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{
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{
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{
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{
"id": "mp-1206492",
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{
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{
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"id": "mp-1110876",
"created_at": "2022-09-04T14:44:56.288650Z",
"structure_string": "K3 Tm1 Cl6\n1.0\n0.000000 5.570695 5.570695\n5.570695 0.000000 5.570695\n5.570695 5.570695 0.000000\nK Tm Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Tm\n0.767194 0.232806 0.232806 Cl\n0.232806 0.232806 0.767194 Cl\n0.232806 0.767194 0.767194 Cl\n0.232806 0.767194 0.232806 Cl\n0.767194 0.232806 0.767194 Cl\n0.767194 0.767194 0.232806 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Tm",
"Cl"
],
"chemical_system": "Cl-K-Tm",
"density": 2.3963236272629778,
"density_atomic": 0.028922901657609495,
"volume": 345.74677597636685,
"volume_molar": 20.82135752245868,
"formula_full": "K3 Tm1 Cl6",
"formula_reduced": "K3TmCl6",
"formula_anonymous": "AB3C6",
"energy": -43.2161803,
"energy_per_atom": -4.32161803,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.5321803,
"band_gap": 4.6853,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.492000Z",
"spacegroup": 225
},
{
"id": "mp-1222644",
"created_at": "2022-09-04T14:43:18.338285Z",
"structure_string": "Mg1 Br1 Cl1 O6\n1.0\n-0.801563 0.000000 4.329716\n-4.446602 3.941112 1.034539\n-4.446602 -3.941112 1.034539\nMg Br Cl O\n1 1 1 6\ndirect\n0.999518 0.997667 0.997667 Mg\n0.695605 0.669421 0.669421 Br\n0.338425 0.322037 0.322037 Cl\n0.738726 0.236191 0.236191 O\n0.255420 0.759166 0.759166 O\n0.651850 0.153827 0.787141 O\n0.651850 0.787141 0.153827 O\n0.334303 0.855725 0.218824 O\n0.334303 0.218824 0.855725 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Mg",
"Br",
"Cl",
"O"
],
"chemical_system": "Br-Cl-Mg-O",
"density": 2.694737088106011,
"density_atomic": 0.061976477202754066,
"volume": 145.21638541275567,
"volume_molar": 9.716816817933616,
"formula_full": "Mg1 Br1 Cl1 O6",
"formula_reduced": "MgBrClO6",
"formula_anonymous": "ABCD6",
"energy": -38.89449562,
"energy_per_atom": -4.321610624444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.92849562,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.322000Z",
"spacegroup": 8
}
]
}