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"id": "mp-778184",
"created_at": "2022-09-04T14:39:48.607945Z",
"structure_string": "Li4 V4 P14 H2 O48\n1.0\n18.014941 0.000000 0.000000\n0.000000 4.990799 0.000000\n0.000000 1.172050 10.398604\nLi V P H O\n4 4 14 2 48\ndirect\n0.250000 0.872294 0.646722 Li\n0.750000 0.534930 0.058125 Li\n0.250000 0.465070 0.941875 Li\n0.750000 0.127706 0.353278 Li\n0.523143 0.822574 0.806038 V\n0.976857 0.822574 0.806038 V\n0.023143 0.177426 0.193962 V\n0.476857 0.177426 0.193962 V\n0.873913 0.838036 0.536584 P\n0.626087 0.838036 0.536584 P\n0.750000 0.589124 0.689820 P\n0.096428 0.718875 0.047109 P\n0.403572 0.718875 0.047109 P\n0.914246 0.644043 0.293540 P\n0.585754 0.644043 0.293540 P\n0.414246 0.355957 0.706460 P\n0.085754 0.355957 0.706460 P\n0.903572 0.281125 0.952891 P\n0.596428 0.281125 0.952891 P\n0.250000 0.410876 0.310180 P\n0.126087 0.161964 0.463416 P\n0.373913 0.161964 0.463416 P\n0.250000 0.888995 0.252045 H\n0.750000 0.111005 0.747955 H\n0.331775 0.934842 0.531289 O\n0.168225 0.934842 0.531289 O\n0.402031 0.985504 0.111221 O\n0.097969 0.985504 0.111221 O\n0.750000 0.815994 0.770682 O\n0.925015 0.906258 0.645101 O\n0.574985 0.906258 0.645101 O\n0.474965 0.739467 0.959829 O\n0.025035 0.739467 0.959829 O\n0.968435 0.859940 0.226400 O\n0.531565 0.859940 0.226400 O\n0.335759 0.664760 0.974232 O\n0.164241 0.664760 0.974232 O\n0.925474 0.680118 0.445800 O\n0.574526 0.680118 0.445800 O\n0.835630 0.674759 0.252842 O\n0.664370 0.674759 0.252842 O\n0.820094 0.594953 0.594966 O\n0.679906 0.594953 0.594966 O\n0.250000 0.687390 0.233272 O\n0.450591 0.634473 0.716687 O\n0.049409 0.634473 0.716687 O\n0.920551 0.511889 0.840887 O\n0.579449 0.511889 0.840887 O\n0.420551 0.488111 0.159113 O\n0.079449 0.488111 0.159113 O\n0.549409 0.365527 0.283313 O\n0.950591 0.365527 0.283313 O\n0.750000 0.312610 0.766728 O\n0.179906 0.405047 0.405034 O\n0.320094 0.405047 0.405034 O\n0.164370 0.325241 0.747158 O\n0.335630 0.325241 0.747158 O\n0.425474 0.319882 0.554200 O\n0.074526 0.319882 0.554200 O\n0.835759 0.335240 0.025768 O\n0.664241 0.335240 0.025768 O\n0.031565 0.140060 0.773600 O\n0.468435 0.140060 0.773600 O\n0.974965 0.260533 0.040171 O\n0.525035 0.260533 0.040171 O\n0.074985 0.093742 0.354899 O\n0.425015 0.093742 0.354899 O\n0.250000 0.184006 0.229318 O\n0.902031 0.014496 0.888779 O\n0.597969 0.014496 0.888779 O\n0.668225 0.065158 0.468711 O\n0.831775 0.065158 0.468711 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.5489913008629985,
"density_atomic": 0.07701131393631,
"volume": 934.9275621961929,
"volume_molar": 7.819813027707122,
"formula_full": "Li4 V4 P14 H2 O48",
"formula_reduced": "Li2V2P7HO24",
"formula_anonymous": "AB2C2D7E24",
"energy": -541.65461809,
"energy_per_atom": -7.522980806805555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -501.87861809,
"band_gap": 1.4868,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001414,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.141000Z",
"spacegroup": 11
}
]
}