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"structure_string": "In1 Ga1 Ag2 Te4\n1.0\n6.503247 0.000000 0.000000\n0.000000 6.503247 0.000000\n3.251623 3.251623 6.312461\nIn Ga Ag Te\n1 1 2 4\ndirect\n0.500000 0.500000 0.000000 In\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.368592 0.873265 0.739735 Te\n0.891673 0.387001 0.739735 Te\n0.126735 0.108327 0.260265 Te\n0.612999 0.631408 0.260265 Te\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"Ga",
"Ag",
"Te"
],
"chemical_system": "Ag-Ga-In-Te",
"density": 5.664406988492665,
"density_atomic": 0.029966138365501424,
"volume": 266.96799909360413,
"volume_molar": 20.096485861965455,
"formula_full": "In1 Ga1 Ag2 Te4",
"formula_reduced": "InGa(AgTe2)2",
"formula_anonymous": "ABC2D4",
"energy": -28.0019984,
"energy_per_atom": -3.5002498,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.3139984,
"band_gap": 1.0657,
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"is_magnetic": false,
"total_magnetization": 0.0007735,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.962000Z",
"spacegroup": 82
},
{
"id": "mp-865562",
"created_at": "2022-09-04T14:42:15.085619Z",
"structure_string": "Be3 Ru1\n1.0\n-1.589907 1.589907 3.754313\n1.589907 -1.589907 3.754313\n1.589907 1.589907 -3.754313\nBe Ru\n3 1\ndirect\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Ru\n",
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"elements": [
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],
"chemical_system": "Be-Ru",
"density": 5.603850077873621,
"density_atomic": 0.10537220784503615,
"volume": 37.96067370897772,
"volume_molar": 5.715113010497378,
"formula_full": "Be3 Ru1",
"formula_reduced": "Be3Ru",
"formula_anonymous": "AB3",
"energy": -21.83036179,
"energy_per_atom": -5.4575904475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -21.83036179,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0003086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.179000Z",
"spacegroup": 139
},
{
"id": "mp-30499",
"created_at": "2022-09-04T14:42:19.961598Z",
"structure_string": "Th12 Cd14\n1.0\n6.040969 0.000000 0.000000\n0.000000 9.939217 0.000000\n0.000000 0.000000 11.690004\nTh Cd\n12 14\ndirect\n0.000000 0.656527 0.956584 Th\n0.000000 0.343473 0.043416 Th\n0.000000 0.156527 0.543416 Th\n0.000000 0.843473 0.456584 Th\n0.500000 0.832075 0.913990 Th\n0.500000 0.167925 0.086010 Th\n0.500000 0.332075 0.586010 Th\n0.500000 0.667925 0.413990 Th\n0.500000 0.450407 0.873703 Th\n0.500000 0.549593 0.126297 Th\n0.500000 0.950407 0.626297 Th\n0.500000 0.049593 0.373703 Th\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.000000 0.903326 0.752520 Cd\n0.000000 0.096674 0.247480 Cd\n0.000000 0.403326 0.747480 Cd\n0.000000 0.596674 0.252520 Cd\n0.743944 0.154841 0.819209 Cd\n0.743944 0.845159 0.180791 Cd\n0.256056 0.654841 0.680791 Cd\n0.256056 0.345159 0.319209 Cd\n0.256056 0.845159 0.180791 Cd\n0.256056 0.154841 0.819209 Cd\n0.743944 0.345159 0.319209 Cd\n0.743944 0.654841 0.680791 Cd\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Th",
"Cd"
],
"chemical_system": "Cd-Th",
"density": 10.310598669597805,
"density_atomic": 0.037042467505351666,
"volume": 701.8970859930884,
"volume_molar": 16.257396349554625,
"formula_full": "Th12 Cd14",
"formula_reduced": "Th6Cd7",
"formula_anonymous": "A6B7",
"energy": -105.31122681,
"energy_per_atom": -4.050431800384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -105.31122681,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0081545,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.429000Z",
"spacegroup": 55
}
]
}