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{
"id": "jvasp-86808",
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"structure_string": "H6 Au2 C4 N2 Cl2\n1.0\n4.033339 0.000000 -0.234807\n0.000000 6.187904 0.000000\n0.007253 0.000000 9.058915\nH Au C N Cl\n6 2 4 2 2\ndirect\n0.718625 0.560900 0.126745 H\n0.363893 0.706597 0.049848 H\n0.281795 0.352798 0.873335 H\n0.281375 0.060901 0.873255 H\n0.636107 0.206597 0.950152 H\n0.718205 0.852797 0.126665 H\n0.138933 0.706757 0.584916 Au\n0.861067 0.206758 0.415084 Au\n0.677090 0.206757 0.605934 C\n0.322909 0.706757 0.394066 C\n0.434616 0.206763 0.863073 C\n0.565383 0.706763 0.136927 C\n0.430056 0.706756 0.277481 N\n0.569943 0.206756 0.722519 N\n0.079239 0.206760 0.186961 Cl\n0.920760 0.706759 0.813039 Cl\n",
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{
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"structure_string": "H6 Au2 C4 N2 Cl2\n1.0\n0.000000 4.039934 0.074966\n6.189252 0.000000 0.000000\n0.000000 -0.353904 -9.049563\nH Au C N Cl\n6 2 4 2 2\ndirect\n0.718728 0.647319 0.126651 H\n0.281272 0.147319 0.873348 H\n0.364206 0.793168 0.049680 H\n0.635794 0.293168 0.950319 H\n0.718666 0.939146 0.126586 H\n0.281334 0.439146 0.873413 H\n0.138984 0.793270 0.584827 Au\n0.861016 0.293270 0.415172 Au\n0.323082 0.793292 0.393976 C\n0.676918 0.293293 0.606023 C\n0.565659 0.793225 0.136823 C\n0.434340 0.293225 0.863177 C\n0.430302 0.793275 0.277389 N\n0.569698 0.293275 0.722610 N\n0.920712 0.793212 0.812966 Cl\n0.079288 0.293212 0.187034 Cl\n",
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{
"id": "jvasp-97841",
"created_at": "2022-09-04T14:35:57.407386Z",
"updated_at": "2022-09-04T14:35:57.407414Z",
"structure_string": "Sr4 Cr2 Cu2 S2 O6\n1.0\n3.903644 0.000000 -0.000000\n-0.000000 3.903644 0.000000\n0.000000 -0.000000 15.496598\nSr Cr Cu S O\n4 2 2 2 6\ndirect\n0.749999 0.749999 0.184412 Sr\n0.250000 0.250000 0.815588 Sr\n0.749999 0.749999 0.411719 Sr\n0.250000 0.250000 0.588281 Sr\n0.250000 0.250000 0.307901 Cr\n0.749999 0.749999 0.692099 Cr\n0.250000 0.749999 0.000000 Cu\n0.749999 0.250000 0.000000 Cu\n0.749999 0.749999 0.907049 S\n0.250000 0.250000 0.092952 S\n0.749999 0.749999 0.570302 O\n0.250000 0.250000 0.429698 O\n0.250000 0.749999 0.711302 O\n0.250000 0.749999 0.288699 O\n0.749999 0.250000 0.288699 O\n0.749999 0.250000 0.711302 O\n",
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"density_atomic": 0.06775528970382065,
"volume": 236.14392425950732,
"volume_molar": 8.888074696934574,
"formula_full": "Sr4 Cr2 Cu2 S2 O6",
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{
"id": "jvasp-108718",
"created_at": "2022-09-04T14:38:17.400584Z",
"updated_at": "2022-09-04T14:38:17.400605Z",
"structure_string": "Zn1 Cu2 Sn1 Se1 S3\n1.0\n5.048469 0.001295 -2.266345\n-1.004475 4.938192 -2.267540\n-0.007184 0.008771 6.782914\nZn Cu Sn Se S\n1 2 1 1 3\ndirect\n0.245914 0.763635 0.504803 Zn\n0.977505 0.980767 0.983893 Cu\n0.773393 0.246137 0.514141 Cu\n0.503694 0.506272 0.998536 Sn\n0.369721 0.358712 0.261288 Se\n0.888718 0.898307 0.257427 S\n0.106995 0.631243 0.740140 S\n0.634069 0.114921 0.739767 S\n",
"nsites": 8,
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"elements": [
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"formula_full": "Zn1 Cu2 Sn1 Se1 S3",
