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{
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{
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{
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"structure_string": "Mg6 Mn1 Ni1 O8\n1.0\n8.560133 0.000000 0.000000\n0.000000 4.293805 0.000000\n0.000000 0.000000 4.293805\nMg Mn Ni O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250740 0.000000 0.500000 Mg\n0.749260 0.000000 0.500000 Mg\n0.250740 0.500000 0.000000 Mg\n0.749260 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Ni\n0.257903 0.000000 0.000000 O\n0.742097 0.000000 0.000000 O\n0.249038 0.500000 0.500000 O\n0.750961 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"formula_reduced": "TiZn(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -68.60427834,
"energy_per_atom": -6.860427833999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.48227834,
"band_gap": 3.0725,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.844000Z",
"spacegroup": 38
},
{
"id": "mp-1400400",
"created_at": "2022-09-04T14:43:10.015046Z",
"structure_string": "Zn1 Sb1 F6\n1.0\n4.997613 -2.774371 0.000000\n4.997613 2.774371 0.000000\n3.457451 0.000000 4.551846\nZn Sb F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Sb\n0.658417 0.841774 0.248471 F\n0.841774 0.248471 0.658417 F\n0.751529 0.341583 0.158226 F\n0.158226 0.751529 0.341583 F\n0.341583 0.158226 0.751529 F\n0.248471 0.658417 0.841774 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Zn",
"Sb",
"F"
],
"chemical_system": "F-Sb-Zn",
"density": 3.961875586906323,
"density_atomic": 0.0633789838739406,
"volume": 126.22480688412146,
"volume_molar": 9.501794430749955,
"formula_full": "Zn1 Sb1 F6",
"formula_reduced": "ZnSbF6",
"formula_anonymous": "ABC6",
"energy": -37.45919161,
"energy_per_atom": -4.68239895125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.68719161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020306,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.979000Z",
"spacegroup": 148
}
]
}