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{
"id": "jvasp-12188",
"created_at": "2022-09-04T14:37:12.017311Z",
"updated_at": "2022-09-04T14:37:12.017333Z",
"structure_string": "Au2 Cl2 O4\n1.0\n-0.000000 0.000000 3.902282\n6.252017 0.245234 -0.000000\n-2.263439 5.833069 0.000000\nAu Cl O\n2 2 4\ndirect\n0.500000 0.266752 0.266752 Au\n0.000000 0.733248 0.733247 Au\n0.750000 0.639172 0.360827 Cl\n0.250000 0.360828 0.639172 Cl\n0.290036 0.798228 0.023134 O\n0.790036 0.201772 0.976865 O\n0.709963 0.023135 0.798228 O\n0.209963 0.976866 0.201772 O\n",
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{
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"created_at": "2022-09-04T14:36:38.387428Z",
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"structure_string": "Si2 As6\n1.0\n6.055525 -0.000000 -0.000000\n-3.027763 5.244238 -0.000000\n-0.000000 0.000000 5.191670\nSi As\n2 6\ndirect\n0.333335 0.666667 0.750002 Si\n0.666669 0.333335 0.250002 Si\n0.189620 0.379238 0.250002 As\n0.620762 0.810380 0.250002 As\n0.189621 0.810380 0.250002 As\n0.810381 0.620760 0.750002 As\n0.379241 0.189620 0.750002 As\n0.810381 0.189620 0.750002 As\n",
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{
"id": "jvasp-12186",
"created_at": "2022-09-04T14:37:05.175055Z",
"updated_at": "2022-09-04T14:37:05.175079Z",
"structure_string": "Si8 As16\n1.0\n15.011172 0.000000 0.000000\n0.000000 10.242490 0.000000\n0.000000 0.000000 3.711829\nSi As\n8 16\ndirect\n0.264886 0.196155 0.500001 Si\n0.735115 0.803844 0.500001 Si\n0.764885 0.303845 0.500001 Si\n0.235115 0.696155 0.500001 Si\n0.143661 0.413529 0.000000 Si\n0.856340 0.586470 0.000000 Si\n0.643660 0.086470 0.000000 Si\n0.356339 0.913529 0.000000 Si\n0.704909 0.658886 0.000000 As\n0.295090 0.341115 0.000000 As\n0.106712 0.553566 0.500001 As\n0.893288 0.446433 0.500001 As\n0.606711 0.946432 0.500001 As\n0.393288 0.053567 0.500001 As\n0.458439 0.730551 0.000000 As\n0.386575 0.600467 0.500001 As\n0.958439 0.769449 0.000000 As\n0.041561 0.230551 0.000000 As\n0.795090 0.158886 0.000000 As\n0.613424 0.399533 0.500001 As\n0.886576 0.899534 0.500001 As\n0.113424 0.100467 0.500001 As\n0.541560 0.269450 0.000000 As\n0.204910 0.841114 0.000000 As\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "As-Si",
"density": 4.14168418652534,
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"volume": 570.7003124585896,
"volume_molar": 14.3201567225067,
"formula_full": "Si8 As16",
"formula_reduced": "SiAs2",
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"spacegroup": 55
},
{
"id": "jvasp-12185",
"created_at": "2022-09-04T14:36:59.983169Z",
"updated_at": "2022-09-04T14:36:59.983196Z",
"structure_string": "Sb6 Pb2\n1.0\n6.818671 -0.000000 -0.000000\n-3.409336 5.905142 0.000000\n0.000000 0.000000 5.778827\nSb Pb\n6 2\ndirect\n0.164102 0.328205 0.249999 Sb\n0.671794 0.835897 0.249999 Sb\n0.164102 0.835897 0.249999 Sb\n0.835898 0.671796 0.749999 Sb\n0.328205 0.164102 0.749999 Sb\n0.835897 0.164102 0.749999 Sb\n0.333333 0.666667 0.749999 Pb\n0.666666 0.333333 0.249999 Pb\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Pb-Sb",
"density": 8.170895138344843,
"density_atomic": 0.034381135183983336,
"volume": 232.68574342265606,
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"formula_full": "Sb6 Pb2",
