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"created_at": "2022-09-04T14:39:59.535455Z",
"structure_string": "Mg8 B8 O20\n1.0\n3.156788 0.000000 0.000000\n0.000000 9.318915 0.000000\n0.000000 3.248118 12.052244\nMg B O\n8 8 20\ndirect\n0.216239 0.854043 0.644155 Mg\n0.783761 0.145957 0.355845 Mg\n0.283761 0.854043 0.144155 Mg\n0.751732 0.602392 0.563105 Mg\n0.248268 0.397608 0.436895 Mg\n0.748268 0.602392 0.063105 Mg\n0.716239 0.145957 0.855845 Mg\n0.251732 0.397608 0.936895 Mg\n0.180544 0.856747 0.908950 B\n0.319456 0.856747 0.408950 B\n0.819456 0.143253 0.091050 B\n0.170107 0.331443 0.190163 B\n0.829893 0.668557 0.809837 B\n0.670107 0.668557 0.309837 B\n0.329893 0.331443 0.690163 B\n0.680544 0.143253 0.591050 B\n0.726324 0.679282 0.702013 O\n0.441505 0.797745 0.318947 O\n0.773676 0.679282 0.202013 O\n0.058495 0.797745 0.818947 O\n0.716393 0.994215 0.612607 O\n0.250402 0.445549 0.598124 O\n0.216393 0.005785 0.887393 O\n0.250079 0.758885 0.511000 O\n0.273676 0.320718 0.297987 O\n0.783607 0.994215 0.112607 O\n0.558495 0.202255 0.681053 O\n0.249921 0.758885 0.011000 O\n0.749598 0.554451 0.401876 O\n0.941505 0.202255 0.181053 O\n0.249598 0.445549 0.098124 O\n0.750079 0.241115 0.989000 O\n0.750402 0.554451 0.901876 O\n0.226324 0.320718 0.797987 O\n0.283607 0.005785 0.387393 O\n0.749921 0.241115 0.489000 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O",
"density": 2.814389372959299,
"density_atomic": 0.10153688080822953,
"volume": 354.55097412330804,
"volume_molar": 5.9309885354602185,
"formula_full": "Mg8 B8 O20",
"formula_reduced": "Mg2B2O5",
"formula_anonymous": "A2B2C5",
"energy": -273.92329183,
"energy_per_atom": -7.608980328611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.18329183,
"band_gap": 5.1713000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002667,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.763000Z",
"spacegroup": 14
},
{
"id": "mp-765981",
"created_at": "2022-09-04T14:39:49.972606Z",
"structure_string": "Li2 V2 Fe2 P8 O28\n1.0\n2.731566 -0.029958 6.736456\n-0.063789 8.169646 -0.044045\n-7.052095 0.030651 6.552283\nLi V Fe P O\n2 2 2 8 28\ndirect\n0.583654 0.372175 0.739031 Li\n0.083654 0.372175 0.239031 Li\n0.973084 0.512623 0.750719 V\n0.473084 0.512623 0.250719 V\n0.032660 0.002746 0.234683 Fe\n0.532660 0.002746 0.734683 Fe\n0.456073 0.187512 0.054325 P\n0.956073 0.187512 0.554325 P\n0.160783 0.782029 0.928703 P\n0.660783 0.782029 0.428703 P\n0.832979 0.287282 0.065859 P\n0.332979 0.287282 0.565859 P\n0.547236 0.691361 0.930069 P\n0.047236 0.691361 0.430069 P\n0.420961 0.346591 0.403184 O\n0.920961 0.346591 0.903184 O\n0.523153 0.679250 0.372995 O\n0.023153 0.679250 0.872995 O\n0.319417 0.051690 0.138056 O\n0.819417 0.051690 0.638056 O\n0.384758 0.356672 0.125790 O\n0.884758 0.356672 0.625790 O\n0.526939 0.666736 0.094347 O\n0.026939 0.666736 0.594347 O\n0.743976 0.432308 0.169590 O\n0.243976 0.432308 0.669590 O\n0.663516 0.155492 0.077773 O\n0.163516 0.155492 0.577773 O\n0.334115 0.650773 0.921895 O\n0.834115 0.650773 0.421895 O\n0.254124 0.928721 0.829937 O\n0.754124 0.928721 0.329937 O\n0.498079 0.195251 0.887156 O\n0.998079 0.195251 0.387156 O\n0.608195 0.864702 0.878642 O\n0.108195 0.864702 0.378642 O\n0.679331 0.559535 0.830270 O\n0.179331 0.559535 0.330270 O\n0.484495 0.202284 0.614989 O\n0.984495 0.202284 0.114989 O\n0.555757 0.824170 0.590778 O\n0.055757 0.824170 0.090778 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Li",
"V",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-V",
"density": 2.8692956538511654,
"density_atomic": 0.07860793483000127,
"volume": 534.2972066475204,
"volume_molar": 7.6609833002527985,
"formula_full": "Li2 V2 Fe2 P8 O28",
"formula_reduced": "LiVFe(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -328.65338171,
"energy_per_atom": -7.825080516904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.50538171,
"band_gap": 1.3513,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.91e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.904000Z",
"spacegroup": 1
}
]
}