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{
"id": "jvasp-108624",
"created_at": "2022-09-04T14:37:55.827612Z",
"updated_at": "2022-09-04T14:37:55.827646Z",
"structure_string": "Er1 Mg2 Sc1\n1.0\n4.469806 -0.000000 2.580644\n1.489935 4.214174 2.580644\n-0.000000 -0.000000 5.161287\nEr Mg Sc\n1 2 1\ndirect\n0.500001 0.500000 0.499999 Er\n0.250001 0.250000 0.250000 Mg\n0.750002 0.749999 0.749999 Mg\n0.000000 0.000000 0.000000 Sc\n",
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{
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"structure_string": "Ga2 Fe1 Se4\n1.0\n5.478438 0.000000 0.000000\n0.000000 5.478438 -0.000000\n0.000000 0.000000 5.668769\nGa Fe Se\n2 1 4\ndirect\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Fe\n0.737454 0.737454 0.233322 Se\n0.262547 0.262547 0.233322 Se\n0.262547 0.737454 0.766679 Se\n0.737454 0.262547 0.766679 Se\n",
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"formula_full": "Ga2 Fe1 Se4",
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{
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"structure_string": "Na4 Li4 Te4\n1.0\n4.572198 0.000000 0.000000\n0.000000 7.677893 0.000000\n0.000000 0.000000 8.308570\nNa Li Te\n4 4 4\ndirect\n0.750000 0.484718 0.684298 Na\n0.250000 0.015282 0.184298 Na\n0.750000 0.984717 0.815702 Na\n0.250000 0.515282 0.315702 Na\n0.250000 0.642526 0.928876 Li\n0.250000 0.142527 0.571124 Li\n0.750000 0.357473 0.071124 Li\n0.750000 0.857473 0.428876 Li\n0.250000 0.774558 0.608270 Te\n0.250000 0.274558 0.891730 Te\n0.750000 0.725442 0.108270 Te\n0.750000 0.225442 0.391730 Te\n",
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"volume": 291.6710787951074,
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"formula_full": "Na4 Li4 Te4",
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"formula_anonymous": "ABC",
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{
"id": "jvasp-39524",
"created_at": "2022-09-04T14:37:42.707930Z",
"updated_at": "2022-09-04T14:37:42.707960Z",
"structure_string": "Fe4 Sb12\n1.0\n-4.598236 -4.598236 4.598236\n-4.598236 4.598236 -4.598236\n4.598236 -4.598236 -4.598236\nFe Sb\n4 12\ndirect\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.669400 0.840615 0.510013 Sb\n0.840615 0.510013 0.669400 Sb\n0.510013 0.669400 0.840615 Sb\n0.669400 0.159386 0.828787 Sb\n0.840615 0.171214 0.330601 Sb\n0.159386 0.828787 0.669400 Sb\n0.171214 0.330601 0.840615 Sb\n0.159386 0.489988 0.330601 Sb\n0.330601 0.159386 0.489988 Sb\n0.489988 0.330601 0.159386 Sb\n0.330601 0.840615 0.171214 Sb\n0.828787 0.669400 0.159386 Sb\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Fe-Sb",
"density": 7.192607304184772,
"density_atomic": 0.04114207765596774,
"volume": 388.89625686366304,
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"formula_full": "Fe4 Sb12",
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{
"id": "jvasp-79359",
"created_at": "2022-09-04T14:36:50.759210Z",
"updated_at": "2022-09-04T14:36:50.759236Z",
"structure_string": "Zn1 Hg3\n1.0\n4.598264 0.000000 0.000000\n-0.000000 4.598263 -0.000000\n-0.000000 -0.000000 4.598264\nZn Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.499998 0.499998 Hg\n0.499998 0.999998 0.499998 Hg\n0.499998 0.499999 -0.000000 Hg\n",
"nsites": 4,
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"elements": [
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{
"id": "jvasp-41724",
"created_at": "2022-09-04T14:37:32.539649Z",
"updated_at": "2022-09-04T14:37:32.539674Z",
"structure_string": "Ac1 Zn1 Au2\n1.0\n0.000000 3.649681 3.649681\n3.649681 0.000000 3.649681\n3.649681 3.649681 0.000000\nAc Zn Au\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Ac\n0.750000 0.750000 0.750000 Zn\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n",
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"volume": 97.228752963501,
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{
"id": "jvasp-29248",
"created_at": "2022-09-04T14:38:12.759651Z",
"updated_at": "2022-09-04T14:38:12.759674Z",
"structure_string": "Hg8 P12 Br4\n1.0\n7.977403 0.000000 0.000000\n-0.000000 8.123475 0.000000\n0.000000 0.000000 9.002102\nHg P Br\n8 12 4\ndirect\n0.601504 0.714055 0.172136 Hg\n0.398495 0.214054 0.327864 Hg\n0.898495 0.285946 0.172136 Hg\n0.398495 0.285946 0.827864 Hg\n0.101505 0.714055 0.827864 Hg\n0.601504 0.785946 0.672136 Hg\n0.898495 0.214054 0.672136 Hg\n0.101505 0.785946 0.327864 Hg\n0.750000 0.500000 0.321816 P\n0.078399 0.113482 0.011869 P\n0.250000 0.500000 0.678183 P\n0.250000 0.000000 0.178184 P\n0.078399 0.386518 0.511869 P\n0.421601 0.613482 0.511869 P\n0.921600 0.886519 0.988131 P\n0.421601 0.886519 0.011869 P\n0.921600 0.613482 0.488131 P\n0.578399 0.386518 0.488131 P\n0.750000 0.000000 0.821816 P\n0.578399 0.113482 0.988131 P\n0.250000 0.500000 0.112093 Br\n0.750000 0.500000 0.887907 Br\n0.750000 0.000000 0.387907 Br\n0.250000 0.000000 0.612093 Br\n",
