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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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{
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"structure_string": "La1 Tl1\n1.0\n3.970078 0.000000 -0.000000\n-0.000000 3.970078 -0.000000\n0.000000 0.000000 3.970078\nLa Tl\n1 1\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Tl\n",
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"volume": 62.574461123060914,
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{
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"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",
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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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"volume": 125.16289570884742,
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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,
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"volume": 125.16653426652358,
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"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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"Cu",
"Br"
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"density_atomic": 0.031957223738755654,
"volume": 312.9182960869234,
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"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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"formula_full": "Ce1 Y3",
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},
{
"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",
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],
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"density": 2.9600363898211532,
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"volume": 93.88593176867231,
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},
{
"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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"elements": [
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"density": 4.670134444846391,
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"volume": 125.18505675237564,
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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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"volume": 312.97316866604524,
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"formula_full": "Th2 Br8",
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"spacegroup": 88
}
]
}