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"created_at": "2022-09-04T14:39:48.080056Z",
"structure_string": "La2 Mg2 Cr2 Mo2 O12\n1.0\n5.416797 0.008445 0.016193\n0.008731 5.555840 -0.002107\n0.019378 -0.003130 7.933090\nLa Mg Cr Mo O\n2 2 2 2 12\ndirect\n0.003921 0.959675 0.751254 La\n0.503439 0.540477 0.250080 La\n0.486846 0.451809 0.757898 Mg\n0.983195 0.050009 0.257742 Mg\n0.999666 0.501864 0.999697 Cr\n0.499714 0.999135 0.498864 Cr\n0.499439 0.005298 0.000567 Mo\n0.999497 0.494174 0.500193 Mo\n0.087388 0.437460 0.242588 O\n0.589200 0.070727 0.742102 O\n0.216183 0.222650 0.939230 O\n0.718684 0.273467 0.432533 O\n0.207247 0.202814 0.550802 O\n0.710862 0.294220 0.048877 O\n0.316550 0.692987 0.942562 O\n0.814516 0.804376 0.441089 O\n0.316172 0.687442 0.567050 O\n0.815957 0.811436 0.065745 O\n0.363977 0.963673 0.255852 O\n0.867542 0.536309 0.755280 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Mg",
"Cr",
"Mo",
"O"
],
"chemical_system": "Cr-La-Mg-Mo-O",
"density": 5.663640301511787,
"density_atomic": 0.08377214304228207,
"volume": 238.74284784508208,
"volume_molar": 7.188715175831735,
"formula_full": "La2 Mg2 Cr2 Mo2 O12",
"formula_reduced": "LaMgCrMoO6",
"formula_anonymous": "ABCDE6",
"energy": -168.03130255000002,
"energy_per_atom": -8.401565127500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.38530255,
"band_gap": 1.4102000000000006,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0146874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.710000Z",
"spacegroup": 7
},
{
"id": "mp-1519815",
"created_at": "2022-09-04T14:39:41.444540Z",
"structure_string": "Sr1 Ca1 Nb1 W1 O6\n1.0\n-0.000000 -4.103132 -4.103132\n4.103132 0.000000 -4.103132\n4.103132 -4.103132 0.000000\nSr Ca Nb W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n-0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 W\n0.756509 0.243491 0.243491 O\n0.243491 0.756509 0.756509 O\n0.756509 0.243491 0.756509 O\n0.243491 0.756509 0.243491 O\n0.756509 0.756509 0.243491 O\n0.243491 0.243491 0.756509 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Nb",
"W",
"O"
],
"chemical_system": "Ca-Nb-O-Sr-W",
"density": 6.014857296327155,
"density_atomic": 0.07238082656316061,
"volume": 138.15813489327658,
"volume_molar": 8.320077354663791,
"formula_full": "Sr1 Ca1 Nb1 W1 O6",
"formula_reduced": "SrCaNbWO6",
"formula_anonymous": "ABCDE6",
"energy": -84.60932432,
"energy_per_atom": -8.460932432,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.04932432,
"band_gap": 0.6203000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.581000Z",
"spacegroup": 216
}
]
}