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"structure_string": "Mg1 Co3 C1\n1.0\n3.777856 0.000000 0.000000\n0.000000 3.777856 0.000000\n0.000000 0.000000 3.777856\nMg Co C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mg",
"Co",
"C"
],
"chemical_system": "C-Co-Mg",
"density": 6.563379205695094,
"density_atomic": 0.09273289208611211,
"volume": 53.91830112833083,
"volume_molar": 6.494071978697502,
"formula_full": "Mg1 Co3 C1",
"formula_reduced": "MgCo3C",
"formula_anonymous": "ABC3",
"energy": -32.50166877,
"energy_per_atom": -6.500333754000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.50166877,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0396144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.449000Z",
"spacegroup": 221
},
{
"id": "mp-772087",
"created_at": "2022-09-04T14:47:06.093631Z",
"structure_string": "Er6 Sb10 O24\n1.0\n-5.425721 5.425721 5.425721\n5.425721 -5.425721 5.425721\n5.425721 5.425721 -5.425721\nEr Sb O\n6 10 24\ndirect\n0.750000 0.250000 0.500000 Er\n0.750000 0.500000 0.250000 Er\n0.500000 0.250000 0.750000 Er\n0.500000 0.750000 0.250000 Er\n0.250000 0.750000 0.500000 Er\n0.250000 0.500000 0.750000 Er\n0.516809 0.000000 0.000000 Sb\n0.283839 0.000000 0.283839 Sb\n0.283839 0.283839 0.000000 Sb\n0.716161 0.000000 0.716161 Sb\n0.716161 0.716161 0.000000 Sb\n0.000000 0.516809 0.000000 Sb\n0.000000 0.000000 0.516809 Sb\n0.483191 0.483191 0.483191 Sb\n0.000000 0.283839 0.283839 Sb\n0.000000 0.716161 0.716161 Sb\n0.481189 0.000000 0.202385 O\n0.481189 0.202385 0.000000 O\n0.702510 0.500509 0.000000 O\n0.702510 0.000000 0.500509 O\n0.797998 0.297490 0.297490 O\n0.499492 0.499492 0.202002 O\n0.499492 0.202002 0.499492 O\n0.500509 0.702510 0.000000 O\n0.500509 0.000000 0.702510 O\n0.721196 0.518811 0.518811 O\n0.797615 0.278804 0.797615 O\n0.797615 0.797615 0.278804 O\n0.202385 0.481189 0.000000 O\n0.202385 0.000000 0.481189 O\n0.518811 0.721196 0.518811 O\n0.518811 0.518811 0.721196 O\n0.000000 0.481189 0.202385 O\n0.000000 0.202385 0.481189 O\n0.297490 0.797998 0.297490 O\n0.297490 0.297490 0.797998 O\n0.202002 0.499492 0.499492 O\n0.000000 0.702510 0.500509 O\n0.000000 0.500509 0.702510 O\n0.278804 0.797615 0.797615 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Er",
"Sb",
"O"
],
"chemical_system": "Er-O-Sb",
"density": 6.770920789805155,
"density_atomic": 0.06260768226794163,
"volume": 638.8992301106484,
"volume_molar": 9.618852737954889,
"formula_full": "Er6 Sb10 O24",
"formula_reduced": "Er3Sb5O12",
"formula_anonymous": "A3B5C12",
"energy": -294.44503744,
"energy_per_atom": -7.3611259360000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.95703744,
"band_gap": 3.1169,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.925000Z",
"spacegroup": 217
}
]
}