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{
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{
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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": "Li6 In2 Br12\n1.0\n5.916653 3.430551 0.000000\n-5.916653 3.430551 0.000000\n0.000000 2.376821 13.063992\nLi In Br\n6 2 12\ndirect\n0.660508 0.821112 0.000387 Li\n0.593002 0.406998 0.250000 Li\n0.178888 0.339492 0.499613 Li\n0.821112 0.660508 0.500387 Li\n0.406998 0.593002 0.750000 Li\n0.339492 0.178888 0.999613 Li\n0.000000 0.500000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.631628 0.139089 0.117885 Br\n0.949089 0.777891 0.119442 Br\n0.291084 0.459633 0.119157 Br\n0.540367 0.708916 0.380843 Br\n0.222109 0.050911 0.380558 Br\n0.860911 0.368372 0.382115 Br\n0.139089 0.631628 0.617885 Br\n0.459633 0.291084 0.619157 Br\n0.777891 0.949089 0.619442 Br\n0.708916 0.540367 0.880843 Br\n0.050911 0.222109 0.880558 Br\n0.368372 0.860911 0.882115 Br\n",
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"energy_uncorrected": -256.64765018,
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"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.322000Z",
"spacegroup": 31
},
{
"id": "mp-541037",
"created_at": "2022-09-04T14:41:06.718066Z",
"structure_string": "Cs2 Cu2 O2\n1.0\n3.048106 -5.170768 0.000000\n3.048106 5.170768 0.000000\n0.000000 0.000000 5.046870\nCs Cu O\n2 2 2\ndirect\n0.820540 0.179460 0.750000 Cs\n0.179460 0.820540 0.250000 Cs\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.370424 0.629576 0.750000 O\n0.629576 0.370424 0.250000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Cs",
"Cu",
"O"
],
"chemical_system": "Cs-Cu-O",
"density": 4.435068561903492,
"density_atomic": 0.037714991863391334,
"volume": 159.08793038409738,
"volume_molar": 15.967498499835257,
"formula_full": "Cs2 Cu2 O2",
"formula_reduced": "CsCuO",
"formula_anonymous": "ABC",
"energy": -27.02211805,
"energy_per_atom": -4.503686341666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.64811805,
"band_gap": 0.5807000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.347000Z",
"spacegroup": 63
}
]
}