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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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"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O",
"density": 4.2572853327334235,
"density_atomic": 0.08169048072490531,
"volume": 342.75719461476405,
"volume_molar": 7.371900258831511,
"formula_full": "Li4 Nb4 Fe4 O16",
"formula_reduced": "LiNbFeO4",
"formula_anonymous": "ABCD4",
"energy": -229.81894993,
"energy_per_atom": -8.207819640357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.80294993,
"band_gap": 1.907,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.857000Z",
"spacegroup": 15
},
{
"id": "mp-760170",
"created_at": "2022-09-04T14:45:54.714537Z",
"structure_string": "Sn26 O20 F12\n1.0\n3.574345 7.551980 0.000000\n-3.574345 7.551980 0.000000\n0.000000 1.409041 22.993754\nSn O F\n26 20 12\ndirect\n0.130686 0.665089 0.293710 Sn\n0.726558 0.191669 0.014031 Sn\n0.771405 0.929417 0.417038 Sn\n0.993551 0.836141 0.134693 Sn\n0.160386 0.376251 0.437308 Sn\n0.407386 0.264372 0.154626 Sn\n0.665089 0.130686 0.793710 Sn\n0.191669 0.726558 0.514031 Sn\n0.929417 0.771405 0.917038 Sn\n0.836141 0.993551 0.634693 Sn\n0.376251 0.160386 0.937308 Sn\n0.735628 0.592614 0.345374 Sn\n0.264372 0.407386 0.654626 Sn\n0.623749 0.839614 0.062692 Sn\n0.163859 0.006449 0.365307 Sn\n0.070583 0.228595 0.082962 Sn\n0.808331 0.273442 0.485969 Sn\n0.334911 0.869314 0.206290 Sn\n0.592614 0.735628 0.845374 Sn\n0.839614 0.623749 0.562692 Sn\n0.006449 0.163859 0.865307 Sn\n0.778358 0.221642 0.250000 Sn\n0.228595 0.070583 0.582962 Sn\n0.273442 0.808331 0.985969 Sn\n0.869314 0.334911 0.706290 Sn\n0.221642 0.778358 0.750000 Sn\n0.021979 0.970866 0.441501 O\n0.962515 0.984078 0.316134 O\n0.970866 0.021979 0.941501 O\n0.984078 0.962515 0.816134 O\n0.971173 0.681372 0.482482 O\n0.951319 0.654857 0.361234 O\n0.667120 0.056129 0.098034 O\n0.681372 0.971173 0.982482 O\n0.654857 0.951319 0.861234 O\n0.056129 0.667120 0.598034 O\n0.943871 0.332880 0.401966 O\n0.345143 0.048681 0.138766 O\n0.318628 0.028827 0.017518 O\n0.332880 0.943871 0.901966 O\n0.048681 0.345143 0.638766 O\n0.028827 0.318628 0.517518 O\n0.015922 0.037485 0.183866 O\n0.029134 0.978021 0.058499 O\n0.037485 0.015922 0.683866 O\n0.978021 0.029134 0.558499 O\n0.336074 0.590268 0.358572 F\n0.590268 0.336074 0.858572 F\n0.697569 0.015154 0.223952 F\n0.232006 0.385284 0.070985 F\n0.015154 0.697569 0.723952 F\n0.614716 0.767994 0.429015 F\n0.385284 0.232006 0.570985 F\n0.984846 0.302431 0.276048 F\n0.767994 0.614716 0.929015 F\n0.302431 0.984846 0.776048 F\n0.409732 0.663926 0.141428 F\n0.663926 0.409732 0.641428 F\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Sn",
"O",
"F"
],
"chemical_system": "F-O-Sn",
"density": 4.86169926752039,
"density_atomic": 0.046723010430398414,
"volume": 1241.3583685152419,
"volume_molar": 12.889025566901273,
"formula_full": "Sn26 O20 F12",
"formula_reduced": "Sn13(O5F3)2",
"formula_anonymous": "A6B10C13",
"energy": -335.29423395,
"energy_per_atom": -5.780935068103448,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.01023395,
"band_gap": 1.8468,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.338000Z",
"spacegroup": 15
}
]
}