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{
"id": "jvasp-98307",
"created_at": "2022-09-04T14:36:16.729850Z",
"updated_at": "2022-09-04T14:36:16.729872Z",
"structure_string": "Te4 P4 Cl36\n1.0\n10.528089 -0.072478 -5.688156\n-6.881076 9.784162 -0.349264\n-0.136025 0.072478 11.965670\nTe P Cl\n4 4 36\ndirect\n0.095415 0.248545 0.346870 Te\n0.543782 0.827443 0.216339 Te\n0.901675 0.748545 0.653130 Te\n0.611104 0.327443 0.783661 Te\n0.507146 0.794510 0.732167 P\n0.062343 0.294510 0.787364 P\n0.062343 0.774979 0.267833 P\n0.507146 0.274979 0.212636 P\n0.093799 0.949767 0.644032 Cl\n0.514853 0.259699 0.378530 Cl\n0.687077 0.955057 0.897694 Cl\n0.271166 0.644535 0.126632 Cl\n0.911539 0.901618 0.815132 Cl\n0.057364 0.455057 0.767980 Cl\n0.911539 0.596407 0.509920 Cl\n0.687077 0.289383 0.232020 Cl\n0.301737 0.225207 0.576530 Cl\n0.513629 0.438829 0.182248 Cl\n0.058668 0.612390 0.301512 Cl\n0.881170 0.136323 0.621470 Cl\n0.256581 0.938829 0.425200 Cl\n0.529350 0.976176 0.357038 Cl\n0.895032 0.248892 0.146140 Cl\n0.086486 0.401618 0.490080 Cl\n0.305735 0.449767 0.355968 Cl\n0.529350 0.672312 0.053174 Cl\n0.858312 0.016641 0.341671 Cl\n0.619139 0.172313 0.642962 Cl\n0.489848 0.939358 0.050490 Cl\n0.102752 0.748892 0.853860 Cl\n0.310879 0.112390 0.053722 Cl\n0.619139 0.476176 0.946826 Cl\n0.513629 0.831380 0.574800 Cl\n0.881170 0.759699 0.244847 Cl\n0.517904 0.144535 0.873369 Cl\n0.674970 0.516641 0.658329 Cl\n0.514853 0.636323 0.755153 Cl\n0.310879 0.757156 0.698489 Cl\n0.256581 0.331381 0.817752 Cl\n0.648677 0.725207 0.423470 Cl\n0.888868 0.439358 0.949509 Cl\n0.086486 0.096407 0.184868 Cl\n0.058669 0.257157 0.946278 Cl\n0.057363 0.789383 0.102307 Cl\n",
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{
"id": "jvasp-78883",
"created_at": "2022-09-04T14:36:43.878936Z",
"updated_at": "2022-09-04T14:36:43.878952Z",
"structure_string": "Li1 Mg1 Sb1\n1.0\n4.056828 -0.000000 2.342211\n1.352276 3.824814 2.342211\n-0.000000 -0.000000 4.684421\nLi Mg Sb\n1 1 1\ndirect\n0.500001 0.499999 0.499999 Li\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 3,
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"Mg",
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],
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"volume": 72.68634558435767,
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"formula_full": "Li1 Mg1 Sb1",
"formula_reduced": "LiMgSb",
"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-107060",
"created_at": "2022-09-04T14:36:50.649253Z",
"updated_at": "2022-09-04T14:36:50.649269Z",
"structure_string": "In2 Cu2 Se2 S2\n1.0\n5.226074 0.010512 -4.703961\n-1.015624 5.116680 -4.714584\n-0.020022 -0.010512 7.031266\nIn Cu Se S\n2 2 2 2\ndirect\n0.376936 0.626935 0.750001 In\n0.123065 0.873065 0.250001 In\n0.890289 0.140289 0.750000 Cu\n0.609711 0.359711 0.250000 Cu\n0.539214 0.750000 0.289215 Se\n0.960786 0.250000 0.210786 Se\n0.250000 0.023674 0.773674 S\n0.750000 0.476326 0.726327 S\n",
"nsites": 8,
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"elements": [
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"Se",
"S"
],
"chemical_system": "Cu-In-S-Se",
"density": 5.131196299297448,
"density_atomic": 0.04271176360157294,
"volume": 187.30202935720936,
"volume_molar": 14.09948981778459,
"formula_full": "In2 Cu2 Se2 S2",
"formula_reduced": "InCuSeS",
"formula_anonymous": "ABCD",
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"spacegroup": 24
},
{
"id": "jvasp-13960",
"created_at": "2022-09-04T14:36:05.836070Z",
"updated_at": "2022-09-04T14:36:05.836098Z",
"structure_string": "Sr1 Cu1 O2\n1.0\n3.946240 0.000000 0.000000\n0.000000 3.946240 -0.000000\n0.000000 -0.000000 3.451033\nSr Cu O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 4,
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"elements": [
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],
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"volume": 53.74228168759213,
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"formula_full": "Sr1 Cu1 O2",
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"formula_anonymous": "ABC2",
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{
"id": "jvasp-50312",
"created_at": "2022-09-04T14:37:12.110033Z",
"updated_at": "2022-09-04T14:37:12.110057Z",
"structure_string": "Li8 O4\n1.0\n3.099690 -0.000000 0.000000\n0.000000 5.067486 0.000000\n0.000000 0.000000 5.836522\nLi O\n8 4\ndirect\n0.750000 0.990246 0.157829 Li\n0.750000 0.859524 0.580417 Li\n0.250000 0.640478 0.080418 Li\n0.250000 0.509755 0.657829 Li\n0.750000 0.490246 0.342171 Li\n0.750000 0.359523 0.919582 Li\n0.250000 0.140477 0.419582 Li\n0.250000 0.009754 0.842171 Li\n0.250000 0.753333 0.401017 O\n0.750000 0.746668 0.901017 O\n0.250000 0.253332 0.098983 O\n0.750000 0.246668 0.598983 O\n",
