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{
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"structure_string": "Li4 Mn4 P16 O48\n1.0\n13.052496 0.000000 0.000000\n0.000000 7.371036 0.000000\n0.000000 7.291665 9.466607\nLi Mn P O\n4 4 16 48\ndirect\n0.212459 0.952000 0.025525 Li\n0.712459 0.048000 0.474475 Li\n0.287541 0.952000 0.525525 Li\n0.787541 0.048000 0.974475 Li\n0.288948 0.564703 0.431091 Mn\n0.788948 0.435297 0.068909 Mn\n0.211052 0.564703 0.931091 Mn\n0.711052 0.435297 0.568909 Mn\n0.622081 0.819706 0.255908 P\n0.126598 0.417592 0.695926 P\n0.907397 0.460371 0.708552 P\n0.902110 0.064738 0.229853 P\n0.402110 0.935262 0.270147 P\n0.407397 0.539629 0.791448 P\n0.626598 0.582408 0.804074 P\n0.122081 0.180294 0.244092 P\n0.877919 0.819706 0.755908 P\n0.373402 0.417592 0.195926 P\n0.592603 0.460371 0.208552 P\n0.597890 0.064738 0.729853 P\n0.097890 0.935262 0.770147 P\n0.092603 0.539629 0.291448 P\n0.873402 0.582408 0.304074 P\n0.377919 0.180294 0.744092 P\n0.877846 0.813189 0.294024 O\n0.895469 0.212108 0.825881 O\n0.416066 0.398217 0.731267 O\n0.325060 0.840625 0.220275 O\n0.693788 0.966885 0.136550 O\n0.135704 0.355436 0.839299 O\n0.649885 0.734905 0.403169 O\n0.892691 0.237303 0.067831 O\n0.514320 0.960360 0.213982 O\n0.015544 0.526973 0.625810 O\n0.206310 0.566904 0.584853 O\n0.328024 0.426113 0.910126 O\n0.828024 0.573887 0.589874 O\n0.014320 0.039640 0.286018 O\n0.706310 0.433096 0.915147 O\n0.392691 0.762697 0.432169 O\n0.515544 0.473027 0.874190 O\n0.149885 0.265095 0.096831 O\n0.635704 0.644564 0.660701 O\n0.193788 0.033115 0.363450 O\n0.825060 0.159375 0.279725 O\n0.916066 0.601783 0.768733 O\n0.377846 0.186811 0.205976 O\n0.395469 0.787892 0.674119 O\n0.604531 0.212108 0.325881 O\n0.622154 0.813189 0.794024 O\n0.083934 0.398217 0.231267 O\n0.174940 0.840625 0.720275 O\n0.806212 0.966885 0.636550 O\n0.364296 0.355436 0.339299 O\n0.850115 0.734905 0.903169 O\n0.484456 0.526973 0.125810 O\n0.607309 0.237303 0.567831 O\n0.293690 0.566904 0.084853 O\n0.985680 0.960360 0.713982 O\n0.171976 0.426113 0.410126 O\n0.671976 0.573887 0.089874 O\n0.793690 0.433096 0.415147 O\n0.984456 0.473027 0.374190 O\n0.485680 0.039640 0.786018 O\n0.107309 0.762697 0.932169 O\n0.350115 0.265095 0.596831 O\n0.864296 0.644564 0.160701 O\n0.306212 0.033115 0.863450 O\n0.674940 0.159375 0.779725 O\n0.583934 0.601783 0.268733 O\n0.104531 0.787892 0.174119 O\n0.122154 0.186811 0.705976 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.754967842666509,
"density_atomic": 0.07905257980979404,
"volume": 910.7862156205018,
"volume_molar": 7.617892767686629,
"formula_full": "Li4 Mn4 P16 O48",
"formula_reduced": "LiMn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -547.7695142,
"energy_per_atom": -7.607909919444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -508.1215142,
"band_gap": 1.1233,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9990602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:59.564000Z",
"spacegroup": 14
},
{
"id": "mp-1227328",
"created_at": "2022-09-04T14:48:31.187809Z",
"structure_string": "Ca1 B2 C6\n1.0\n0.000000 4.462050 4.524186\n2.583611 0.000000 4.524186\n2.583611 4.462050 0.000000\nCa B C\n1 2 6\ndirect\n0.000861 0.000861 0.999139 Ca\n0.090548 0.576845 0.423155 B\n0.576845 0.090548 0.909452 B\n0.082036 0.082036 0.417964 C\n0.582036 0.582036 0.917964 C\n0.921183 0.921183 0.578817 C\n0.421183 0.421183 0.078817 C\n0.913943 0.411418 0.588582 C\n0.411418 0.913943 0.086057 C\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"B",
"C"
],
"chemical_system": "B-C-Ca",
"density": 2.1293987234898135,
"density_atomic": 0.08628007319078172,
"volume": 104.31145532409646,
"volume_molar": 6.979758520468448,
"formula_full": "Ca1 B2 C6",
"formula_reduced": "Ca(BC3)2",
"formula_anonymous": "AB2C6",
"energy": -72.12621296,
"energy_per_atom": -8.014023662222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -72.12621296,
"band_gap": 0.6533999999999995,
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"is_magnetic": false,
"total_magnetization": 2.83e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:59.103000Z",
"spacegroup": 42
}
]
}