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{
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{
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{
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{
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{
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"id": "mp-1182474",
"created_at": "2022-09-04T14:48:16.098767Z",
"structure_string": "Br4 O8\n1.0\n11.298888 0.000000 0.000000\n0.000000 4.431970 0.000000\n0.000000 0.481236 4.992389\nBr O\n4 8\ndirect\n0.846085 0.843363 0.874364 Br\n0.346085 0.156637 0.625636 Br\n0.153915 0.156637 0.125636 Br\n0.653915 0.843363 0.374364 Br\n0.667497 0.455865 0.435838 O\n0.167497 0.544135 0.064162 O\n0.332503 0.544135 0.564162 O\n0.832503 0.455865 0.935838 O\n0.496722 0.637436 0.967817 O\n0.996722 0.362564 0.532183 O\n0.503278 0.362564 0.032183 O\n0.003278 0.637436 0.467817 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Br",
"O"
],
"chemical_system": "Br-O",
"density": 2.973097206921923,
"density_atomic": 0.047999897802648496,
"volume": 250.0005322790057,
"volume_molar": 12.546153295492466,
"formula_full": "Br4 O8",
"formula_reduced": "BrO2",
"formula_anonymous": "AB2",
"energy": -43.66482112,
"energy_per_atom": -3.638735093333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.37682112,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1039078,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.087000Z",
"spacegroup": 14
},
{
"id": "mp-776433",
"created_at": "2022-09-04T14:48:10.486941Z",
"structure_string": "Li1 V4 O5 F7\n1.0\n5.090883 0.000000 0.000000\n2.443234 4.776671 0.000000\n2.346608 1.660920 8.594266\nLi V O F\n1 4 5 7\ndirect\n0.427268 0.263350 0.859111 Li\n0.992888 0.995729 0.008364 V\n0.795558 0.733168 0.745091 V\n0.515261 0.516700 0.497046 V\n0.207265 0.259695 0.247431 V\n0.834996 0.855224 0.914960 O\n0.655623 0.664804 0.582459 O\n0.842896 0.410641 0.327571 O\n0.165443 0.566935 0.677008 O\n0.170331 0.176148 0.064821 O\n0.738439 0.390754 0.878775 F\n0.340106 0.940155 0.825479 F\n0.712986 0.128224 0.631385 F\n0.272057 0.868786 0.369001 F\n0.659930 0.078766 0.180412 F\n0.338712 0.324522 0.421926 F\n0.227963 0.620336 0.124811 F\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.366456191287147,
"density_atomic": 0.08134328071786609,
"volume": 208.9908330469655,
"volume_molar": 7.4033659656381525,
"formula_full": "Li1 V4 O5 F7",
"formula_reduced": "LiV4O5F7",
"formula_anonymous": "AB4C5D7",
"energy": -123.91669253,
"energy_per_atom": -7.289217207647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.44769253,
"band_gap": 0.9179,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0063835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.911000Z",
"spacegroup": 1
}
]
}