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{
"id": "jvasp-34458",
"created_at": "2022-09-04T14:37:16.007207Z",
"updated_at": "2022-09-04T14:37:16.007234Z",
"structure_string": "Cu4 Hg4 S4 Br4\n1.0\n4.099026 0.000000 0.000000\n0.000000 9.466352 -0.000000\n0.000000 -0.000000 10.105669\nCu Hg S Br\n4 4 4 4\ndirect\n0.000000 0.202209 0.075239 Cu\n0.000000 0.202209 0.424761 Cu\n0.000000 0.797790 0.575239 Cu\n0.000000 0.797790 0.924762 Cu\n0.500000 0.775198 0.250000 Hg\n0.500000 0.224801 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.243206 0.990430 S\n0.500000 0.243206 0.509570 S\n0.500000 0.756794 0.009570 S\n0.500000 0.756794 0.490430 S\n0.000000 0.550183 0.750000 Br\n0.000000 0.449817 0.250000 Br\n0.000000 0.976729 0.750000 Br\n0.000000 0.023271 0.250000 Br\n",
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{
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"updated_at": "2022-09-04T14:36:47.507803Z",
"structure_string": "Y6 Sb8 Au6\n1.0\n8.111281 -0.000000 -2.867771\n-4.055640 7.024576 -2.867771\n0.000000 0.000000 8.603313\nY Sb Au\n6 8 6\ndirect\n0.250000 0.625000 0.375000 Y\n0.375000 0.250000 0.625000 Y\n0.125000 0.750000 0.875000 Y\n0.875000 0.125000 0.750000 Y\n0.625000 0.375000 0.250000 Y\n0.750000 0.875001 0.125000 Y\n0.820357 0.500000 0.000000 Sb\n0.179643 0.179643 0.179643 Sb\n0.000000 0.820357 0.500000 Sb\n0.679643 0.679644 0.679643 Sb\n0.500000 0.000000 0.820357 Sb\n0.000000 0.320357 0.500000 Sb\n0.500000 0.000000 0.320357 Sb\n0.320357 0.500000 0.000000 Sb\n0.750000 0.375000 0.625000 Au\n0.375000 0.625000 0.750000 Au\n0.625000 0.750000 0.375000 Au\n0.875000 0.250000 0.125000 Au\n0.250000 0.125000 0.875000 Au\n0.125000 0.875001 0.250000 Au\n",
"nsites": 20,
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"elements": [
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"density": 9.109937705570143,
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"volume": 490.2022337804676,
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"formula_full": "Y6 Sb8 Au6",
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"formula_anonymous": "A3B3C4",
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{
"id": "jvasp-116157",
"created_at": "2022-09-04T14:38:40.656397Z",
"updated_at": "2022-09-04T14:38:40.656423Z",
"structure_string": "Hf1 Cl1\n1.0\n4.302202 0.000000 -0.000000\n-2.151101 3.725816 0.000000\n-0.000000 0.000000 3.058204\nHf Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.333333 0.666667 0.000000 Cl\n",
"nsites": 2,
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"elements": [
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"density_atomic": 0.040799171347771605,
"volume": 49.02060345667381,
"volume_molar": 14.760448707811614,
"formula_full": "Hf1 Cl1",
"formula_reduced": "HfCl",
"formula_anonymous": "AB",
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"spacegroup": 187
},
{
"id": "jvasp-7960",
"created_at": "2022-09-04T14:37:05.197708Z",
"updated_at": "2022-09-04T14:37:05.197727Z",
"structure_string": "Ca2 Mn2 Sn2\n1.0\n4.491769 0.000000 0.000000\n0.000000 4.491769 0.000000\n0.000000 0.000000 7.289030\nCa Mn Sn\n2 2 2\ndirect\n0.500000 0.000000 0.675574 Ca\n0.000000 0.500000 0.324426 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.779875 Sn\n0.500000 0.000000 0.220125 Sn\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.04079873387406174,
"volume": 147.06338727375478,
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"formula_full": "Ca2 Mn2 Sn2",
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},
{
"id": "jvasp-68846",
"created_at": "2022-09-04T14:35:56.270907Z",
"updated_at": "2022-09-04T14:35:56.270934Z",
"structure_string": "Na1 Y2 Be1\n1.0\n-2.190867 2.190867 5.106528\n2.190867 -2.190867 5.106528\n2.190867 2.190867 -5.106528\nNa Y Be\n1 2 1\ndirect\n0.750001 0.250000 0.500001 Na\n0.000000 0.000000 0.000000 Y\n0.250000 0.750001 0.500001 Y\n0.500000 0.500000 0.000000 Be\n",
"nsites": 4,
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"formula_full": "Na1 Y2 Be1",
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{
"id": "jvasp-78742",
