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{
"id": "jvasp-16900",
"created_at": "2022-09-04T14:37:54.053969Z",
"updated_at": "2022-09-04T14:37:54.053995Z",
"structure_string": "Sr4 Si2\n1.0\n2.699244 -4.675229 0.000000\n2.699244 4.675229 -0.000000\n0.000000 0.000000 7.437674\nSr Si\n4 2\ndirect\n0.666666 0.333332 0.250000 Sr\n0.333332 0.666666 0.750000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.333332 0.666666 0.250000 Si\n0.666666 0.333332 0.750000 Si\n",
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{
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"structure_string": "Sr4 Si2\n1.0\n2.699244 -4.675229 0.000000\n2.699244 4.675229 0.000000\n0.000000 0.000000 7.437674\nSr Si\n4 2\ndirect\n0.666666 0.333332 0.250000 Sr\n0.333332 0.666666 0.750000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.333332 0.666666 0.250000 Si\n0.666666 0.333332 0.750000 Si\n",
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{
"id": "jvasp-78592",
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{
"id": "jvasp-4666",
"created_at": "2022-09-04T14:38:16.716296Z",
"updated_at": "2022-09-04T14:38:16.716317Z",
"structure_string": "Ga4 Te4\n1.0\n2.061807 -3.571154 0.000000\n2.061807 3.571154 0.000000\n0.000000 0.000000 16.998045\nGa Te\n4 4\ndirect\n0.333334 0.666668 0.177729 Ga\n0.666668 0.333334 0.677729 Ga\n0.666668 0.333334 0.822271 Ga\n0.333334 0.666668 0.322271 Ga\n0.333334 0.666668 0.897381 Te\n0.666668 0.333334 0.397381 Te\n0.666668 0.333334 0.102618 Te\n0.333334 0.666668 0.602618 Te\n",
"nsites": 8,
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"elements": [
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"Te"
],
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"density": 5.236019310368794,
"density_atomic": 0.03195982761261061,
"volume": 250.31424127091927,
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"formula_full": "Ga4 Te4",
"formula_reduced": "GaTe",
"formula_anonymous": "AB",
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"spacegroup": 194
},
{
"id": "jvasp-18643",
"created_at": "2022-09-04T14:36:56.075641Z",
"updated_at": "2022-09-04T14:36:56.075661Z",
"structure_string": "Ca3 Pb1\n1.0\n5.002171 -0.000000 -0.000000\n-0.000000 5.002171 -0.000000\n0.000000 0.000000 5.002171\nCa Pb\n3 1\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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"Pb"
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"density": 4.344074541051629,
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"volume": 125.16289570884742,
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"formula_full": "Ca3 Pb1",
"formula_reduced": "Ca3Pb",
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"spacegroup": 221
},
{
"id": "jvasp-79216",
"created_at": "2022-09-04T14:37:12.884640Z",
"updated_at": "2022-09-04T14:37:12.884662Z",
"structure_string": "Ca3 Pb1\n1.0\n5.002195 0.000000 0.000000\n-0.000000 5.002195 0.000000\n-0.000000 -0.000000 5.002195\nCa Pb\n3 1\ndirect\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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"density": 4.344012014127686,
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"volume": 125.1646972809506,
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"spacegroup": 221
},
{
"id": "jvasp-100399",
"created_at": "2022-09-04T14:36:42.078971Z",
"updated_at": "2022-09-04T14:36:42.078981Z",
"structure_string": "Ga1 Ag1 Te2\n1.0\n4.380813 0.000000 0.000000\n0.000000 4.380813 0.000000\n0.000000 0.000000 6.521970\nGa Ag Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.259043 Te\n0.500000 0.000000 0.740957 Te\n",
"nsites": 4,
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"elements": [
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"Ag",
"Te"
],
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"density": 5.741684065090431,
"density_atomic": 0.03195742395073904,
"volume": 125.16653426652358,
