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"structure_string": "Te1 N2 Cl6\n1.0\n0.000000 5.251431 5.251431\n5.251431 0.000000 5.251431\n5.251431 5.251431 0.000000\nTe N Cl\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Te\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.774054 0.774054 0.225946 Cl\n0.225946 0.774054 0.225946 Cl\n0.774054 0.225946 0.225946 Cl\n0.225946 0.225946 0.774054 Cl\n0.774054 0.225946 0.774054 Cl\n0.225946 0.774054 0.774054 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Te",
"N",
"Cl"
],
"chemical_system": "Cl-N-Te",
"density": 2.111664188902468,
"density_atomic": 0.031072737999081456,
"volume": 289.6429661353322,
"volume_molar": 19.380785691232038,
"formula_full": "Te1 N2 Cl6",
"formula_reduced": "Te(NCl3)2",
"formula_anonymous": "AB2C6",
"energy": -26.70451961,
"energy_per_atom": -2.9671688455555554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.02051961,
"band_gap": 0.7061999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.000154,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.211000Z",
"spacegroup": 225
},
{
"id": "mp-759640",
"created_at": "2022-09-04T14:45:26.966470Z",
"structure_string": "Li4 Cu4 C4 O12\n1.0\n3.214614 0.000000 0.000000\n0.000000 4.809137 0.000000\n0.000000 0.961503 17.108748\nLi Cu C O\n4 4 4 12\ndirect\n0.202193 0.846059 0.082849 Li\n0.246574 0.190533 0.457418 Li\n0.797807 0.846059 0.582849 Li\n0.753426 0.190533 0.957418 Li\n0.060295 0.286809 0.277293 Cu\n0.559314 0.689564 0.234775 Cu\n0.939705 0.286809 0.777293 Cu\n0.440686 0.689564 0.734775 Cu\n0.717312 0.307434 0.122981 C\n0.186894 0.712287 0.382947 C\n0.282688 0.307434 0.622981 C\n0.813106 0.712287 0.882947 C\n0.596283 0.185260 0.062017 O\n0.910985 0.158401 0.177661 O\n0.651235 0.575733 0.129213 O\n0.121722 0.444748 0.375881 O\n0.344418 0.863287 0.323550 O\n0.099548 0.820398 0.447194 O\n0.403717 0.185260 0.562017 O\n0.089015 0.158401 0.677661 O\n0.348765 0.575733 0.629213 O\n0.878278 0.444748 0.875881 O\n0.655582 0.863287 0.823550 O\n0.900452 0.820398 0.947194 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-Li-O",
"density": 3.277115478787822,
"density_atomic": 0.09073963568290713,
"volume": 264.49301696415057,
"volume_molar": 6.6367257424799275,
"formula_full": "Li4 Cu4 C4 O12",
"formula_reduced": "LiCuCO3",
"formula_anonymous": "ABCD3",
"energy": -160.01259709,
"energy_per_atom": -6.667191545416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.76859709,
"band_gap": 1.5463,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.560000Z",
"spacegroup": 7
}
]
}