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{
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{
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{
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{
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{
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"structure_string": "K3 Rh1 F6\n1.0\n0.738590 1.299114 -6.561302\n-3.992271 -6.918195 1.217974\n-2.548610 6.111455 -0.559002\nK Rh F\n3 1 6\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Rh\n0.777024 0.053578 0.277169 F\n0.222976 0.946422 0.722831 F\n0.778607 0.778625 0.715223 F\n0.221393 0.221375 0.284777 F\n0.061690 0.770712 0.997643 F\n0.938310 0.229288 0.002357 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Rh",
"F"
],
"chemical_system": "F-K-Rh",
"density": 2.0846565102448604,
"density_atomic": 0.03756564879710305,
"volume": 266.20064660699194,
"volume_molar": 16.03097764270322,
"formula_full": "K3 Rh1 F6",
"formula_reduced": "K3RhF6",
"formula_anonymous": "AB3C6",
"energy": -47.98214919,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.21014919000001,
"band_gap": 2.0571,
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"total_magnetization": 0.000355,
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"updated_at": "2021-11-28T01:38:06.960000Z",
"spacegroup": 12
},
{
"id": "mp-979115",
"created_at": "2022-09-04T14:47:16.741228Z",
"structure_string": "Ti2 Ag1\n1.0\n-1.465597 1.465597 6.082916\n1.465597 -1.465597 6.082916\n1.465597 1.465597 -6.082916\nTi Ag\n2 1\ndirect\n0.327416 0.327416 0.000000 Ti\n0.672584 0.672584 0.000000 Ti\n0.000000 0.000000 0.000000 Ag\n",
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"elements": [
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"Ag"
],
"chemical_system": "Ag-Ti",
"density": 6.4689026956697155,
"density_atomic": 0.05740111247746202,
"volume": 52.26379543040948,
"volume_molar": 10.49133109112569,
"formula_full": "Ti2 Ag1",
"formula_reduced": "Ti2Ag",
"formula_anonymous": "AB2",
"energy": -18.79535913,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -18.79535913,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.002838,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.677000Z",
"spacegroup": 139
},
{
"id": "mp-1869",
"created_at": "2022-09-04T14:47:16.742318Z",
"structure_string": "Ga4 Pd8\n1.0\n4.102565 0.000000 0.000000\n0.000000 5.590413 0.000000\n0.000000 0.000000 7.908541\nGa Pd\n4 8\ndirect\n0.750000 0.205011 0.392004 Ga\n0.250000 0.794989 0.607996 Ga\n0.750000 0.705011 0.107996 Ga\n0.250000 0.294989 0.892004 Ga\n0.750000 0.164235 0.066411 Pd\n0.250000 0.835765 0.933589 Pd\n0.750000 0.664235 0.433589 Pd\n0.250000 0.335765 0.566411 Pd\n0.750000 0.041306 0.708065 Pd\n0.250000 0.958694 0.291935 Pd\n0.750000 0.541306 0.791935 Pd\n0.250000 0.458694 0.208065 Pd\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"Pd"
],
"chemical_system": "Ga-Pd",
"density": 10.347338277008227,
"density_atomic": 0.06615847894134778,
"volume": 181.38264651819603,
"volume_molar": 9.10259857294917,
"formula_full": "Ga4 Pd8",
"formula_reduced": "GaPd2",
"formula_anonymous": "AB2",
"energy": -61.29636569,
"energy_per_atom": -5.108030474166667,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0007998,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.781000Z",
"spacegroup": 62
}
]
}