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{
"id": "jvasp-51719",
"created_at": "2022-09-04T14:38:12.938922Z",
"updated_at": "2022-09-04T14:38:12.938938Z",
"structure_string": "K1 P1 H2 S1 O3\n1.0\n3.069850 3.158346 -1.073918\n-3.069850 3.158346 1.073918\n-0.010184 0.000000 5.872523\nK P H S O\n1 1 2 1 3\ndirect\n0.156526 0.843475 0.392715 K\n0.654724 0.345278 0.889854 P\n0.167395 0.204020 0.807348 H\n0.795981 0.832606 0.807348 H\n0.608190 0.391811 0.206328 S\n0.896712 0.103289 0.905434 O\n0.346738 0.260431 0.724490 O\n0.739571 0.653263 0.724490 O\n",
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"elements": [
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"formula_full": "K1 P1 H2 S1 O3",
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"spacegroup": 8
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{
"id": "jvasp-24860",
"created_at": "2022-09-04T14:38:29.051373Z",
"updated_at": "2022-09-04T14:38:29.051400Z",
"structure_string": "Ba2 Al2 B2 O6 F4\n1.0\n2.460211 -4.261211 -0.000000\n2.460211 4.261211 0.000000\n0.000000 -0.000000 9.413785\nBa Al B O F\n2 2 2 6 4\ndirect\n0.000000 0.000000 0.749999 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.000000 Al\n0.333333 0.666667 0.500000 Al\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.500000 B\n0.944060 0.327132 0.500000 O\n0.055937 0.383069 0.000000 O\n0.383072 0.055940 0.500000 O\n0.327132 0.944062 0.000000 O\n0.616930 0.672868 0.000000 O\n0.672867 0.616928 0.500000 O\n0.666667 0.333333 0.802152 F\n0.333333 0.666667 0.697848 F\n0.333333 0.666667 0.302151 F\n0.666667 0.333333 0.197848 F\n",
"nsites": 16,
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"density_atomic": 0.08106256026069045,
"volume": 197.37841919309398,
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"formula_full": "Ba2 Al2 B2 O6 F4",
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{
"id": "jvasp-121801",
"created_at": "2022-09-04T14:38:55.565316Z",
"updated_at": "2022-09-04T14:38:55.565341Z",
"structure_string": "Ca4 Fe2 Cu2 S2 O6\n1.0\n3.782965 -0.000411 -0.000181\n0.000414 3.782833 -0.001331\n0.000581 0.005263 15.013663\nCa Fe Cu S O\n4 2 2 2 6\ndirect\n0.749943 0.750022 0.190639 Ca\n0.250054 0.249976 0.809361 Ca\n0.749972 0.750000 0.415181 Ca\n0.250030 0.249978 0.584817 Ca\n0.249952 0.250015 0.306189 Fe\n0.750048 0.749973 0.693809 Fe\n0.250000 0.750025 0.000003 Cu\n0.749981 0.250020 0.999999 Cu\n0.750018 0.749998 0.899706 S\n0.249973 0.250018 0.100297 S\n0.750026 0.749979 0.564024 O\n0.249981 0.250004 0.435974 O\n0.750056 0.249971 0.710901 O\n0.250052 0.749970 0.710871 O\n0.249944 0.750018 0.289100 O\n0.749950 0.250021 0.289131 O\n",
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},
{
"id": "jvasp-86206",
"created_at": "2022-09-04T14:35:54.987785Z",
"updated_at": "2022-09-04T14:35:54.987810Z",
"structure_string": "H6 Au2 C4 N2 Cl2\n1.0\n4.030959 0.000000 -0.233969\n0.000000 6.188351 0.000000\n0.009198 0.000000 9.061895\nH Au C N Cl\n6 2 4 2 2\ndirect\n0.718098 0.560570 0.126506 H\n0.363801 0.707011 0.049794 H\n0.280992 0.352451 0.873413 H\n0.281903 0.060570 0.873493 H\n0.636200 0.207011 0.950205 H\n0.719008 0.852451 0.126586 H\n0.139026 0.706879 0.584781 Au\n0.860975 0.206879 0.415219 Au\n0.677050 0.206871 0.606073 C\n0.322951 0.706870 0.393927 C\n0.434568 0.206707 0.863198 C\n0.565433 0.706707 0.136801 C\n0.430085 0.706815 0.277345 N\n0.569916 0.206815 0.722654 N\n0.079070 0.206788 0.187080 Cl\n0.920930 0.706788 0.812919 Cl\n",
