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{
"id": "jvasp-106296",
"created_at": "2022-09-04T14:37:47.987724Z",
"updated_at": "2022-09-04T14:37:47.987756Z",
"structure_string": "Zn2 Ga1 Ag1 Se4\n1.0\n5.320239 -0.011771 -4.575674\n-1.127997 5.199299 -4.575674\n0.009513 0.011771 7.017238\nZn Ga Ag Se\n2 1 1 4\ndirect\n0.249999 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ag\n0.892481 0.364958 0.000001 Se\n0.364957 0.892481 0.000001 Se\n0.635042 0.635042 0.527524 Se\n0.107519 0.107519 0.472477 Se\n",
"nsites": 8,
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"formula_full": "Zn2 Ga1 Ag1 Se4",
"formula_reduced": "Zn2GaAgSe4",
"formula_anonymous": "ABC2D4",
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{
"id": "jvasp-102982",
"created_at": "2022-09-04T14:36:57.819855Z",
"updated_at": "2022-09-04T14:36:57.819886Z",
"structure_string": "Sm2 Ga1 Ag1\n1.0\n4.491155 -0.000000 2.592969\n1.497052 4.234302 2.592969\n-0.000000 -0.000000 5.185939\nSm Ga Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750001 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n",
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"elements": [
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"volume": 98.62051759012614,
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"formula_full": "Sm2 Ga1 Ag1",
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{
"id": "jvasp-110587",
"created_at": "2022-09-04T14:38:38.147157Z",
"updated_at": "2022-09-04T14:38:38.147166Z",
"structure_string": "Ga2 Ag2 Se2 S2\n1.0\n5.330151 -0.011364 2.519372\n-1.207346 5.191624 2.519372\n-0.009021 -0.011335 6.773984\nGa Ag Se S\n2 2 2 2\ndirect\n0.249145 0.492921 0.501402 Ga\n0.492921 0.249146 0.001402 Ga\n0.735316 0.032876 0.498131 Ag\n0.032875 0.735315 -0.001868 Ag\n0.870663 0.605528 0.742395 Se\n0.605528 0.870663 0.242396 Se\n0.362605 0.160944 0.758070 S\n0.160944 0.362605 0.258071 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ag-Ga-S-Se",
"density": 5.1076601382007025,
"density_atomic": 0.04262969066478645,
"volume": 187.6626331377128,
"volume_molar": 14.126634901844335,
"formula_full": "Ga2 Ag2 Se2 S2",
"formula_reduced": "GaAgSeS",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.5226282379166667,
"spacegroup": 9
},
{
"id": "jvasp-107760",
"created_at": "2022-09-04T14:35:43.542821Z",
"updated_at": "2022-09-04T14:35:43.542850Z",
"structure_string": "Ga2 Ag2 Se2 S2\n1.0\n5.379793 0.020761 -4.232836\n-1.230530 5.114258 -4.380601\n0.043268 -0.020761 6.845232\nGa Ag Se S\n2 2 2 2\ndirect\n0.126631 0.376631 0.750000 Ga\n0.373369 0.123369 0.250000 Ga\n0.644623 0.894624 0.750000 Ag\n0.855376 0.605377 0.249999 Ag\n0.250000 0.018786 0.768786 Se\n0.750000 0.481214 0.731213 Se\n0.456041 0.750000 0.206041 S\n0.043959 0.250000 0.293959 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"S"
],
"chemical_system": "Ag-Ga-S-Se",
"density": 5.075613498270203,
"density_atomic": 0.042362222135143006,
"volume": 188.84750602738876,
"volume_molar": 14.215828293398545,
"formula_full": "Ga2 Ag2 Se2 S2",
"formula_reduced": "GaAgSeS",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.5196532379166666,
"spacegroup": 24
},
{
"id": "jvasp-109748",
"created_at": "2022-09-04T14:38:09.701092Z",
"updated_at": "2022-09-04T14:38:09.701120Z",
"structure_string": "Ga2 Ag2 Se3 S1\n1.0\n6.250855 -0.050212 2.939868\n3.357866 5.272613 2.939868\n0.029251 0.015898 5.896301\nGa Ag Se S\n2 2 3 1\ndirect\n0.753200 0.498214 0.625938 Ga\n0.501786 0.246801 0.374062 Ga\n0.233085 0.989248 0.194370 Ag\n0.010752 0.766915 0.805630 Ag\n0.860366 0.139635 -0.000000 Se\n0.596326 0.879677 0.741135 Se\n0.120324 0.403675 0.258865 Se\n0.434167 0.565834 0.500000 S\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.3220836318955485,
"density_atomic": 0.041081787825809825,
"volume": 194.73349197753177,
"volume_molar": 14.658906242187838,
"formula_full": "Ga2 Ag2 Se3 S1",
"formula_reduced": "Ga2Ag2Se3S",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 0.61810740875,
"spacegroup": 5
},
{
"id": "jvasp-2391",
"created_at": "2022-09-04T14:37:00.550305Z",
"updated_at": "2022-09-04T14:37:00.550332Z",
"structure_string": "Ga2 Ag2 Te4\n1.0\n5.792174 0.000000 -2.676062\n-1.236377 5.658679 -2.676062\n0.002777 0.003450 7.612446\nGa Ag Te\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Ga\n0.499999 0.500000 0.000000 Ga\n0.250000 0.750000 0.500001 Ag\n0.000000 0.000000 0.000000 Ag\n0.390715 0.375000 0.250000 Te\n0.125000 0.609285 0.750001 Te\n0.625000 0.140715 0.750001 Te\n0.859284 0.875000 0.250000 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Ag",
