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"structure_string": "Tl4 Cd4 I12\n1.0\n4.497421 0.000000 0.000000\n0.000000 10.395807 0.000000\n0.000000 0.000000 16.637704\nTl Cd I\n4 4 12\ndirect\n0.250000 0.452597 0.175346 Tl\n0.750000 0.547403 0.824654 Tl\n0.250000 0.952597 0.324654 Tl\n0.750000 0.047403 0.675346 Tl\n0.250000 0.167771 0.945953 Cd\n0.750000 0.832229 0.054047 Cd\n0.250000 0.667771 0.554047 Cd\n0.750000 0.332229 0.445953 Cd\n0.750000 0.481257 0.605300 I\n0.250000 0.518743 0.394700 I\n0.750000 0.981257 0.894700 I\n0.250000 0.018743 0.105300 I\n0.750000 0.335893 0.010295 I\n0.250000 0.664107 0.989705 I\n0.750000 0.835893 0.489705 I\n0.250000 0.164107 0.510295 I\n0.750000 0.210152 0.287906 I\n0.250000 0.789848 0.712094 I\n0.750000 0.710152 0.212094 I\n0.250000 0.289848 0.787906 I\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tl",
"Cd",
"I"
],
"chemical_system": "Cd-I-Tl",
"density": 5.955839094947377,
"density_atomic": 0.025710756219511136,
"volume": 777.8845487563913,
"volume_molar": 23.422651238200363,
"formula_full": "Tl4 Cd4 I12",
"formula_reduced": "TlCdI3",
"formula_anonymous": "ABC3",
"energy": -48.145107450000005,
"energy_per_atom": -2.4072553725000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.59710745,
"band_gap": 2.1776000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002936,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.061000Z",
"spacegroup": 62
},
{
"id": "mp-28189",
"created_at": "2022-09-04T14:39:10.777034Z",
"structure_string": "Fe2 Se2 Cl14\n1.0\n6.611850 0.000000 0.000000\n0.912014 8.481526 0.000000\n2.507310 0.536727 10.038708\nFe Se Cl\n2 2 14\ndirect\n0.493798 0.125978 0.126293 Fe\n0.752232 0.566067 0.549261 Fe\n0.959603 0.505009 0.083715 Se\n0.183704 0.948171 0.542256 Se\n0.939364 0.046679 0.442392 Cl\n0.991691 0.934482 0.746175 Cl\n0.319690 0.165991 0.560782 Cl\n0.702857 0.365820 0.692181 Cl\n0.822871 0.190622 0.077798 Cl\n0.277583 0.332267 0.205376 Cl\n0.470941 0.928334 0.282710 Cl\n0.424637 0.039573 0.952387 Cl\n0.078162 0.722890 0.121999 Cl\n0.171323 0.466131 0.889331 Cl\n0.688522 0.614373 0.013360 Cl\n0.080385 0.629230 0.514699 Cl\n0.533029 0.768094 0.635741 Cl\n0.693209 0.500088 0.358841 Cl\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"Se",
"Cl"
],
"chemical_system": "Cl-Fe-Se",
"density": 2.2593100799389814,
"density_atomic": 0.03197405318851095,
"volume": 562.9564664159574,
"volume_molar": 18.834461569495044,
"formula_full": "Fe2 Se2 Cl14",
"formula_reduced": "FeSeCl7",
"formula_anonymous": "ABC7",
"energy": -67.94563733,
"energy_per_atom": -3.7747576294444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.34963733,
"band_gap": 1.3187,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0006673,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.493000Z",
"spacegroup": 1
},
{
"id": "mp-1078876",
"created_at": "2022-09-04T14:39:26.260982Z",
"structure_string": "Er3 Sn3 Ir3\n1.0\n3.742063 -6.481443 0.000000\n3.742063 6.481443 0.000000\n0.000000 0.000000 3.914676\nEr Sn Ir\n3 3 3\ndirect\n0.407155 0.407155 0.500000 Er\n0.592845 0.000000 0.500000 Er\n0.000000 0.592845 0.500000 Er\n0.740886 0.740886 0.000000 Sn\n0.259114 0.000000 0.000000 Sn\n0.000000 0.259114 0.000000 Sn\n0.666667 0.333333 0.000000 Ir\n0.333333 0.666667 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Er",
"Sn",
"Ir"
],
"chemical_system": "Er-Ir-Sn",
"density": 12.544651168757527,
"density_atomic": 0.04739514863429501,
"volume": 189.89285315770954,
"volume_molar": 12.706238789263749,
"formula_full": "Er3 Sn3 Ir3",
"formula_reduced": "ErSnIr",
"formula_anonymous": "ABC",
"energy": -59.91188771,
"energy_per_atom": -6.656876412222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.91188771,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001048,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.558000Z",
"spacegroup": 189
}
]
}