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"structure_string": "Lu4 Mn34 C6\n1.0\n4.230432 -7.327324 0.000000\n4.230432 7.327324 0.000000\n0.000000 0.000000 8.303027\nLu Mn C\n4 34 6\ndirect\n0.333333 0.666667 0.250000 Lu\n0.666667 0.333333 0.750000 Lu\n0.000000 0.000000 0.250000 Lu\n0.000000 0.000000 0.750000 Lu\n0.387293 0.058930 0.250000 Mn\n0.612707 0.941070 0.750000 Mn\n0.941070 0.328363 0.250000 Mn\n0.058930 0.387293 0.750000 Mn\n0.058930 0.671637 0.750000 Mn\n0.941070 0.612707 0.250000 Mn\n0.671637 0.612707 0.250000 Mn\n0.328363 0.941070 0.750000 Mn\n0.328363 0.387293 0.750000 Mn\n0.671637 0.058930 0.250000 Mn\n0.612707 0.671637 0.750000 Mn\n0.387293 0.328363 0.250000 Mn\n0.333333 0.666667 0.607618 Mn\n0.666667 0.333333 0.392382 Mn\n0.666667 0.333333 0.107618 Mn\n0.333333 0.666667 0.892382 Mn\n0.170812 0.341623 0.024639 Mn\n0.829188 0.658377 0.975361 Mn\n0.658377 0.829188 0.024639 Mn\n0.829188 0.658377 0.524639 Mn\n0.341623 0.170812 0.975361 Mn\n0.170812 0.341623 0.475361 Mn\n0.170812 0.829188 0.024639 Mn\n0.341623 0.170812 0.524639 Mn\n0.829188 0.170812 0.975361 Mn\n0.658377 0.829188 0.475361 Mn\n0.829188 0.170812 0.524639 Mn\n0.170812 0.829188 0.475361 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.163896 0.327791 0.250000 C\n0.836104 0.672209 0.750000 C\n0.672209 0.836104 0.250000 C\n0.327791 0.163896 0.750000 C\n0.163896 0.836104 0.250000 C\n0.836104 0.163896 0.750000 C\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Mn",
"C"
],
"chemical_system": "C-Lu-Mn",
"density": 8.515845919292477,
"density_atomic": 0.08547834726588678,
"volume": 514.7502426916926,
"volume_molar": 7.045223676667122,
"formula_full": "Lu4 Mn34 C6",
"formula_reduced": "Lu2Mn17C3",
"formula_anonymous": "A2B3C17",
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"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.41360323,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5439838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.335000Z",
"spacegroup": 194
},
{
"id": "mp-758721",
"created_at": "2022-09-04T14:44:05.597152Z",
"structure_string": "Li4 V8 P8 H20 O44\n1.0\n9.652784 0.000000 0.000000\n0.000000 9.786683 0.000000\n0.000000 7.545957 9.721617\nLi V P H O\n4 8 8 20 44\ndirect\n0.699342 0.532501 0.967584 Li\n0.800658 0.532501 0.467584 Li\n0.199342 0.467499 0.532416 Li\n0.300658 0.467499 0.032416 Li\n0.731031 0.287268 0.907152 V\n0.944515 0.969505 0.896874 V\n0.231031 0.712732 0.592848 V\n0.444515 0.030495 0.603126 V\n0.555485 0.969505 0.396874 V\n0.768969 0.287268 0.407152 V\n0.055485 0.030495 0.103126 V\n0.268969 0.712732 0.092848 V\n0.029939 0.349755 0.789896 P\n0.171260 0.828943 0.790368 P\n0.529939 0.650245 0.710104 P\n0.671260 0.171057 0.709632 P\n0.328740 0.828943 0.290368 P\n0.470061 0.349755 0.289896 P\n0.828740 0.171057 0.209632 P\n0.970061 0.650245 0.210104 P\n0.467717 0.169148 0.951610 H\n0.356697 0.338493 0.785202 H\n0.203845 0.040428 0.924077 H\n0.476182 0.925321 0.891257 H\n0.856697 0.661507 0.714798 H\n0.911049 0.805241 0.726538 H\n0.411049 0.194759 0.773462 H\n0.976182 0.074679 0.608743 H\n0.703845 0.959572 0.575923 H\n0.967717 0.830852 0.548390 H\n0.032283 0.169148 0.451610 H\n0.296155 0.040428 0.424077 H\n0.023818 0.925321 0.391257 H\n0.588951 0.805241 0.226538 H\n0.088951 0.194759 0.273462 H\n0.143303 0.338493 0.285202 H\n0.523818 0.074679 0.108743 H\n0.796155 0.959572 0.075923 H\n0.643303 0.661507 0.214798 H\n0.532283 0.830852 0.048390 H\n0.103524 0.262882 0.930420 O\n0.455995 0.836679 0.989644 O\n0.354986 0.213020 0.830794 O\n0.226433 0.697018 0.940872 O\n0.143429 0.942395 0.992980 O\n0.656984 0.275863 0.764631 O\n0.623367 0.514089 0.831531 O\n0.891643 0.434182 0.789277 O\n0.391643 0.565818 0.710723 O\n0.123367 0.485911 0.668469 O\n0.020756 0.888059 0.793869 O\n0.156984 0.724137 0.735369 O\n0.761273 0.009651 0.797147 O\n0.496026 0.782558 0.736866 O\n0.854986 0.786980 0.669206 O\n0.996026 0.217442 0.763134 O\n0.261273 0.990349 0.702853 O\n0.520757 0.111941 0.706131 O\n0.603524 0.737118 0.569580 O\n0.044005 0.836679 0.489644 O\n0.273567 0.697018 0.440872 O\n0.356571 0.942395 0.492980 O\n0.643429 0.057605 0.507020 O\n0.726433 0.302982 0.559128 O\n0.955995 0.163321 0.510356 O\n0.396476 0.262882 0.430420 O\n0.479244 0.888059 0.293869 O\n0.738727 0.009651 0.297147 O\n0.003974 0.782558 0.236866 O\n0.145014 0.213020 0.330794 O\n0.503974 0.217442 0.263134 O\n0.238727 0.990349 0.202853 O\n0.843016 0.275863 0.264631 O\n0.979244 0.111941 0.206131 O\n0.876633 0.514089 0.331531 O\n0.608357 0.434182 0.289277 O\n0.108357 0.565818 0.210723 O\n0.376633 0.485911 0.168469 O\n0.343016 0.724137 0.235369 O\n0.856571 0.057605 0.007020 O\n0.773567 0.302982 0.059128 O\n0.645014 0.786980 0.169206 O\n0.544005 0.163321 0.010356 O\n0.896476 0.737118 0.069580 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.544391965016202,
"density_atomic": 0.09146452205584168,
"volume": 918.3888803214389,
"volume_molar": 6.58412751156488,
"formula_full": "Li4 V8 P8 H20 O44",
"formula_reduced": "LiV2P2H5O11",
"formula_anonymous": "AB2C2D5E11",
"energy": -591.21463254,
"energy_per_atom": -7.038269435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -547.38663254,
"band_gap": 2.0013,
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"is_magnetic": true,
"total_magnetization": 16.0000442,
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"updated_at": "2021-11-28T01:36:27.707000Z",
"spacegroup": 14
}
]
}