379368 0 3.058393 0
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N N72 1 0.92115618 0.27439350 0.55386406 1 -1.105179 0 -0.288696 -0.382589 0 3.061188 0
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N N73 1 0.83536439 0.55747503 0.37858282 1 -1.082339 0 -0.287977 -0.380342 0 3.061298 0
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N N74 1 0.84457885 0.58171053 0.52303091 1 -1.086787 0 -0.287062 -0.381246 0 3.056413 0
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N N75 1 0.80822587 0.68818003 0.43719334 1 -1.105239 0 -0.287143 -0.37976 0 3.07901 0
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N N76 1 0.23175308 0.50493567 0.01368040 1 -1.093017 0 -0.288799 -0.382548 0 3.060635 0
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N N77 1 0.21439910 0.35986872 0.01045783 1 -1.062065 0 -0.286627 -0.379827 0 3.058644 0
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N N78 1 0.10405287 0.44168151 0.04408360 1 -1.078136 0 -0.285607 -0.377398 0 3.082186 0
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N N79 1 0.51447095 0.32957385 0.92711573 1 -1.081091 0 -0.287436 -0.380151 0 3.061649 0
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N N80 1 0.53909555 0.47399335 0.93677293 1 -1.115366 0 -0.286626 -0.379795 0 3.057831 0
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N N81 1 0.64524371 0.38799438 0.89992441 1 -1.126183 0 -0.286617 -0.378182 0 3.081008 0
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N N82 1 0.46215896 0.96353260 0.32349818 1 -1.085239 0 -0.289151 -0.383365 0 3.062064 0
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N N83 1 0.31708546 0.96064515 0.30623603 1 -1.081048 0 -0.285789 -0.379336 0 3.057046 0
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N N84 1 0.39887774 0.99466238 0.19604272 1 -1.085721 0 -0.286467 -0.378108 0 3.080212 0
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N N85 1 0.34524396 0.85073013 0.73721695 1 -1.088238 0 -0.286895 -0.379519 0 3.078037 0
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N N86 1 0.43114011 0.88683362 0.63077889 1 -1.073323 0 -0.287256 -0.381063 0 3.058363 0
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N N87 1 0.28667702 0.87784519 0.60647279 1 -1.1137 0 -0.288001 -0.381468 0 3.061325 0
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O O88 1 0.99332059 0.05574056 0.80581897 1 -1.144887 0 -0.327206 -0.586999 0 2.199472 0
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O O89 1 0.63309701 0.84826054 0.92306202 1 -1.150043 0 -0.323378 -0.585156 0 2.176189 0
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O O90 1 0.80536842 0.87375979 0.72508642 1 -1.155706 0 -0.324564 -0.586816 0 2.176247 0
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O O91 1 0.72926110 0.07304495 0.84939861 1 -1.154648 0 -0.327173 -0.587728 0 2.199478 0
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O O92 1 0.75449853 0.12477630 0.97881202 1 -1.148525 0 -0.351238 -0.604843 0 2.220994 0
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O O93 1 0.87850642 0.76836902 0.76560585 1 -1.151818 0 -0.354565 -0.60623 0 2.251174 0
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O O94 1 0.67358980 0.92123352 0.81760581 1 -1.154369 0 -0.354801 -0.606574 0 2.25116 0
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O O95 1 0.86385243 0.03069551 0.75407989 1 -1.151102 0 -0.34926 -0.60306 0 2.218566 0
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O O96 1 0.77465062 0.95535277 0.96187296 1 -1.199901 0 -0.78842 -1.158375 0 2.128449 0
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O O97 1 0.91250575 0.91280359 0.86659197 1 -1.200266 0 -0.787948 -1.156988 0 2.127051 0
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O O98 1 0.78484255 0.82759424 0.87678709 1 -1.241241 0 -0.691749 -1.077455 0 2.371719 0
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O O99 1 0.87966091 0.05316462 0.91455001 1 -1.252649 0 -0.69117 -1.082258 0 2.35431 0
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O O100 1 0.75761996 0.77235182 0.12222887 1 -1.150927 0 -0.326911 -0.587705 0 2.200006 0
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O O101 1 0.11257764 0.99437310 0.01340381 1 -1.153451 0 -0.325441 -0.588444 0 2.18099 0
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O O102 1 0.83118954 0.67585705 0.89759732 1 -1.149853 0 -0.324179 -0.586283 0 2.176059 0
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O O103 1 0.71396113 0.03631648 0.10480682 1 -1.143868 0 -0.326876 -0.586536 0 2.199483 0
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O O104 1 0.92161317 0.15533724 0.04335616 1 -1.15218 0 -0.324463 -0.586739 0 2.182259 0
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O O105 1 0.03030994 0.80031928 0.82142197 1 -1.156983 0 -0.32753 -0.588005 0 2.199609 0
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O O106 1 0.01302560 0.75693910 0.08541636 1 -1.149615 0 -0.326822 -0.586473 0 2.199643 0
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O O107 1 0.95168101 0.96446825 0.20426824 1 -1.151007 0 -0.324611 -0.587054 0 2.181255 0
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O O108 1 0.98798999 0.70505147 0.95605074 1 -1.152323 0 -0.349776 -0.604259 0 2.218129 0
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O O109 1 0.87490723 0.06802537 0.16568706 1 -1.157066 0 -0.355984 -0.607945 0 2.25129 0
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O O110 1 0.72571777 0.71644345 0.97051640 1 -1.141871 0 -0.354674 -0.606707 0 2.250764 0
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O O111 1 0.08195220 0.92982453 0.84644535 1 -1.148115 0 -0.351058 -0.604931 0 2.221271 0
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O O112 1 0.02516176 0.11669151 0.96667975 1 -1.144321 0 -0.355315 -0.606925 0 2.251494 0
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O O113 1 0.66223669 0.90687303 0.07966912 1 -1.151091 0 -0.349445 -0.603336 0 2.219101 0
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O O114 1 0.88711044 0.79754418 0.17389710 1 -1.150891 0 -0.350735 -0.604495 0 2.221908 0
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O O115 1 0.07398259 0.91776751 0.11702419 1 -1.149481 0 -0.355153 -0.607545 0 2.25314 0
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O O116 1 0.94046343 0.98331352 0.03223917 1 -1.196463 0 -0.788458 -1.157339 0 2.13006 0
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O O117 1 0.87005048 0.81756245 0.00444007 1 -1.199657 0 -0.788276 -1.157664 0 2.128682 0
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O O118 1 0.01039897 0.86557913 0.97161247 1 -1.244468 0 -0.691493 -1.083033 0 2.354511 0
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O O119 1 0.82276115 0.92262675 0.10218322 1 -1.243112 0 -0.690957 -1.081749 0 2.355184 0
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