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"formula_full": "Li8 O4",
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{
"id": "jvasp-74415",
"created_at": "2022-09-04T14:36:08.476084Z",
"updated_at": "2022-09-04T14:36:08.476121Z",
"structure_string": "Sr1 Be1 Pb2\n1.0\n4.835622 -0.000000 0.000000\n-0.000000 4.835622 -0.000000\n0.000000 0.000000 4.644165\nSr Be Pb\n1 1 2\ndirect\n0.500000 0.500000 0.499999 Sr\n0.000000 0.000000 0.499999 Be\n0.500000 0.000000 0.000000 Pb\n0.000000 0.500000 0.000000 Pb\n",
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],
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"density_atomic": 0.03683389626295317,
"volume": 108.59562538387023,
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"formula_full": "Sr1 Be1 Pb2",
"formula_reduced": "SrBePb2",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-20061",
"created_at": "2022-09-04T14:35:42.164244Z",
"updated_at": "2022-09-04T14:35:42.164271Z",
"structure_string": "Nd1 Cd1\n1.0\n3.834172 0.000000 0.000000\n0.000000 3.834172 0.000000\n-0.000000 -0.000000 3.834172\nNd Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Cd\n",
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"density": 7.56102490491141,
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},
{
"id": "jvasp-78777",
"created_at": "2022-09-04T14:36:36.438548Z",
"updated_at": "2022-09-04T14:36:36.438577Z",
"structure_string": "Nd1 Cd1\n1.0\n3.834171 -0.000000 -0.000000\n-0.000000 3.834171 0.000000\n0.000000 -0.000000 3.834171\nNd Cd\n1 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Cd\n",
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},
{
"id": "jvasp-26735",
"created_at": "2022-09-04T14:38:29.080775Z",
"updated_at": "2022-09-04T14:38:29.080796Z",
"structure_string": "Al2 S2 Cl14\n1.0\n0.000000 6.577717 -0.111652\n6.256506 0.000000 0.000000\n0.000000 -2.806451 -11.883786\nAl S Cl\n2 2 14\ndirect\n0.540727 0.495698 0.145811 Al\n0.540727 0.504303 0.645811 Al\n0.882893 0.084938 0.305726 S\n0.882893 0.915062 0.805726 S\n0.815606 0.879244 0.421703 Cl\n0.517631 0.623673 0.809006 Cl\n0.852693 0.575638 0.623373 Cl\n0.502462 0.838273 0.136314 Cl\n0.852693 0.424362 0.123373 Cl\n0.502462 0.161728 0.636314 Cl\n0.106791 0.926392 0.245483 Cl\n0.517631 0.376328 0.309006 Cl\n0.057856 0.305321 0.405952 Cl\n0.315045 0.336795 0.018734 Cl\n0.815606 0.120757 0.921703 Cl\n0.057856 0.694679 0.905952 Cl\n0.315045 0.663206 0.518734 Cl\n0.106792 0.073609 0.745484 Cl\n",
"nsites": 18,
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"formula_full": "Al2 S2 Cl14",
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{
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"created_at": "2022-09-04T14:36:58.205327Z",
"updated_at": "2022-09-04T14:36:58.205350Z",
"structure_string": "Hg2 Ge1 Se4\n1.0\n5.279945 0.000000 -2.377878\n-1.070902 5.170202 -2.377877\n-0.013696 -0.016824 7.020440\nHg Ge Se\n2 1 4\ndirect\n0.500000 0.500000 -0.000001 Hg\n0.250000 0.750000 0.500000 Hg\n0.749999 0.250000 0.499999 Ge\n0.071593 0.647322 0.766487 Se\n0.880834 0.928407 0.233512 Se\n0.694893 0.119166 0.766487 Se\n0.352678 0.305106 0.233512 Se\n",
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"volume": 191.22420599000438,
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"formula_full": "Hg2 Ge1 Se4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 82
},
{
"id": "jvasp-38416",
"created_at": "2022-09-04T14:38:06.583782Z",
"updated_at": "2022-09-04T14:38:06.583808Z",
"structure_string": "Li2 Tm1 Tl1\n1.0\n0.000000 3.365006 3.365006\n3.365006 0.000000 3.365006\n3.365006 3.365006 -0.000000\nLi Tm Tl\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.750002 0.750002 0.750002 Tm\n0.250000 0.250000 0.250000 Tl\n",
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"formula_full": "Li2 Tm1 Tl1",
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{
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"created_at": "2022-09-04T14:37:55.964261Z",
"updated_at": "2022-09-04T14:37:55.964279Z",
"structure_string": "Zn1 Cu2 Sn1 Se4\n1.0\n5.245259 -0.000000 -2.352133\n-1.054768 5.138113 -2.352133\n0.006806 0.008344 7.039708\nZn Cu Sn Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.749999 0.500000 Cu\n0.750000 0.249999 0.500001 Cu\n0.500000 0.500000 0.000000 Sn\n0.625002 0.625000 0.730098 Se\n0.374998 0.894903 0.269902 Se\n0.894904 0.374998 0.269903 Se\n0.105097 0.105096 0.730098 Se\n",
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