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{
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{
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{
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{
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{
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"id": "mp-864955",
"created_at": "2022-09-04T14:43:44.318789Z",
"structure_string": "Mn2 Cr1 Co1\n1.0\n0.000000 2.874807 2.874807\n2.874807 0.000000 2.874807\n2.874807 2.874807 0.000000\nMn Cr Co\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Cr\n0.250001 0.250001 0.250001 Co\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"Co"
],
"chemical_system": "Co-Cr-Mn",
"density": 7.71618588818962,
"density_atomic": 0.0841790295378201,
"volume": 47.51777279878088,
"volume_molar": 7.153967909898941,
"formula_full": "Mn2 Cr1 Co1",
"formula_reduced": "Mn2CrCo",
"formula_anonymous": "ABC2",
"energy": -35.27955198,
"energy_per_atom": -8.819887995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.27955198,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.851048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.941000Z",
"spacegroup": 225
},
{
"id": "mp-1233933",
"created_at": "2022-09-04T14:48:00.663800Z",
"structure_string": "Mg1 Ti3 V5 O16\n1.0\n5.919935 -0.042299 -0.068379\n-2.997100 5.152545 0.022889\n-0.097659 -0.017608 9.428257\nMg Ti V O\n1 3 5 16\ndirect\n0.640969 0.815050 0.949116 Mg\n0.136978 0.808025 0.202068 Ti\n0.220746 0.341237 0.210313 Ti\n0.329749 0.159936 0.732418 Ti\n0.321660 0.659958 0.487601 V\n0.673416 0.886400 0.244541 V\n0.686533 0.333832 0.985232 V\n0.835611 0.171682 0.692705 V\n0.833717 0.658513 0.692724 V\n0.142973 0.820089 0.605742 O\n0.056413 0.532305 0.324331 O\n0.367900 0.695348 0.105994 O\n0.031912 0.014711 0.312315 O\n0.968702 0.981048 0.813929 O\n0.143926 0.319790 0.605600 O\n0.496676 0.978482 0.348506 O\n0.495349 0.540001 0.340661 O\n0.357741 0.176442 0.104078 O\n0.642102 0.818432 0.606529 O\n0.511874 0.475924 0.839630 O\n0.512430 0.024490 0.838619 O\n0.625143 0.310642 0.606827 O\n0.836028 0.683236 0.091499 O\n0.937748 0.464988 0.824714 O\n0.849956 0.162968 0.100031 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"V",
"O"
],
"chemical_system": "Mg-O-Ti-V",
"density": 3.935119778336056,
"density_atomic": 0.0873036731029294,
"volume": 286.35679475393283,
"volume_molar": 6.897923702362453,
"formula_full": "Mg1 Ti3 V5 O16",
"formula_reduced": "MgTi3V5O16",
"formula_anonymous": "AB3C5D16",
"energy": -220.49806924,
"energy_per_atom": -8.8199227696,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.00606924,
"band_gap": 1.0089,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.298000Z",
"spacegroup": 1
}
]
}