"nsites": 24,
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"elements": [
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"density": 6.535482719954607,
"density_atomic": 0.041139966318409944,
"volume": 583.374323018347,
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"formula_full": "Hg8 P12 Br4",
"formula_reduced": "Hg2P3Br",
"formula_anonymous": "AB2C3",
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"spacegroup": 60
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{
"id": "jvasp-58925",
"created_at": "2022-09-04T14:37:10.936603Z",
"updated_at": "2022-09-04T14:37:10.936611Z",
"structure_string": "Hg8 P12 Br4\n1.0\n7.977397 -0.000000 0.000000\n-0.000000 8.123132 0.000000\n0.000000 0.000000 9.002573\nHg P Br\n8 12 4\ndirect\n0.898537 0.214023 0.672136 Hg\n0.601463 0.785977 0.672136 Hg\n0.101463 0.714022 0.827864 Hg\n0.398537 0.285977 0.827864 Hg\n0.898537 0.285977 0.172136 Hg\n0.398537 0.214023 0.327864 Hg\n0.101463 0.785977 0.327864 Hg\n0.601463 0.714022 0.172136 Hg\n0.578400 0.113491 0.988135 P\n0.750000 0.500000 0.321831 P\n0.750000 0.000000 0.821831 P\n0.250000 0.500000 0.678169 P\n0.250000 0.000000 0.178169 P\n0.078400 0.386509 0.511864 P\n0.421601 0.886509 0.011865 P\n0.921601 0.886509 0.988135 P\n0.921601 0.613491 0.488135 P\n0.578400 0.386509 0.488135 P\n0.078400 0.113491 0.011865 P\n0.421601 0.613491 0.511864 P\n0.750000 0.000000 0.387928 Br\n0.250000 0.500000 0.112071 Br\n0.750000 0.500000 0.887928 Br\n0.250000 0.000000 0.612071 Br\n",
"nsites": 24,
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"elements": [
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"density": 6.535421656486734,
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"formula_full": "Hg8 P12 Br4",
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{
"id": "jvasp-119102",
"created_at": "2022-09-04T14:38:50.991242Z",
"updated_at": "2022-09-04T14:38:50.991270Z",
"structure_string": "Ga5 Cu1 Se8\n1.0\n5.507931 -0.000000 0.000000\n0.000000 5.507931 0.000000\n-0.000000 -0.000000 11.217505\nGa Cu Se\n5 1 8\ndirect\n-0.000000 0.500000 0.255433 Ga\n0.500000 0.000000 0.744567 Ga\n-0.000000 0.500000 0.744567 Ga\n0.500000 0.000000 0.255433 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Cu\n0.269756 0.269756 0.114750 Se\n0.730244 0.730244 0.114750 Se\n0.269756 0.730244 0.885250 Se\n0.730244 0.269756 0.885250 Se\n0.235657 0.235657 0.615975 Se\n0.764343 0.764343 0.615975 Se\n0.235657 0.764343 0.384025 Se\n0.764343 0.235657 0.384025 Se\n",
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],
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"density": 5.093428272837436,
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"volume": 340.308858193306,
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"formula_full": "Ga5 Cu1 Se8",
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{
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"created_at": "2022-09-04T14:36:20.363178Z",
"updated_at": "2022-09-04T14:36:20.363200Z",
"structure_string": "Np1 Se1\n1.0\n3.547817 -0.000000 2.048334\n1.182606 3.344914 2.048334\n0.000000 0.000000 4.096667\nNp Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Np\n0.500001 0.499999 0.499999 Se\n",
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"volume": 48.61573209943093,
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"formula_full": "Np1 Se1",
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{
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"created_at": "2022-09-04T14:37:41.427017Z",
"updated_at": "2022-09-04T14:37:41.427038Z",
"structure_string": "Li2 Ac1 In1\n1.0\n-0.001298 3.649107 3.649107\n3.649107 -0.001298 3.649107\n3.649107 3.649107 -0.001298\nLi Ac In\n2 1 1\ndirect\n0.500074 0.500074 0.500074 Li\n-0.000073 -0.000073 -0.000073 Li\n0.250000 0.250000 0.250000 Ac\n0.750000 0.750000 0.750000 In\n",
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"formula_full": "Li2 Ac1 In1",
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{
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"structure_string": "Nd4 Si4\n1.0\n3.959994 0.000000 0.000000\n-0.000000 5.933520 0.000000\n0.000000 0.000000 8.276506\nNd Si\n4 4\ndirect\n0.250000 0.386346 0.679419 Nd\n0.749999 0.613654 0.320582 Nd\n0.749999 0.886346 0.820582 Nd\n0.250000 0.113654 0.179418 Nd\n0.250000 0.876424 0.535848 Si\n0.749999 0.123576 0.464152 Si\n0.749999 0.376424 0.964153 Si\n0.250000 0.623576 0.035848 Si\n",
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