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{
"id": "mp-759518",
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{
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{
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"created_at": "2022-09-04T14:44:21.766810Z",
"structure_string": "Nb20 Ge16\n1.0\n6.778209 0.000000 0.000000\n0.000000 6.844530 0.000000\n0.000000 0.000000 13.244574\nNb Ge\n20 16\ndirect\n0.019532 0.324768 0.913826 Nb\n0.519532 0.175232 0.586174 Nb\n0.480468 0.824768 0.086174 Nb\n0.980468 0.675232 0.413826 Nb\n0.019532 0.324768 0.586174 Nb\n0.519532 0.175232 0.913826 Nb\n0.480468 0.824768 0.413826 Nb\n0.980468 0.675232 0.086174 Nb\n0.846394 0.835775 0.875527 Nb\n0.346394 0.664225 0.624473 Nb\n0.653606 0.335775 0.124473 Nb\n0.153606 0.164225 0.375527 Nb\n0.153606 0.164225 0.124473 Nb\n0.653606 0.335775 0.375527 Nb\n0.346394 0.664225 0.875527 Nb\n0.846394 0.835775 0.624473 Nb\n0.172057 0.991852 0.750000 Nb\n0.672057 0.508148 0.750000 Nb\n0.327943 0.491852 0.250000 Nb\n0.827943 0.008148 0.250000 Nb\n0.689249 0.534623 0.958815 Ge\n0.189249 0.965377 0.541185 Ge\n0.810751 0.034623 0.041185 Ge\n0.310751 0.465377 0.458815 Ge\n0.310751 0.465377 0.041185 Ge\n0.810751 0.034623 0.458815 Ge\n0.189249 0.965377 0.958815 Ge\n0.689249 0.534623 0.541185 Ge\n0.318778 0.339636 0.750000 Ge\n0.818778 0.160364 0.750000 Ge\n0.181222 0.839636 0.250000 Ge\n0.681222 0.660364 0.250000 Ge\n0.046208 0.603739 0.750000 Ge\n0.546208 0.896261 0.750000 Ge\n0.453792 0.103739 0.250000 Ge\n0.953792 0.396261 0.250000 Ge\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Nb",
"Ge"
],
"chemical_system": "Ge-Nb",
"density": 8.162295603482098,
"density_atomic": 0.058587628551301604,
"volume": 614.4641947485039,
"volume_molar": 10.27886075765429,
"formula_full": "Nb20 Ge16",
"formula_reduced": "Nb5Ge4",
"formula_anonymous": "A4B5",
"energy": -290.33071421,
"energy_per_atom": -8.06474206138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.33071421,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019164,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.170000Z",
"spacegroup": 62
},
{
"id": "mp-1174999",
"created_at": "2022-09-04T14:44:21.779556Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.983757 0.000000 0.000000\n-2.332406 -4.404357 0.000000\n-1.838576 0.292776 -9.640439\nLi Mn Co O\n7 2 3 12\ndirect\n0.753638 0.998000 0.251687 Li\n0.583252 0.658941 0.747511 Li\n0.420630 0.340714 0.256065 Li\n0.078647 0.661298 0.251515 Li\n0.917503 0.341256 0.748160 Li\n0.246074 0.998770 0.744868 Li\n0.833347 0.667167 0.500043 Li\n0.998768 0.998686 0.999415 Mn\n0.500930 0.998512 0.500070 Mn\n0.666674 0.334495 0.000464 Co\n0.334537 0.667148 0.999985 Co\n0.166242 0.333132 0.499960 Co\n0.015797 0.317525 0.114832 O\n0.884930 0.037222 0.610311 O\n0.681879 0.641442 0.118558 O\n0.354825 0.976292 0.114892 O\n0.236097 0.674410 0.609662 O\n0.512915 0.312537 0.612193 O\n0.426634 0.651822 0.390253 O\n0.322510 0.361340 0.886517 O\n0.150307 0.024332 0.387243 O\n0.788951 0.300578 0.390442 O\n0.643900 0.021079 0.884100 O\n0.981012 0.683303 0.881254 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.137461942252845,
"density_atomic": 0.11341619110470207,
"volume": 211.6099982395282,
"volume_molar": 5.309771648424129,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -155.22139178,
"energy_per_atom": -6.467557990833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.72739178,
"band_gap": 0.4228999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2607403,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.455000Z",
"spacegroup": 1
}
]
}