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"created_at": "2022-09-04T14:44:55.188854Z",
"structure_string": "Ag40 Te16 Br12\n1.0\n7.818473 -8.000252 0.000000\n7.818473 8.000252 0.000000\n0.000000 0.000000 13.955313\nAg Te Br\n40 16 12\ndirect\n0.832111 0.360648 0.100182 Ag\n0.374421 0.625579 0.250000 Ag\n0.848615 0.370834 0.634551 Ag\n0.848615 0.370834 0.865449 Ag\n0.398530 0.325217 0.644880 Ag\n0.325217 0.398530 0.144880 Ag\n0.937353 0.877800 0.750000 Ag\n0.167889 0.639352 0.899818 Ag\n0.639352 0.167889 0.399818 Ag\n0.858768 0.141232 0.750000 Ag\n0.360648 0.832111 0.600182 Ag\n0.179777 0.018175 0.073829 Ag\n0.981825 0.820223 0.426171 Ag\n0.398530 0.325217 0.855120 Ag\n0.360648 0.832111 0.899818 Ag\n0.151385 0.629166 0.134551 Ag\n0.625579 0.374421 0.750000 Ag\n0.820223 0.981825 0.573829 Ag\n0.122200 0.062647 0.750000 Ag\n0.141232 0.858768 0.250000 Ag\n0.370834 0.848615 0.365449 Ag\n0.018175 0.179777 0.573829 Ag\n0.629166 0.151385 0.865449 Ag\n0.981825 0.820223 0.073829 Ag\n0.877800 0.937353 0.250000 Ag\n0.370834 0.848615 0.134551 Ag\n0.601470 0.674783 0.355120 Ag\n0.151385 0.629166 0.365449 Ag\n0.325217 0.398530 0.355120 Ag\n0.167889 0.639352 0.600182 Ag\n0.179777 0.018175 0.426171 Ag\n0.629166 0.151385 0.634551 Ag\n0.820223 0.981825 0.926171 Ag\n0.674783 0.601470 0.644880 Ag\n0.639352 0.167889 0.100182 Ag\n0.062647 0.122200 0.250000 Ag\n0.674783 0.601470 0.855120 Ag\n0.018175 0.179777 0.926171 Ag\n0.832111 0.360648 0.399818 Ag\n0.601470 0.674783 0.144880 Ag\n0.690556 0.951746 0.750000 Te\n0.291731 0.524442 0.750000 Te\n0.379630 0.620370 0.450605 Te\n0.886482 0.113518 0.409855 Te\n0.951746 0.690556 0.250000 Te\n0.048254 0.309444 0.750000 Te\n0.475558 0.708269 0.750000 Te\n0.309444 0.048254 0.250000 Te\n0.620370 0.379630 0.549395 Te\n0.524442 0.291731 0.250000 Te\n0.886482 0.113518 0.090145 Te\n0.379630 0.620370 0.049395 Te\n0.113518 0.886482 0.909855 Te\n0.113518 0.886482 0.590145 Te\n0.620370 0.379630 0.950605 Te\n0.708269 0.475558 0.250000 Te\n0.249583 0.249583 0.500000 Br\n0.890998 0.635828 0.750000 Br\n0.249583 0.249583 0.000000 Br\n0.750417 0.750417 0.500000 Br\n0.109002 0.364172 0.250000 Br\n0.000000 0.500000 0.500000 Br\n0.750417 0.750417 0.000000 Br\n0.364172 0.109002 0.750000 Br\n0.000000 0.500000 0.000000 Br\n0.635828 0.890998 0.250000 Br\n0.500000 0.000000 0.500000 Br\n0.500000 0.000000 0.000000 Br\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ag",
"Te",
"Br"
],
"chemical_system": "Ag-Br-Te",
"density": 6.9579081584041775,
"density_atomic": 0.03895056194258206,
"volume": 1745.8027974086842,
"volume_molar": 15.460985566465972,
"formula_full": "Ag40 Te16 Br12",
"formula_reduced": "Ag10Te4Br3",
"formula_anonymous": "A3B4C10",
"energy": -208.57111242,
"energy_per_atom": -3.067222241470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.41111242,
"band_gap": 0.8722000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.987000Z",
"spacegroup": 63
},
{
"id": "mp-989737",
"created_at": "2022-09-04T14:45:14.737132Z",
"structure_string": "Ag3\n1.0\n7.254673 -1.473047 0.000000\n7.254673 1.473047 0.000000\n6.955573 0.000000 2.533800\nAg\n3\ndirect\n0.000000 0.000000 0.000000 Ag\n0.777719 0.777719 0.777719 Ag\n0.222281 0.222281 0.222281 Ag\n",
"nsites": 3,
"nelements": 1,
"elements": [
"Ag"
],
"chemical_system": "Ag",
"density": 9.922634874594548,
"density_atomic": 0.055396774902653004,
"volume": 54.15477715574246,
"volume_molar": 10.87092302861045,
"formula_full": "Ag3",
"formula_reduced": "Ag",
"formula_anonymous": "A",
"energy": -8.49766801,
"energy_per_atom": -2.8325560033333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.49766801,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.107000Z",
"spacegroup": 166
}
]
}