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{
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{
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"structure_string": "In5 Pt11\n1.0\n4.105977 0.000000 0.000000\n0.000000 5.742247 0.000000\n0.000000 0.496972 11.527492\nIn Pt\n5 11\ndirect\n0.500000 0.746371 0.374483 In\n0.500000 0.724958 0.860774 In\n0.500000 0.275042 0.139226 In\n0.500000 0.253629 0.625517 In\n0.000000 0.000000 0.000000 In\n0.000000 0.000867 0.247893 Pt\n0.000000 0.999133 0.752107 Pt\n0.000000 0.500000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.000000 0.506304 0.252564 Pt\n0.000000 0.493696 0.747436 Pt\n0.500000 0.242369 0.379426 Pt\n0.500000 0.235968 0.882374 Pt\n0.500000 0.764032 0.117626 Pt\n0.500000 0.757631 0.620574 Pt\n0.000000 0.000000 0.500000 Pt\n",
"nsites": 16,
"nelements": 2,
"elements": [
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"Pt"
],
"chemical_system": "In-Pt",
"density": 16.61831648265611,
"density_atomic": 0.05886901528440247,
"volume": 271.7898358364294,
"volume_molar": 10.22972905340169,
"formula_full": "In5 Pt11",
"formula_reduced": "In5Pt11",
"formula_anonymous": "A5B11",
"energy": -86.68300278,
"energy_per_atom": -5.41768767375,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -86.68300278,
"band_gap": 0.0,
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"total_magnetization": 0.0017837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.804000Z",
"spacegroup": 10
},
{
"id": "mp-11952",
"created_at": "2022-09-04T14:39:39.859737Z",
"structure_string": "K3 Hg33\n1.0\n10.378871 0.000000 0.000000\n0.000000 10.378871 0.000000\n0.000000 0.000000 10.378871\nK Hg\n3 33\ndirect\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 K\n0.152828 0.152828 0.847172 Hg\n0.847172 0.152828 0.152828 Hg\n0.847172 0.847172 0.152828 Hg\n0.152828 0.847172 0.847172 Hg\n0.847172 0.152828 0.847172 Hg\n0.847172 0.847172 0.847172 Hg\n0.344988 0.344988 0.000000 Hg\n0.344988 0.000000 0.344988 Hg\n0.344988 0.000000 0.655012 Hg\n0.000000 0.344988 0.655012 Hg\n0.000000 0.344988 0.344988 Hg\n0.655012 0.344988 0.000000 Hg\n0.344988 0.655012 0.000000 Hg\n0.655012 0.000000 0.344988 Hg\n0.000000 0.655012 0.655012 Hg\n0.655012 0.000000 0.655012 Hg\n0.000000 0.655012 0.344988 Hg\n0.655012 0.655012 0.000000 Hg\n0.267537 0.267537 0.500000 Hg\n0.267537 0.500000 0.267537 Hg\n0.267537 0.500000 0.732463 Hg\n0.500000 0.267537 0.732463 Hg\n0.500000 0.267537 0.267537 Hg\n0.732463 0.267537 0.500000 Hg\n0.267537 0.732463 0.500000 Hg\n0.732463 0.500000 0.267537 Hg\n0.500000 0.732463 0.732463 Hg\n0.732463 0.500000 0.732463 Hg\n0.500000 0.732463 0.267537 Hg\n0.732463 0.732463 0.500000 Hg\n0.152828 0.847172 0.152828 Hg\n0.152828 0.152828 0.152828 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 36,
"nelements": 2,
"elements": [
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],
"chemical_system": "Hg-K",
"density": 10.005761501093845,
"density_atomic": 0.03219972469115514,
"volume": 1118.0219814080817,
"volume_molar": 18.70246040225992,
"formula_full": "K3 Hg33",
"formula_reduced": "KHg11",
"formula_anonymous": "AB11",
"energy": -16.31638997,
"energy_per_atom": -0.4532330547222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.31638997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5012842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.520000Z",
"spacegroup": 221
},
{
"id": "mp-1199558",
"created_at": "2022-09-04T14:39:40.222940Z",
"structure_string": "Sm20 Ir12\n1.0\n11.142383 0.000000 0.000000\n0.000000 11.142383 0.000000\n0.000000 0.000000 6.484295\nSm Ir\n20 12\ndirect\n0.290422 0.087983 0.379923 Sm\n0.290422 0.912017 0.879923 Sm\n0.709578 0.087983 0.879923 Sm\n0.709578 0.912017 0.379923 Sm\n0.587983 0.790422 0.879923 Sm\n0.587983 0.209578 0.379923 Sm\n0.412017 0.790422 0.379923 Sm\n0.412017 0.209578 0.879923 Sm\n0.209578 0.412017 0.620077 Sm\n0.209578 0.587983 0.120077 Sm\n0.790422 0.412017 0.120077 Sm\n0.790422 0.587983 0.620077 Sm\n0.912017 0.709578 0.120077 Sm\n0.912017 0.290422 0.620077 Sm\n0.087983 0.709578 0.620077 Sm\n0.087983 0.290422 0.120077 Sm\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.846392 0.153608 0.250000 Ir\n0.846392 0.846392 0.750000 Ir\n0.153608 0.153608 0.750000 Ir\n0.153608 0.846392 0.250000 Ir\n0.653608 0.346392 0.750000 Ir\n0.653608 0.653608 0.250000 Ir\n0.346392 0.346392 0.250000 Ir\n0.346392 0.653608 0.750000 Ir\n0.500000 0.000000 0.114433 Ir\n0.500000 0.000000 0.614433 Ir\n0.000000 0.500000 0.885567 Ir\n0.000000 0.500000 0.385567 Ir\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Sm",
"Ir"
],
"chemical_system": "Ir-Sm",
"density": 10.960634587517427,
"density_atomic": 0.03974944312000363,
"volume": 805.0427248349606,
"volume_molar": 15.150251896156501,
"formula_full": "Sm20 Ir12",
"formula_reduced": "Sm5Ir3",
"formula_anonymous": "A3B5",
"energy": -222.49934638,
"energy_per_atom": -6.953104574375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -222.49934638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031828,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.128000Z",
"spacegroup": 130
}
]
}