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],
"chemical_system": "Ag-Ga-Te",
"density": 5.7582501211143935,
"density_atomic": 0.032049628340522225,
"volume": 249.6128789701168,
"volume_molar": 18.79004865833609,
"formula_full": "Ga2 Ag2 Te4",
"formula_reduced": "GaAgTe2",
"formula_anonymous": "ABC2",
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"spacegroup": 122
},
{
"id": "jvasp-72481",
"created_at": "2022-09-04T14:36:37.839719Z",
"updated_at": "2022-09-04T14:36:37.839748Z",
"structure_string": "Ga4 Ag4 Te8\n1.0\n6.380823 0.000000 0.000000\n0.000000 6.380823 0.000000\n0.000000 0.000000 12.263673\nGa Ag Te\n4 4 8\ndirect\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.500000 0.750000 Ga\n0.500000 0.000000 0.250000 Ga\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.500000 0.250000 Ag\n0.500000 0.000000 0.750000 Ag\n0.265720 0.250000 0.125000 Te\n0.765720 0.750000 0.625000 Te\n0.250000 0.734279 0.875000 Te\n0.750000 0.234280 0.375000 Te\n0.734279 0.750000 0.125000 Te\n0.234280 0.250000 0.625000 Te\n0.750000 0.265720 0.875000 Te\n0.250000 0.765720 0.375000 Te\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Ag-Ga-Te",
"density": 5.757229645486568,
"density_atomic": 0.032043948513506296,
"volume": 499.3142462844775,
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"formula_full": "Ga4 Ag4 Te8",
"formula_reduced": "GaAgTe2",
"formula_anonymous": "ABC2",
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"spacegroup": 122
},
{
"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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],
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"formula_full": "Ga1 Ag1 Te2",
"formula_reduced": "GaAgTe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.2252387795833334,
"spacegroup": 115
},
{
"id": "jvasp-77301",
"created_at": "2022-09-04T14:38:04.367731Z",
"updated_at": "2022-09-04T14:38:04.367748Z",
"structure_string": "Y1 Ga1 Ag2\n1.0\n-9.819102 -0.000058 -5.669157\n-3.467234 -0.023361 -5.332789\n-4.417791 -2.711945 -3.686372\nY Ga Ag\n1 1 2\ndirect\n0.500000 0.000001 0.000000 Y\n0.000000 0.000000 0.000000 Ga\n0.772650 0.000002 0.000002 Ag\n0.227349 -0.000001 -0.000001 Ag\n",
"nsites": 4,
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"formula_full": "Y1 Ga1 Ag2",
"formula_reduced": "YGaAg2",
"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-106320",
"created_at": "2022-09-04T14:38:15.386889Z",
"updated_at": "2022-09-04T14:38:15.386916Z",
"structure_string": "Y2 Ga2 Ag2\n1.0\n4.499852 0.014444 3.522594\n2.212493 3.918385 3.522594\n-0.013634 -0.007988 7.175059\nY Ga Ag\n2 2 2\ndirect\n0.533641 0.533641 0.710171 Y\n0.466359 0.466359 0.289828 Y\n0.841588 0.841589 0.118732 Ga\n0.158412 0.158411 0.881267 Ga\n0.173146 0.173146 0.280820 Ag\n0.826854 0.826854 0.719179 Ag\n",
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"volume": 126.5342974689768,
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"formula_full": "Y2 Ga2 Ag2",
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"formula_anonymous": "ABC",
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"spacegroup": 12
},
{
"id": "jvasp-99393",
"created_at": "2022-09-04T14:36:32.751693Z",
"updated_at": "2022-09-04T14:36:32.751726Z",
"structure_string": "Y2 Ga1 Ag1\n1.0\n4.411553 -0.000000 2.547012\n1.470518 4.159252 2.547012\n-0.000000 -0.000000 5.094023\nY Ga Ag\n2 1 1\ndirect\n0.750000 0.750000 0.749999 Y\n0.250000 0.250000 0.250000 Y\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n",
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"formula_full": "Y2 Ga1 Ag1",
"formula_reduced": "Y2GaAg",
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"spacegroup": 225
},
{
"id": "jvasp-100708",
"created_at": "2022-09-04T14:36:42.148602Z",
"updated_at": "2022-09-04T14:36:42.148627Z",
"structure_string": "Ag1 Ge3\n1.0\n3.813608 -0.258688 -3.363198\n-0.947017 3.703199 -3.363198\n0.215285 0.258688 5.080193\nAg Ge\n1 3\ndirect\n0.000000 0.000000 0.000000 Ag\n0.750000 0.250000 0.499999 Ge\n0.249999 0.750000 0.499999 Ge\n0.500000 0.500000 -0.000001 Ge\n",
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"volume": 77.51114354282889,
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"formula_full": "Ag1 Ge3",
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"spacegroup": 139
}
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}