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{
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{
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"id": "mp-1200046",
"created_at": "2022-09-04T14:43:57.195143Z",
"structure_string": "Li12 V8 B4 P16 H8 O68\n1.0\n0.000000 -8.400233 0.000000\n-8.314161 0.000000 4.707360\n-8.271810 0.000000 -13.368251\nLi V B P H O\n12 8 4 16 8 68\ndirect\n0.347036 0.634634 0.515597 Li\n0.847036 0.865366 0.984403 Li\n0.652964 0.365366 0.484403 Li\n0.152964 0.134634 0.015597 Li\n0.640341 0.780354 0.561223 Li\n0.140341 0.719646 0.938777 Li\n0.359659 0.219646 0.438777 Li\n0.859659 0.280354 0.061223 Li\n0.401642 0.105683 0.238630 Li\n0.901642 0.394317 0.261370 Li\n0.598358 0.894317 0.761370 Li\n0.098358 0.605683 0.738630 Li\n0.479423 0.421450 0.292694 V\n0.979423 0.078550 0.207306 V\n0.520577 0.578550 0.707306 V\n0.020577 0.921450 0.792694 V\n0.514031 0.754634 0.001673 V\n0.014031 0.745366 0.498327 V\n0.485969 0.245366 0.998327 V\n0.985969 0.254634 0.501673 V\n0.702164 0.897186 0.284747 B\n0.202164 0.602814 0.215253 B\n0.297836 0.102814 0.715253 B\n0.797836 0.397186 0.784747 B\n0.653201 0.671999 0.398305 P\n0.153201 0.828001 0.101695 P\n0.346799 0.328001 0.601695 P\n0.846799 0.171999 0.898305 P\n0.717993 0.151649 0.356473 P\n0.217993 0.348351 0.143527 P\n0.282007 0.848351 0.643527 P\n0.782007 0.651649 0.856473 P\n0.144291 0.488929 0.379025 P\n0.644291 0.011071 0.120975 P\n0.855709 0.511071 0.620975 P\n0.355709 0.988929 0.879025 P\n0.667618 0.493845 0.116581 P\n0.167618 0.006155 0.383419 P\n0.332382 0.506155 0.883419 P\n0.832382 0.993845 0.616581 P\n0.892839 0.614585 0.077576 H\n0.392839 0.885415 0.422424 H\n0.107161 0.385415 0.922424 H\n0.607161 0.114585 0.577576 H\n0.435738 0.670372 0.218880 H\n0.935738 0.829628 0.281120 H\n0.564262 0.329628 0.781120 H\n0.064262 0.170372 0.718880 H\n0.320010 0.825335 0.064270 O\n0.820010 0.674665 0.435730 O\n0.679990 0.174665 0.935730 O\n0.179990 0.325335 0.564270 O\n0.526558 0.732242 0.458147 O\n0.026558 0.767758 0.041853 O\n0.473442 0.267758 0.541853 O\n0.973442 0.232242 0.958147 O\n0.613167 0.515775 0.380622 O\n0.113167 0.984225 0.119378 O\n0.386833 0.484225 0.619378 O\n0.886833 0.015775 0.880622 O\n0.648054 0.756055 0.309155 O\n0.148054 0.743945 0.190845 O\n0.351946 0.243945 0.690845 O\n0.851946 0.256055 0.809155 O\n0.727173 0.695535 0.944511 O\n0.227173 0.804465 0.555489 O\n0.272827 0.304465 0.055489 O\n0.772827 0.195535 0.444511 O\n0.342871 0.307889 0.213041 O\n0.842871 0.192111 0.286959 O\n0.657129 0.692111 0.786959 O\n0.157129 0.807889 0.713041 O\n0.554017 0.222038 0.336995 O\n0.054017 0.277962 0.163005 O\n0.445983 0.777962 0.663005 O\n0.945983 0.722038 0.836995 O\n0.693388 0.989063 0.358390 O\n0.193388 0.510937 0.141610 O\n0.306612 0.010937 0.641610 O\n0.806612 0.489063 0.858390 O\n0.663939 0.888979 0.061277 O\n0.163939 0.611021 0.438723 O\n0.336061 0.111021 0.938723 O\n0.836061 0.388979 0.561277 O\n0.496129 0.892302 0.902267 O\n0.996129 0.607698 0.597733 O\n0.503871 0.107698 0.097733 O\n0.003871 0.392302 0.402267 O\n0.302891 0.405667 0.378878 O\n0.802891 0.094333 0.121122 O\n0.697109 0.594333 0.621122 O\n0.197109 0.905667 0.878878 O\n0.097644 0.541716 0.284998 O\n0.597644 0.958284 0.215002 O\n0.902356 0.458284 0.715002 O\n0.402356 0.041716 0.784998 O\n0.556988 0.616857 0.098356 O\n0.056988 0.883143 0.401644 O\n0.443012 0.383143 0.901644 O\n0.943012 0.116857 0.598356 O\n0.358562 0.628511 0.942535 O\n0.858562 0.871489 0.557465 O\n0.641438 0.371489 0.057465 O\n0.141438 0.128511 0.442535 O\n0.660970 0.440834 0.211014 O\n0.160970 0.059166 0.288986 O\n0.339030 0.559166 0.788986 O\n0.839030 0.940834 0.711014 O\n0.852898 0.528102 0.107126 O\n0.352898 0.971898 0.392874 O\n0.147102 0.471898 0.892874 O\n0.647102 0.028102 0.607126 O\n0.365628 0.605788 0.250906 O\n0.865628 0.894212 0.249094 O\n0.634372 0.394212 0.749094 O\n0.134372 0.105788 0.750906 O\n",
"nsites": 116,
"nelements": 6,
"elements": [
"Li",
"V",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-Li-O-P-V",
"density": 2.799747605754435,
"density_atomic": 0.09200930369120686,
"volume": 1260.742070055312,
"volume_molar": 6.5451432826955775,
"formula_full": "Li12 V8 B4 P16 H8 O68",
"formula_reduced": "Li3V2BP4H2O17",
"formula_anonymous": "AB2C2D3E4F17",
"energy": -873.2956239600001,
"energy_per_atom": -7.528410551379311,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -812.97962396,
"band_gap": 0.0127999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999808,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.583000Z",
"spacegroup": 14
}
]
}