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{
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{
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{
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"structure_string": "Sm6 Ga4 Sn6\n1.0\n4.014412 -4.986165 0.000000\n4.014412 4.986165 0.000000\n0.000000 0.000000 10.145522\nSm Ga Sn\n6 4 6\ndirect\n0.636649 0.636649 0.250000 Sm\n0.363351 0.363351 0.750000 Sm\n0.798156 0.201844 0.000000 Sm\n0.201844 0.798156 0.000000 Sm\n0.201844 0.798156 0.500000 Sm\n0.798156 0.201844 0.500000 Sm\n0.315087 0.315087 0.042929 Ga\n0.684913 0.684913 0.957071 Ga\n0.684913 0.684913 0.542929 Ga\n0.315087 0.315087 0.457071 Ga\n0.087078 0.495948 0.250000 Sn\n0.912922 0.504052 0.750000 Sn\n0.495948 0.087078 0.250000 Sn\n0.504052 0.912922 0.750000 Sn\n0.023730 0.023730 0.250000 Sn\n0.976270 0.976270 0.750000 Sn\n",
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{
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{
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"formula_full": "Th1 H3",
"formula_reduced": "ThH3",
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"updated_at": "2021-11-28T01:35:52.445000Z",
"spacegroup": 139
},
{
"id": "mp-1184637",
"created_at": "2022-09-04T14:42:51.324598Z",
"structure_string": "Ho2 Zn1 Hg1\n1.0\n0.000000 3.645287 3.645287\n3.645287 0.000000 3.645287\n3.645287 3.645287 0.000000\nHo Zn Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Hg\n",
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"elements": [
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"Zn",
"Hg"
],
"chemical_system": "Hg-Ho-Zn",
"density": 10.21334238953454,
"density_atomic": 0.0412890428498275,
"volume": 96.87800258650732,
"volume_molar": 14.58532420308978,
"formula_full": "Ho2 Zn1 Hg1",
"formula_reduced": "Ho2ZnHg",
"formula_anonymous": "ABC2",
"energy": -12.3299131,
"energy_per_atom": -3.082478275,
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"is_stable": null,
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"energy_uncorrected": -12.3299131,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:53.908000Z",
"spacegroup": 225
},
{
"id": "mp-1183253",
"created_at": "2022-09-04T14:42:51.379617Z",
"structure_string": "Ba4 Fe4 O10\n1.0\n-0.000123 4.030061 4.029767\n-0.000127 -4.030060 4.029766\n8.260581 0.000004 4.029512\nBa Fe O\n4 4 10\ndirect\n0.000002 0.000002 0.000000 Ba\n0.499999 0.499999 0.999999 Ba\n0.750004 0.750000 0.500001 Ba\n0.249995 0.249999 0.500001 Ba\n0.866028 0.366007 0.267979 Fe\n0.133995 0.634000 0.731995 Fe\n0.365975 0.865995 0.268018 Fe\n0.633996 0.133995 0.732010 Fe\n0.250000 0.749999 0.500001 O\n0.750001 0.250002 0.499995 O\n0.135768 0.635768 0.228339 O\n0.635768 0.135768 0.228339 O\n0.864230 0.364231 0.771662 O\n0.364231 0.864231 0.771662 O\n0.135774 0.135773 0.228342 O\n0.635774 0.635774 0.228342 O\n0.864224 0.864226 0.771660 O\n0.364225 0.364225 0.771660 O\n",
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"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Ba-Fe-O",
"density": 5.77223606039092,
"density_atomic": 0.06708630864725865,
"volume": 268.31108109770076,
"volume_molar": 8.976706099100719,
"formula_full": "Ba4 Fe4 O10",
"formula_reduced": "Ba2Fe2O5",
"formula_anonymous": "A2B2C5",
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"updated_at": "2021-11-28T01:36:10.618000Z",
"spacegroup": 123
}
]
}