"volume_molar": 18.84426219485921,
"formula_full": "Ga1 Ag1 Te2",
"formula_reduced": "GaAgTe2",
"formula_anonymous": "ABC2",
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"spacegroup": 115
},
{
"id": "jvasp-111203",
"created_at": "2022-09-04T14:38:49.037517Z",
"updated_at": "2022-09-04T14:38:49.037538Z",
"structure_string": "Na2 Tl1 Cu1 Br6\n1.0\n6.599524 0.000000 3.810237\n2.199841 6.222091 3.810237\n-0.000000 -0.000000 7.620474\nNa Tl Cu Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cu\n0.737239 0.262760 0.262761 Br\n0.262760 0.262760 0.737240 Br\n0.262760 0.737240 0.737240 Br\n0.262760 0.737240 0.262761 Br\n0.737239 0.262760 0.737240 Br\n0.737239 0.737240 0.262761 Br\n",
"nsites": 10,
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"elements": [
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"Tl",
"Cu",
"Br"
],
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"density": 4.209917373701954,
"density_atomic": 0.031957223738755654,
"volume": 312.9182960869234,
"volume_molar": 18.8443802541481,
"formula_full": "Na2 Tl1 Cu1 Br6",
"formula_reduced": "Na2TlCuBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-79138",
"created_at": "2022-09-04T14:37:11.582964Z",
"updated_at": "2022-09-04T14:37:11.582985Z",
"structure_string": "Ce1 Y3\n1.0\n-2.504429 2.504429 4.989095\n2.504429 -2.504429 4.989095\n2.504429 2.504429 -4.989095\nCe Y\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.749999 0.250000 0.500000 Y\n0.250000 0.749999 0.500000 Y\n0.500000 0.500000 0.000000 Y\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ce-Y",
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"spacegroup": 139
},
{
"id": "jvasp-120352",
"created_at": "2022-09-04T14:38:51.667672Z",
"updated_at": "2022-09-04T14:38:51.667682Z",
"structure_string": "Na1 Zn1 Se1\n1.0\n5.771364 0.996334 0.000000\n-2.083461 3.554010 0.000000\n0.000000 0.000000 4.156579\nNa Zn Se\n1 1 1\ndirect\n0.325960 -0.003689 0.000000 Na\n0.718670 0.692718 0.000000 Zn\n0.955368 0.310970 0.000000 Se\n",
"nsites": 3,
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"elements": [
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"Zn",
"Se"
],
"chemical_system": "Na-Se-Zn",
"density": 2.9600363898211532,
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"volume": 93.88593176867231,
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"spacegroup": 38
},
{
"id": "jvasp-65692",
"created_at": "2022-09-04T14:36:19.187755Z",
"updated_at": "2022-09-04T14:36:19.187792Z",
"structure_string": "Ba1 Mn1 Br2\n1.0\n4.151949 0.000000 0.000000\n-0.000000 4.151949 0.000000\n-0.000000 -0.000000 7.261870\nBa Mn Br\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.740389 Br\n0.000000 0.000000 0.259611 Br\n",
"nsites": 4,
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"Mn",
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],
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"density": 4.670134444846391,
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"volume": 125.18505675237564,
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"formula_full": "Ba1 Mn1 Br2",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-56453",
"created_at": "2022-09-04T14:37:32.764335Z",
"updated_at": "2022-09-04T14:37:32.764354Z",
"structure_string": "Th2 Br8\n1.0\n6.945472 2.878225 -3.660800\n-1.480133 7.371089 -3.660800\n-1.534783 -2.878224 7.699706\nTh Br\n2 8\ndirect\n0.375000 0.125000 0.250000 Th\n0.625001 0.875001 0.750001 Th\n0.676101 0.538716 0.813440 Br\n0.362661 0.176101 0.637386 Br\n0.323900 0.461285 0.186561 Br\n0.961285 0.274725 0.137385 Br\n0.038716 0.725277 0.862616 Br\n0.774724 0.137340 0.313440 Br\n0.637340 0.823901 0.362616 Br\n0.225277 0.862661 0.686562 Br\n",
"nsites": 10,
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"elements": [
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"formula_full": "Th2 Br8",
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"spacegroup": 88
}
]
}