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{
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{
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{
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{
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"id": "mp-757510",
"created_at": "2022-09-04T14:39:36.903334Z",
"structure_string": "Li4 Ni16 P12 O48\n1.0\n6.243920 0.000000 0.000000\n0.000000 9.770298 0.000000\n0.000000 0.000000 14.171304\nLi Ni P O\n4 16 12 48\ndirect\n0.057235 0.746384 0.250000 Li\n0.442765 0.246384 0.750000 Li\n0.557235 0.753616 0.250000 Li\n0.942765 0.253616 0.750000 Li\n0.147071 0.457849 0.596298 Ni\n0.147071 0.457849 0.903702 Ni\n0.136471 0.851956 0.616366 Ni\n0.136471 0.851956 0.883634 Ni\n0.363529 0.351956 0.116366 Ni\n0.363529 0.351956 0.383634 Ni\n0.352929 0.957849 0.096298 Ni\n0.352929 0.957849 0.403702 Ni\n0.647071 0.042151 0.596298 Ni\n0.647071 0.042151 0.903702 Ni\n0.636471 0.648044 0.616366 Ni\n0.636471 0.648044 0.883634 Ni\n0.863529 0.148044 0.116366 Ni\n0.863529 0.148044 0.383634 Ni\n0.852929 0.542151 0.403702 Ni\n0.852929 0.542151 0.096298 Ni\n0.991895 0.402853 0.250000 P\n0.137439 0.130842 0.574166 P\n0.137439 0.130842 0.925834 P\n0.362561 0.630842 0.074166 P\n0.362561 0.630842 0.425834 P\n0.508105 0.902853 0.750000 P\n0.491895 0.097147 0.250000 P\n0.637439 0.369158 0.574166 P\n0.637439 0.369158 0.925834 P\n0.862561 0.869158 0.425834 P\n0.862561 0.869158 0.074166 P\n0.008105 0.597147 0.750000 P\n0.035127 0.966794 0.118106 O\n0.035127 0.966794 0.381894 O\n0.061076 0.443440 0.750000 O\n0.105833 0.654602 0.657912 O\n0.105833 0.654602 0.842088 O\n0.060184 0.206355 0.013883 O\n0.060184 0.206355 0.486117 O\n0.178752 0.520965 0.050676 O\n0.178752 0.520965 0.449324 O\n0.212791 0.238204 0.644900 O\n0.212791 0.238204 0.855100 O\n0.237011 0.379590 0.250000 O\n0.262989 0.879590 0.750000 O\n0.287209 0.738204 0.355100 O\n0.287209 0.738204 0.144900 O\n0.321248 0.020965 0.550676 O\n0.321248 0.020965 0.949324 O\n0.439816 0.706355 0.513883 O\n0.439816 0.706355 0.986117 O\n0.394167 0.154602 0.157912 O\n0.394167 0.154602 0.342088 O\n0.438924 0.943440 0.250000 O\n0.464873 0.466794 0.618106 O\n0.464873 0.466794 0.881894 O\n0.535127 0.533206 0.118106 O\n0.535127 0.533206 0.381894 O\n0.561076 0.056560 0.750000 O\n0.605833 0.845398 0.657912 O\n0.605833 0.845398 0.842088 O\n0.560184 0.293645 0.013883 O\n0.560184 0.293645 0.486117 O\n0.678752 0.979035 0.449324 O\n0.678752 0.979035 0.050676 O\n0.712791 0.261796 0.644900 O\n0.712791 0.261796 0.855100 O\n0.737011 0.120410 0.250000 O\n0.762989 0.620410 0.750000 O\n0.787209 0.761796 0.144900 O\n0.787209 0.761796 0.355100 O\n0.821248 0.479035 0.550676 O\n0.821248 0.479035 0.949324 O\n0.939816 0.793645 0.513883 O\n0.939816 0.793645 0.986117 O\n0.894167 0.345398 0.157912 O\n0.894167 0.345398 0.342088 O\n0.938924 0.556560 0.250000 O\n0.964873 0.033206 0.618106 O\n0.964873 0.033206 0.881894 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 4.046118947004576,
"density_atomic": 0.09253691827560268,
"volume": 864.5198207458782,
"volume_molar": 6.507825062927058,
"formula_full": "Li4 Ni16 P12 O48",
"formula_reduced": "LiNi4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -562.7234783900001,
"energy_per_atom": -7.034043479875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -489.09147839,
"band_gap": 2.7876,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000667,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.548000Z",
"spacegroup": 62
}
]
}