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{
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"created_at": "2022-09-04T14:45:28.436271Z",
"structure_string": "La2 Zn2 Cr2 W2 O12\n1.0\n5.697279 0.000000 0.000000\n0.000000 5.449039 0.000000\n0.000000 5.331406 7.879747\nLa Zn Cr W O\n2 2 2 2 12\ndirect\n0.289369 0.766468 0.246565 La\n0.710631 0.766468 0.746565 La\n0.728423 0.252342 0.244002 Zn\n0.271577 0.252342 0.744002 Zn\n0.246736 0.001078 0.499685 Cr\n0.753264 0.001078 0.999685 Cr\n0.235004 0.499499 0.999969 W\n0.764996 0.499499 0.499969 W\n0.776240 0.338439 0.753915 O\n0.025244 0.140397 0.064247 O\n0.052782 0.750205 0.452570 O\n0.551313 0.255461 0.054673 O\n0.557349 0.878073 0.434677 O\n0.277192 0.618035 0.749697 O\n0.223760 0.338439 0.253915 O\n0.974756 0.140397 0.564247 O\n0.947218 0.750205 0.952570 O\n0.448687 0.255461 0.554673 O\n0.442651 0.878073 0.934677 O\n0.722808 0.618035 0.249697 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Zn",
"Cr",
"W",
"O"
],
"chemical_system": "Cr-La-O-W-Zn",
"density": 7.278858411638762,
"density_atomic": 0.0817580111329303,
"volume": 244.62434595530965,
"volume_molar": 7.365811223329057,
"formula_full": "La2 Zn2 Cr2 W2 O12",
"formula_reduced": "LaZnCrWO6",
"formula_anonymous": "ABCDE6",
"energy": -166.01315409,
"energy_per_atom": -8.3006577045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.89515409,
"band_gap": 1.8891,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.999684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.275000Z",
"spacegroup": 7
},
{
"id": "mp-1516271",
"created_at": "2022-09-04T14:45:38.108669Z",
"structure_string": "Sr1 Nb1 Cr1 In1 O6\n1.0\n-0.000000 -3.993950 -3.993950\n3.993950 0.000000 -3.993950\n3.993950 -3.993950 -0.000000\nSr Nb Cr In O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Nb\n-0.000000 -0.000000 -0.000000 Cr\n0.250000 0.250000 0.250000 In\n0.750831 0.249169 0.249169 O\n0.249169 0.750831 0.750831 O\n0.750831 0.249169 0.750831 O\n0.249169 0.750831 0.249169 O\n0.750831 0.750831 0.249169 O\n0.249169 0.249169 0.750831 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Nb",
"Cr",
"In",
"O"
],
"chemical_system": "Cr-In-Nb-O-Sr",
"density": 5.777568342139168,
"density_atomic": 0.07848056723570063,
"volume": 127.42007801710974,
"volume_molar": 7.673416454692165,
"formula_full": "Sr1 Nb1 Cr1 In1 O6",
"formula_reduced": "SrNbCrInO6",
"formula_anonymous": "ABCDE6",
"energy": -79.42132488,
"energy_per_atom": -7.942132488,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.30032488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7947882,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.167000Z",
"spacegroup": 216
}
]
}