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"created_at": "2022-09-04T14:43:58.251569Z",
"structure_string": "Eu8 Cu4 S12\n1.0\n3.939971 0.000000 0.000000\n0.000000 10.659251 0.000000\n0.000000 0.000000 12.623285\nEu Cu S\n8 4 12\ndirect\n0.250000 0.283223 0.501336 Eu\n0.250000 0.783223 0.998664 Eu\n0.750000 0.716777 0.498664 Eu\n0.750000 0.216777 0.001336 Eu\n0.250000 0.516751 0.236835 Eu\n0.250000 0.016751 0.263165 Eu\n0.750000 0.483249 0.763165 Eu\n0.750000 0.983249 0.736835 Eu\n0.250000 0.732617 0.723901 Cu\n0.250000 0.232617 0.776099 Cu\n0.750000 0.267383 0.276099 Cu\n0.750000 0.767383 0.223901 Cu\n0.250000 0.557512 0.612020 S\n0.250000 0.057512 0.887980 S\n0.750000 0.442488 0.387980 S\n0.750000 0.942488 0.112020 S\n0.250000 0.890368 0.599146 S\n0.250000 0.390368 0.900854 S\n0.750000 0.109632 0.400854 S\n0.750000 0.609632 0.099146 S\n0.250000 0.760479 0.329005 S\n0.250000 0.260479 0.170995 S\n0.750000 0.239521 0.670995 S\n0.750000 0.739521 0.829005 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Eu",
"Cu",
"S"
],
"chemical_system": "Cu-Eu-S",
"density": 5.8093166307253785,
"density_atomic": 0.04527090120115049,
"volume": 530.1418651544334,
"volume_molar": 13.302453894703905,
"formula_full": "Eu8 Cu4 S12",
"formula_reduced": "Eu2CuS3",
"formula_anonymous": "AB2C3",
"energy": -191.40193227,
"energy_per_atom": -7.97508051125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.36593227,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.0002336,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.229000Z",
"spacegroup": 62
},
{
"id": "mp-769530",
"created_at": "2022-09-04T14:43:58.254403Z",
"structure_string": "Li6 Mn8 Fe4 O24\n1.0\n5.930804 0.000000 0.000000\n-2.927132 5.175145 0.000000\n-0.022150 -0.317297 14.447669\nLi Mn Fe O\n6 8 4 24\ndirect\n0.335312 0.678773 0.704959 Li\n0.014117 0.006930 0.628341 Li\n0.332076 0.654085 0.961332 Li\n0.667924 0.345915 0.038668 Li\n0.664688 0.321227 0.295041 Li\n0.985883 0.993070 0.371659 Li\n0.676338 0.346629 0.666434 Mn\n0.336740 0.168765 0.832749 Mn\n0.836959 0.669089 0.833885 Mn\n0.163041 0.330911 0.166115 Mn\n0.663260 0.831235 0.167251 Mn\n0.323662 0.653371 0.333566 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.164025 0.830702 0.166717 Fe\n0.835975 0.169298 0.833283 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.128712 0.825427 0.919567 O\n0.153875 0.289783 0.916373 O\n0.523354 0.051193 0.748250 O\n0.547146 0.515813 0.747820 O\n0.666457 0.347824 0.901797 O\n0.296718 0.152460 0.086285 O\n0.970948 0.493659 0.754483 O\n0.004937 0.989221 0.765076 O\n0.333543 0.652176 0.098203 O\n0.703282 0.847540 0.913715 O\n0.029052 0.506341 0.245517 O\n0.452854 0.484187 0.252180 O\n0.476646 0.948807 0.251750 O\n0.168459 0.799899 0.418731 O\n0.171391 0.364919 0.419308 O\n0.871288 0.174573 0.080433 O\n0.846125 0.710217 0.083627 O\n0.622887 0.806080 0.415288 O\n0.322198 0.665670 0.570306 O\n0.995063 0.010779 0.234924 O\n0.677802 0.334330 0.429694 O\n0.377113 0.193920 0.584712 O\n0.828609 0.635081 0.580692 O\n0.831541 0.200101 0.581269 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.076148718824262,
"density_atomic": 0.0947142692130418,
"volume": 443.4389912836572,
"volume_molar": 6.358219104720469,
"formula_full": "Li6 Mn8 Fe4 O24",
"formula_reduced": "Li3Mn4(FeO6)2",
"formula_anonymous": "A2B3C4D12",
"energy": -321.03713579,
"energy_per_atom": -7.643741328333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.18113579,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.110000Z",
"spacegroup": 2
}
]
}