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"spacegroup": 194
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{
"id": "jvasp-12184",
"created_at": "2022-09-04T14:37:04.227823Z",
"updated_at": "2022-09-04T14:37:04.227849Z",
"structure_string": "Si2 Sb6\n1.0\n6.625442 0.000000 0.000000\n-3.312721 5.737801 -0.000000\n0.000000 0.000000 5.432452\nSi Sb\n2 6\ndirect\n0.333334 0.666668 0.750000 Si\n0.666665 0.333332 0.250001 Si\n0.177496 0.354993 0.250001 Sb\n0.645005 0.822503 0.250001 Sb\n0.177496 0.822503 0.250001 Sb\n0.822503 0.645007 0.750000 Sb\n0.354994 0.177497 0.750000 Sb\n0.822502 0.177497 0.750000 Sb\n",
"nsites": 8,
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"elements": [
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"density": 6.325853424751997,
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"volume": 206.51720371729948,
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"formula_full": "Si2 Sb6",
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{
"id": "jvasp-12183",
"created_at": "2022-09-04T14:37:01.020880Z",
"updated_at": "2022-09-04T14:37:01.020908Z",
"structure_string": "V1 Br2\n1.0\n3.816678 0.000000 0.000000\n-1.908340 3.305381 0.000114\n0.000000 0.000144 6.065170\nV Br\n1 2\ndirect\n0.999966 -0.000000 -0.000000 V\n0.333284 0.666637 0.239514 Br\n0.666647 0.333361 0.760486 Br\n",
"nsites": 3,
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"elements": [
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"Br"
],
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"volume": 76.51560662237462,
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"formula_full": "V1 Br2",
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"spacegroup": 164
},
{
"id": "jvasp-12182",
"created_at": "2022-09-04T14:36:57.766410Z",
"updated_at": "2022-09-04T14:36:57.766429Z",
"structure_string": "Y2 Te6\n1.0\n4.350133 0.000000 0.000000\n0.000000 -0.000000 4.351234\n-2.175066 -12.933007 0.000000\nY Te\n2 6\ndirect\n0.170373 0.250000 0.340749 Y\n0.829625 0.749999 0.659252 Y\n0.926719 0.250000 0.853441 Te\n0.073279 0.749999 0.146559 Te\n0.573354 0.250000 0.146708 Te\n0.426645 0.749999 0.853292 Te\n0.294025 0.250000 0.588052 Te\n0.705974 0.749999 0.411948 Te\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.032679507274538624,
"volume": 244.80173255956612,
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"formula_full": "Y2 Te6",
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"spacegroup": 63
},
{
"id": "jvasp-12181",
"created_at": "2022-09-04T14:36:54.159751Z",
"updated_at": "2022-09-04T14:36:54.159786Z",
"structure_string": "As8 Se12\n1.0\n4.265343 0.000000 -0.035923\n0.000000 10.012198 0.000000\n-0.001951 0.000000 12.304335\nAs Se\n8 12\ndirect\n0.100408 0.805087 0.737444 As\n0.399592 0.305087 0.762557 As\n0.899591 0.194913 0.262557 As\n0.600408 0.694913 0.237444 As\n0.609856 0.673823 0.512400 As\n0.890143 0.173823 0.987601 As\n0.390143 0.326177 0.487600 As\n0.109857 0.826177 0.012400 As\n0.056124 0.202685 0.620115 Se\n0.443876 0.702685 0.879886 Se\n0.474896 0.911595 0.155355 Se\n0.025104 0.411595 0.344646 Se\n0.525103 0.088406 0.844646 Se\n0.027724 0.383894 0.901434 Se\n0.972275 0.616106 0.098566 Se\n0.527724 0.116106 0.401434 Se\n0.556123 0.297315 0.120115 Se\n0.472276 0.883894 0.598566 Se\n0.974896 0.588406 0.655355 Se\n0.943876 0.797315 0.379886 Se\n",
