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"structure_string": "Li2 Ti6 P6 O26\n1.0\n6.387979 0.000000 0.000000\n0.000000 7.653761 0.000000\n0.000000 1.711490 10.374005\nLi Ti P O\n2 6 6 26\ndirect\n0.750000 0.396520 0.137687 Li\n0.250000 0.603480 0.862313 Li\n0.250000 0.641524 0.195506 Ti\n0.750000 0.358476 0.804494 Ti\n0.250000 0.213824 0.443407 Ti\n0.500000 0.000000 0.000000 Ti\n0.750000 0.786176 0.556593 Ti\n0.000000 0.000000 0.000000 Ti\n0.250000 0.778893 0.483727 P\n0.750000 0.221107 0.516273 P\n0.250000 0.269650 0.766307 P\n0.750000 0.730350 0.233693 P\n0.750000 0.692976 0.878821 P\n0.250000 0.307024 0.121179 P\n0.750000 0.651818 0.737634 O\n0.554101 0.259011 0.431871 O\n0.250000 0.221866 0.629988 O\n0.548056 0.792366 0.904214 O\n0.750000 0.333703 0.623967 O\n0.750000 0.136992 0.902547 O\n0.250000 0.666297 0.376033 O\n0.048056 0.207634 0.095786 O\n0.250000 0.980477 0.419820 O\n0.750000 0.019523 0.580180 O\n0.060341 0.383347 0.792898 O\n0.250000 0.863008 0.097453 O\n0.560341 0.616653 0.207102 O\n0.750000 0.500652 0.955224 O\n0.750000 0.778134 0.370012 O\n0.451944 0.207634 0.095786 O\n0.945899 0.259011 0.431871 O\n0.445899 0.740989 0.568129 O\n0.439659 0.383347 0.792898 O\n0.250000 0.348182 0.262366 O\n0.750000 0.905790 0.131280 O\n0.250000 0.094210 0.868720 O\n0.939659 0.616653 0.207102 O\n0.951944 0.792366 0.904214 O\n0.054101 0.740989 0.568129 O\n0.250000 0.499348 0.044776 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.9560324595016505,
"density_atomic": 0.07886333922365851,
"volume": 507.2065219881058,
"volume_molar": 7.636172674506022,
"formula_full": "Li2 Ti6 P6 O26",
"formula_reduced": "LiTi3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -331.82678165000004,
"energy_per_atom": -8.295669541250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.96478165,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002712,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.830000Z",
"spacegroup": 11
},
{
"id": "mp-1012835",
"created_at": "2022-09-04T14:40:42.265485Z",
"structure_string": "Sm2 Cu2 W4 O16\n1.0\n7.230843 0.000000 0.000000\n-0.079294 7.400111 0.000000\n-3.295704 -3.062490 5.897436\nSm Cu W O\n2 2 4 16\ndirect\n0.825131 0.716028 0.558612 Sm\n0.174869 0.283972 0.441388 Sm\n0.262117 0.719903 0.133526 Cu\n0.737883 0.280097 0.866474 Cu\n0.737403 0.701294 0.982743 W\n0.262597 0.298706 0.017257 W\n0.349698 0.888470 0.706193 W\n0.650302 0.111530 0.293807 W\n0.446565 0.553812 0.248191 O\n0.553435 0.446188 0.751809 O\n0.968756 0.702014 0.932654 O\n0.031244 0.297986 0.067346 O\n0.818204 0.664082 0.230554 O\n0.181796 0.335918 0.769446 O\n0.180032 0.629275 0.555188 O\n0.819968 0.370725 0.444812 O\n0.288289 0.963227 0.485399 O\n0.711711 0.036773 0.514601 O\n0.135933 0.984706 0.792261 O\n0.864067 0.015294 0.207739 O\n0.484040 0.829663 0.019530 O\n0.515960 0.170337 0.980470 O\n0.613880 0.811927 0.739808 O\n0.386120 0.188073 0.260192 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sm",
"Cu",
"W",
"O"
],
"chemical_system": "Cu-O-Sm-W",
"density": 7.4677675481289345,
"density_atomic": 0.07605378612623986,
"volume": 315.56614367840905,
"volume_molar": 7.918265568007349,
"formula_full": "Sm2 Cu2 W4 O16",
"formula_reduced": "SmCu(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -205.26289037,
"energy_per_atom": -8.552620432083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.51889037,
"band_gap": 1.2274999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001457,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.260000Z",
"spacegroup": 2
}
]
}