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"formula_reduced": "PrCr2O6",
"formula_anonymous": "AB2C6",
"energy": -148.49914893000002,
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"energy_uncorrected": -132.25914893,
"band_gap": 0.2376,
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"updated_at": "2021-11-28T01:39:07.460000Z",
"spacegroup": 7
},
{
"id": "mp-1177608",
"created_at": "2022-09-04T14:48:18.837817Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n-5.958380 5.958380 5.809115\n5.958380 -5.958380 5.809115\n5.958380 5.958380 -5.809115\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.243219 0.117570 0.618971 Li\n0.999722 0.499722 0.500000 Li\n0.375752 0.756781 0.874351 Li\n0.500278 0.000278 0.500000 Li\n0.882430 0.501400 0.125649 Li\n0.751400 0.125752 0.118971 Li\n0.498600 0.624248 0.381029 Li\n0.367570 0.248600 0.374351 Li\n0.749722 0.749722 0.000000 Li\n0.874248 0.993219 0.625649 Li\n0.250278 0.250278 0.000000 Li\n0.006781 0.632430 0.881029 Li\n0.125000 0.875000 0.750000 Mn\n0.625000 0.875000 0.750000 Mn\n0.125000 0.375000 0.250000 Mn\n0.125000 0.875000 0.250000 Mn\n0.125000 0.375000 0.750000 V\n0.625000 0.375000 0.250000 V\n0.625000 0.875000 0.250000 V\n0.625000 0.375000 0.750000 V\n0.875497 0.753537 0.372653 P\n0.500000 0.500000 0.000000 P\n0.250000 0.750000 0.500000 P\n0.497155 0.124503 0.878040 P\n0.003537 0.130884 0.378040 P\n0.380884 0.502845 0.627347 P\n0.869116 0.247155 0.872653 P\n0.752845 0.625497 0.621960 P\n0.246463 0.619116 0.121960 P\n0.000000 0.000000 0.000000 P\n0.750000 0.250000 0.500000 P\n0.374503 0.996463 0.127347 P\n0.031540 0.172203 0.549282 O\n0.832693 0.580200 0.339669 O\n0.743878 0.286896 0.362480 O\n0.012654 0.886313 0.541751 O\n0.325584 0.368602 0.862480 O\n0.319999 0.080192 0.840703 O\n0.213377 0.757713 0.638088 O\n0.242287 0.880375 0.455664 O\n0.119625 0.575289 0.361912 O\n0.010511 0.270704 0.340703 O\n0.631398 0.493878 0.956981 O\n0.517742 0.968460 0.140664 O\n0.240530 0.493023 0.660331 O\n0.627079 0.267742 0.049282 O\n0.506977 0.167307 0.747507 O\n0.529097 0.987346 0.873659 O\n0.919808 0.760511 0.239807 O\n0.536896 0.674416 0.043019 O\n0.424711 0.786623 0.544336 O\n0.136313 0.094562 0.373659 O\n0.344562 0.470903 0.458249 O\n0.520704 0.680001 0.760193 O\n0.827797 0.377079 0.859336 O\n0.830200 0.990530 0.247507 O\n0.419800 0.759470 0.252493 O\n0.422203 0.372921 0.640664 O\n0.729296 0.069999 0.739807 O\n0.905438 0.279097 0.041751 O\n0.113687 0.655438 0.126341 O\n0.825289 0.963377 0.955664 O\n0.713104 0.075584 0.456981 O\n0.330192 0.989489 0.260193 O\n0.720903 0.762654 0.626341 O\n0.743023 0.582693 0.752493 O\n0.622921 0.482258 0.450718 O\n0.009470 0.256977 0.839669 O\n0.732258 0.781540 0.359336 O\n0.618602 0.256122 0.543019 O\n0.239489 0.479296 0.159297 O\n0.130375 0.174711 0.138088 O\n0.007713 0.869625 0.044336 O\n0.036623 0.992287 0.861912 O\n0.930001 0.669808 0.659297 O\n0.924416 0.381398 0.637520 O\n0.237346 0.863687 0.958249 O\n0.506122 0.463104 0.137520 O\n0.417307 0.169800 0.160331 O\n0.218460 0.577797 0.950718 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.314176570186837,
"density_atomic": 0.09697585720755954,
"volume": 824.9475931805816,
"volume_molar": 6.2099381571958485,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -606.15764325,
"energy_per_atom": -7.576970540625,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -559.70964325,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 23.9995114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.916000Z",
"spacegroup": 88
}
]
}