"nsites": 20,
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"elements": [
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"density": 4.88841826537075,
"density_atomic": 0.03806177506029,
"volume": 525.4615678937706,
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"formula_full": "As8 Se12",
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"spacegroup": 14
},
{
"id": "jvasp-121802",
"created_at": "2022-09-04T14:38:55.583076Z",
"updated_at": "2022-09-04T14:38:55.583104Z",
"structure_string": "Sb2 Pb2 F14\n1.0\n4.628096 -0.007450 -0.986834\n-0.526135 7.133059 -2.087868\n0.005039 -0.037733 7.659213\nSb Pb F\n2 2 14\ndirect\n0.351827 0.182919 0.282969 Sb\n0.648176 0.817082 0.717031 Sb\n0.830658 0.647424 0.203933 Pb\n0.169344 0.352577 0.796067 Pb\n0.791831 0.582476 0.599076 F\n0.208171 0.417525 0.400925 F\n0.344569 0.684997 0.774052 F\n0.655433 0.315004 0.225949 F\n0.413166 0.800952 0.475175 F\n0.586836 0.199048 0.524825 F\n0.484524 0.945810 0.168735 F\n0.112238 0.185232 0.046552 F\n0.951585 0.947282 0.659109 F\n0.048418 0.052718 0.340891 F\n0.281533 0.565222 0.093002 F\n0.718469 0.434779 0.906998 F\n0.515478 0.054190 0.831265 F\n0.887764 0.814769 0.953448 F\n",
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"density_atomic": 0.07129532922652185,
"volume": 252.47095700771382,
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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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"formula_full": "Ca4 Fe2 Cu2 S2 O6",
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},
{
"id": "jvasp-12180",
"created_at": "2022-09-04T14:38:32.399192Z",
"updated_at": "2022-09-04T14:38:32.399221Z",
"structure_string": "Ta2 Ni2 Te10\n1.0\n3.717606 0.000000 0.000000\n-1.858803 6.727965 0.000000\n0.000000 0.000000 15.283072\nTa Ni Te\n2 2 10\ndirect\n0.511206 0.022412 0.250000 Ta\n0.488796 0.977587 0.750000 Ta\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.394817 0.789631 0.574343 Te\n0.100705 0.201410 0.645110 Te\n0.605185 0.210368 0.425657 Te\n0.605185 0.210368 0.074343 Te\n0.394817 0.789631 0.925657 Te\n0.170722 0.341441 0.250000 Te\n0.899296 0.798589 0.145110 Te\n0.829280 0.658558 0.750000 Te\n0.100705 0.201410 0.854890 Te\n0.899296 0.798589 0.354890 Te\n",
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"formula_full": "Ta2 Ni2 Te10",
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"spacegroup": 63
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{
"id": "jvasp-121799",
"created_at": "2022-09-04T14:38:55.567848Z",
"updated_at": "2022-09-04T14:38:55.567877Z",
"structure_string": "Ti6 H6 Au2\n1.0\n5.288407 -0.000000 0.000000\n0.000000 5.288407 0.000000\n0.000000 -0.000000 5.288407\nTi H Au\n6 6 2\ndirect\n-0.000000 0.500000 0.750000 Ti\n0.500000 0.250000 -0.000000 Ti\n0.750000 0.000000 0.500000 Ti\n-0.000000 0.500000 0.250000 Ti\n0.500000 0.750000 -0.000000 Ti\n0.250000 0.000000 0.500000 Ti\n0.500000 0.000000 0.750000 H\n-0.000000 0.250000 0.500000 H\n0.750000 0.500000 -0.000000 H\n0.500000 0.000000 0.250000 H\n-0.000000 0.750000 0.500000 H\n0.250000 0.500000 -0.000000 H\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
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"spacegroup": 223
}
]
}