"created_at": "2022-09-04T14:36:31.844485Z",
"updated_at": "2022-09-04T14:36:31.844506Z",
"structure_string": "Ca1 Ag1 P1\n1.0\n4.072529 -0.000000 2.351275\n1.357510 3.839617 2.351275\n-0.000000 -0.000000 4.702551\nCa Ag P\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500001 Ag\n0.000000 0.000000 0.000000 P\n",
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"P"
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"volume": 73.53356229603123,
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{
"id": "jvasp-118545",
"created_at": "2022-09-04T14:38:48.573483Z",
"updated_at": "2022-09-04T14:38:48.573500Z",
"structure_string": "In2 I2 O2\n1.0\n3.856285 0.000000 0.000000\n0.000000 4.081301 0.000000\n0.000000 0.000000 9.344604\nIn I O\n2 2 2\ndirect\n0.500001 0.500000 0.893465 In\n0.000000 0.000000 0.106535 In\n0.000000 0.500000 0.661276 I\n0.500001 0.000000 0.338723 I\n0.000000 0.500000 0.028541 O\n0.500001 0.000000 0.971458 O\n",
"nsites": 6,
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"I",
"O"
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"volume": 147.07154357201443,
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"formula_full": "In2 I2 O2",
"formula_reduced": "InIO",
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"spacegroup": 59
},
{
"id": "jvasp-120084",
"created_at": "2022-09-04T14:38:53.513943Z",
"updated_at": "2022-09-04T14:38:53.513978Z",
"structure_string": "In1 Ge1 Cl1\n1.0\n5.253467 -0.000000 0.000000\n-2.626733 4.549636 0.000000\n-0.000000 0.000000 3.076641\nIn Ge Cl\n1 1 1\ndirect\n0.666668 0.333334 0.000000 In\n0.333335 0.666667 0.000000 Ge\n0.000000 0.000000 0.000000 Cl\n",
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"formula_full": "In1 Ge1 Cl1",
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{
"id": "jvasp-17361",
"created_at": "2022-09-04T14:38:31.722280Z",
"updated_at": "2022-09-04T14:38:31.722297Z",
"structure_string": "Nd2 Sb2 Pt2\n1.0\n2.292441 -3.970624 0.000000\n2.292441 3.970624 0.000000\n0.000000 -0.000000 8.078726\nNd Sb Pt\n2 2 2\ndirect\n0.000000 0.000000 0.502792 Nd\n0.000000 0.000000 0.002792 Nd\n0.666667 0.333333 0.765321 Sb\n0.333333 0.666667 0.265321 Sb\n0.333333 0.666667 0.707987 Pt\n0.666667 0.333333 0.207987 Pt\n",
"nsites": 6,
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],
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},
{
"id": "jvasp-38538",
"created_at": "2022-09-04T14:38:00.843209Z",
"updated_at": "2022-09-04T14:38:00.843227Z",
"structure_string": "Li2 Br2\n1.0\n2.062195 -3.571826 0.000000\n2.062195 3.571826 0.000000\n0.000000 -0.000000 6.655743\nLi Br\n2 2\ndirect\n0.333334 0.666668 0.376848 Li\n0.666668 0.333334 0.876848 Li\n0.333334 0.666668 0.998149 Br\n0.666668 0.333334 0.498150 Br\n",
"nsites": 4,
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"elements": [
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{
"id": "jvasp-12000",
"created_at": "2022-09-04T14:37:15.671265Z",
"updated_at": "2022-09-04T14:37:15.671284Z",
"structure_string": "Fe2 Br6\n1.0\n5.538117 0.012291 4.162546\n2.085423 5.130487 4.162547\n0.018219 0.012288 6.928001\nFe Br\n2 6\ndirect\n0.333549 0.333549 0.333549 Fe\n0.666451 0.666452 0.666451 Fe\n0.721610 0.433462 0.076008 Br\n0.076007 0.721611 0.433462 Br\n0.433462 0.076008 0.721610 Br\n0.278390 0.566539 0.923993 Br\n0.923993 0.278390 0.566539 Br\n0.566538 0.923993 0.278391 Br\n",
"nsites": 8,
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"formula_full": "Fe2 Br6",
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},
{
"id": "jvasp-18350",
"created_at": "2022-09-04T14:38:05.588216Z",
"updated_at": "2022-09-04T14:38:05.588248Z",
"structure_string": "Fe2 Br6\n1.0\n5.538117 0.012291 4.162546\n2.085423 5.130487 4.162547\n0.018219 0.012288 6.928001\nFe Br\n2 6\ndirect\n0.333549 0.333549 0.333549 Fe\n0.666451 0.666452 0.666451 Fe\n0.721610 0.433462 0.076008 Br\n0.076007 0.721611 0.433462 Br\n0.433462 0.076008 0.721610 Br\n0.278390 0.566539 0.923993 Br\n0.923993 0.278390 0.566539 Br\n0.566538 0.923993 0.278391 Br\n",
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}
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}