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{
"id": "jvasp-104904",
"created_at": "2022-09-04T14:36:48.537532Z",
"updated_at": "2022-09-04T14:36:48.537558Z",
"structure_string": "Zn1 Cu2 Sn1 Se3 S1\n1.0\n5.184476 0.004860 -2.307184\n-1.049629 5.082820 -2.314085\n0.016313 0.000896 6.939852\nZn Cu Sn Se S\n1 2 1 3 1\ndirect\n0.254174 0.736833 0.495417 Zn\n0.022713 0.018106 0.014869 Cu\n0.725805 0.253920 0.486240 Cu\n0.496853 0.494162 0.001824 Sn\n0.890642 0.898108 0.263086 Se\n0.097162 0.627325 0.739618 Se\n0.642012 0.105510 0.740042 Se\n0.370642 0.366038 0.258911 S\n",
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{
"id": "jvasp-85712",
"created_at": "2022-09-04T14:35:47.487165Z",
"updated_at": "2022-09-04T14:35:47.487188Z",
"structure_string": "Ca2 H4 C2 Cl2 O6\n1.0\n-3.426670 3.668058 3.949487\n3.479022 -3.668058 3.481189\n3.426670 3.668058 -3.949487\nCa H C Cl O\n2 4 2 2 6\ndirect\n0.863983 0.113907 0.249926 Ca\n0.136018 0.886093 0.750074 Ca\n0.816127 0.154236 0.786693 H\n0.632456 0.845764 0.661891 H\n0.183873 0.845764 0.213307 H\n0.367544 0.154236 0.338110 H\n0.394176 0.500000 0.894176 C\n0.605824 0.500000 0.105824 C\n0.237454 0.592152 0.354698 Cl\n0.762547 0.407848 0.645302 Cl\n0.428029 0.730279 0.935670 O\n0.205390 0.269721 0.697749 O\n0.571972 0.269721 0.064330 O\n0.794610 0.730279 0.302251 O\n0.807833 -0.000000 0.807833 O\n0.192168 -0.000000 0.192168 O\n",
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"formula_full": "Ca2 H4 C2 Cl2 O6",
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{
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"updated_at": "2022-09-04T14:38:29.996385Z",
"structure_string": "Sr4 Fe2 Cu2 S2 O6\n1.0\n3.884791 0.000000 -0.000000\n0.000000 3.884791 0.000000\n-0.000000 0.000000 15.769109\nSr Fe Cu S O\n4 2 2 2 6\ndirect\n0.500000 0.000000 0.184768 Sr\n0.000000 0.500000 0.815232 Sr\n0.500000 0.000000 0.412203 Sr\n0.000000 0.500000 0.587797 Sr\n0.000000 0.500000 0.307765 Fe\n0.500000 0.000000 0.692235 Fe\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.092180 S\n0.500000 0.000000 0.907820 S\n0.500000 0.500000 0.289341 O\n0.000000 0.000000 0.289341 O\n0.000000 0.000000 0.710659 O\n0.500000 0.500000 0.710659 O\n0.000000 0.500000 0.430898 O\n0.500000 0.000000 0.569102 O\n",
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{
"id": "jvasp-11755",
"created_at": "2022-09-04T14:37:07.622295Z",
"updated_at": "2022-09-04T14:37:07.622307Z",
"structure_string": "Ba2 Mn2 C2 O6 F4\n1.0\n2.477100 -4.290461 -0.000000\n2.477099 4.290462 0.000000\n-0.000000 -0.000000 9.820429\nBa Mn C O F\n2 2 2 6 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.250000 Mn\n0.333333 0.666667 0.750000 Mn\n0.333333 0.666667 0.250000 C\n0.666667 0.333333 0.750000 C\n0.879479 0.254785 0.750000 O\n0.254785 0.375306 0.250000 O\n0.745215 0.624695 0.750000 O\n0.120521 0.745215 0.250000 O\n0.375306 0.120521 0.750000 O\n0.624695 0.879479 0.250000 O\n0.333333 0.666667 0.540435 F\n0.666667 0.333333 0.040435 F\n0.333333 0.666667 0.959565 F\n0.666667 0.333333 0.459565 F\n",
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]
}