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{
"id": "mp-1186785",
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{
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{
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{
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{
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{
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"id": "mp-560637",
"created_at": "2022-09-04T14:41:54.823143Z",
"structure_string": "Ga8 S40 N40 Cl32\n1.0\n9.936148 0.000000 0.000000\n0.000000 14.389050 0.000000\n0.000000 0.000000 21.454158\nGa S N Cl\n8 40 40 32\ndirect\n0.534105 0.250000 0.618912 Ga\n0.445802 0.250000 0.129764 Ga\n0.554198 0.750000 0.870236 Ga\n0.465895 0.750000 0.381088 Ga\n0.945802 0.250000 0.370236 Ga\n0.965895 0.750000 0.118912 Ga\n0.034105 0.250000 0.881088 Ga\n0.054198 0.750000 0.629764 Ga\n0.927209 0.392633 0.546587 S\n0.300768 0.008382 0.479492 S\n0.981544 0.601795 0.322019 S\n0.295788 0.530452 0.771948 S\n0.089010 0.604504 0.868824 S\n0.704212 0.469548 0.228052 S\n0.199232 0.991618 0.979492 S\n0.981544 0.898205 0.322019 S\n0.589010 0.604504 0.631176 S\n0.481544 0.898205 0.177981 S\n0.572791 0.892633 0.046587 S\n0.018456 0.398205 0.677981 S\n0.427209 0.392633 0.953413 S\n0.300768 0.491618 0.479492 S\n0.589010 0.895496 0.631176 S\n0.795788 0.969548 0.728052 S\n0.204212 0.469548 0.271948 S\n0.072791 0.607367 0.453413 S\n0.800768 0.491618 0.020508 S\n0.199232 0.508382 0.979492 S\n0.072791 0.892633 0.453413 S\n0.910990 0.104504 0.131176 S\n0.481544 0.601795 0.177981 S\n0.295788 0.969548 0.771948 S\n0.795788 0.530452 0.728052 S\n0.518456 0.398205 0.822019 S\n0.927209 0.107367 0.546587 S\n0.699232 0.508382 0.520508 S\n0.800768 0.008382 0.020508 S\n0.572791 0.607367 0.046587 S\n0.410990 0.104504 0.368824 S\n0.089010 0.895496 0.868824 S\n0.204212 0.030452 0.271948 S\n0.699232 0.991618 0.520508 S\n0.410990 0.395496 0.368824 S\n0.910990 0.395496 0.131176 S\n0.518456 0.101795 0.822019 S\n0.018456 0.101795 0.677981 S\n0.427209 0.107367 0.953413 S\n0.704212 0.030452 0.228052 S\n0.687894 0.567238 0.681649 N\n0.313653 0.466242 0.936059 N\n0.812106 0.432762 0.181649 N\n0.485929 0.872488 0.106336 N\n0.812106 0.067238 0.181649 N\n0.606614 0.572889 0.561030 N\n0.410925 0.465457 0.794626 N\n0.187894 0.567238 0.818351 N\n0.187894 0.932762 0.818351 N\n0.393386 0.072889 0.438970 N\n0.186347 0.966242 0.436059 N\n0.014071 0.372488 0.606336 N\n0.813653 0.466242 0.563941 N\n0.910925 0.465457 0.705374 N\n0.687894 0.932762 0.681649 N\n0.089075 0.534543 0.294626 N\n0.985929 0.627512 0.393664 N\n0.106614 0.927111 0.938970 N\n0.014071 0.127512 0.606336 N\n0.893386 0.072889 0.061030 N\n0.312106 0.067238 0.318351 N\n0.686347 0.533758 0.063941 N\n0.589075 0.965457 0.205374 N\n0.985929 0.872488 0.393664 N\n0.514071 0.127512 0.893664 N\n0.485929 0.627512 0.106336 N\n0.589075 0.534543 0.205374 N\n0.106614 0.572889 0.938970 N\n0.312106 0.432762 0.318351 N\n0.089075 0.965457 0.294626 N\n0.606614 0.927111 0.561030 N\n0.893386 0.427111 0.061030 N\n0.410925 0.034543 0.794626 N\n0.813653 0.033758 0.563941 N\n0.910925 0.034543 0.705374 N\n0.514071 0.372488 0.893664 N\n0.313653 0.033758 0.936059 N\n0.393386 0.427111 0.438970 N\n0.186347 0.533758 0.436059 N\n0.686347 0.966242 0.063941 N\n0.127579 0.250000 0.974541 Cl\n0.589497 0.875984 0.369601 Cl\n0.121536 0.250000 0.433399 Cl\n0.627579 0.250000 0.525459 Cl\n0.589497 0.624016 0.369601 Cl\n0.983771 0.750000 0.727090 Cl\n0.325708 0.376762 0.111944 Cl\n0.372421 0.750000 0.474541 Cl\n0.674292 0.623238 0.888056 Cl\n0.197247 0.250000 0.810735 Cl\n0.302753 0.750000 0.310735 Cl\n0.802753 0.750000 0.189265 Cl\n0.878464 0.750000 0.566601 Cl\n0.516229 0.250000 0.227090 Cl\n0.089497 0.624016 0.130399 Cl\n0.825708 0.123238 0.388056 Cl\n0.674292 0.876762 0.888056 Cl\n0.174292 0.623238 0.611944 Cl\n0.483771 0.750000 0.772910 Cl\n0.872421 0.750000 0.025459 Cl\n0.174292 0.876762 0.611944 Cl\n0.089497 0.875984 0.130399 Cl\n0.325708 0.123238 0.111944 Cl\n0.697247 0.250000 0.689265 Cl\n0.016229 0.250000 0.272910 Cl\n0.825708 0.376762 0.388056 Cl\n0.621536 0.250000 0.066601 Cl\n0.910503 0.124016 0.869601 Cl\n0.410503 0.375984 0.630399 Cl\n0.410503 0.124016 0.630399 Cl\n0.910503 0.375984 0.869601 Cl\n0.378464 0.750000 0.933399 Cl\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Ga",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-Ga-N-S",
"density": 1.9137933876384012,
"density_atomic": 0.0391218693075318,
"volume": 3067.338093093047,
"volume_molar": 15.393284795930263,
"formula_full": "Ga8 S40 N40 Cl32",
"formula_reduced": "GaS5N5Cl4",
"formula_anonymous": "AB4C5D5",
"energy": -619.19353684,
"energy_per_atom": -5.159946140333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -585.10553684,
"band_gap": 2.2352,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0103372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.312000Z",
"spacegroup": 62
},
{
"id": "mp-974309",
"created_at": "2022-09-04T14:45:37.875120Z",
"structure_string": "In3 Ga1\n1.0\n0.000000 3.711393 3.711393\n3.711393 0.000000 3.711393\n3.711393 3.711393 0.000000\nIn Ga\n3 1\ndirect\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
"nelements": 2,
"elements": [
"In",
"Ga"
],
"chemical_system": "Ga-In",
"density": 6.726578997941338,
"density_atomic": 0.039121830109215466,
"volume": 102.24470554760084,
"volume_molar": 15.39330021931013,
"formula_full": "In3 Ga1",
"formula_reduced": "In3Ga",
"formula_anonymous": "AB3",
"energy": -11.09791757,
"energy_per_atom": -2.7744793925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.09791757,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.504000Z",
"spacegroup": 225
}
]
}