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{
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"id": "mp-686581",
"created_at": "2022-09-04T14:42:21.997027Z",
"structure_string": "In8 P12 Se36\n1.0\n-8.169138 0.000000 0.000000\n2.614010 10.983238 0.000000\n-0.438611 -1.850506 -17.886109\nIn P Se\n8 12 36\ndirect\n0.177225 0.654924 0.824095 In\n0.328048 0.156205 0.676954 In\n0.496778 0.679609 0.509497 In\n0.503222 0.320391 0.490503 In\n0.016504 0.179995 0.993246 In\n0.822775 0.345076 0.175905 In\n0.983496 0.820005 0.006754 In\n0.671952 0.843795 0.323046 In\n0.872137 0.477690 0.971118 P\n0.469002 0.523354 0.691640 P\n0.205398 0.465668 0.641532 P\n0.794602 0.534332 0.358468 P\n0.372297 0.967927 0.471123 P\n0.530998 0.476646 0.308360 P\n0.963763 0.027274 0.189736 P\n0.127863 0.522310 0.028882 P\n0.700519 0.980535 0.139625 P\n0.299481 0.019465 0.860375 P\n0.036237 0.972726 0.810264 P\n0.627703 0.032073 0.528877 P\n0.254475 0.700095 0.985536 Se\n0.911474 0.455802 0.850071 Se\n0.586970 0.367500 0.649762 Se\n0.735183 0.614686 0.018813 Se\n0.595564 0.701699 0.655251 Se\n0.439034 0.533879 0.813230 Se\n0.248271 0.459046 0.517051 Se\n0.080225 0.287542 0.677617 Se\n0.923941 0.387777 0.324205 Se\n0.076059 0.612223 0.675795 Se\n0.758802 0.200178 0.481505 Se\n0.919775 0.712458 0.322383 Se\n0.751729 0.540954 0.482949 Se\n0.410978 0.964660 0.349880 Se\n0.560966 0.466121 0.186770 Se\n0.404436 0.298301 0.344749 Se\n0.091275 0.880621 0.151536 Se\n0.264817 0.385314 0.981187 Se\n0.241167 0.115493 0.514520 Se\n0.413030 0.632500 0.350238 Se\n0.084379 0.211238 0.151514 Se\n0.934378 0.047838 0.311333 Se\n0.088526 0.544198 0.149929 Se\n0.745478 0.965406 0.015385 Se\n0.573418 0.801493 0.173951 Se\n0.745525 0.299905 0.014464 Se\n0.423123 0.871069 0.822029 Se\n0.576877 0.128931 0.177971 Se\n0.426582 0.198507 0.826049 Se\n0.254522 0.034594 0.984615 Se\n0.065622 0.952162 0.688667 Se\n0.915621 0.788762 0.848486 Se\n0.758833 0.884507 0.485480 Se\n0.908725 0.119379 0.848464 Se\n0.589022 0.035340 0.650120 Se\n0.241198 0.799822 0.518495 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
"In",
"P",
"Se"
],
"chemical_system": "In-P-Se",
"density": 4.276316543132887,
"density_atomic": 0.034895186738176695,
"volume": 1604.805855322557,
"volume_molar": 17.257797773615415,
"formula_full": "In8 P12 Se36",
"formula_reduced": "In2(PSe3)3",
"formula_anonymous": "A2B3C9",
"energy": -243.53948929,
"energy_per_atom": -4.348919451607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.54748929,
"band_gap": 0.7303000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0152199,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.732000Z",
"spacegroup": 2
},
{
"id": "mp-9322",
"created_at": "2022-09-04T14:42:21.440425Z",
"structure_string": "Rb4 Sn4 Se10\n1.0\n4.398760 5.900175 0.000000\n-4.398760 5.900175 0.000000\n0.000000 3.828210 11.657749\nRb Sn Se\n4 4 10\ndirect\n0.591859 0.941565 0.820450 Rb\n0.058435 0.408141 0.679550 Rb\n0.408141 0.058435 0.179550 Rb\n0.941565 0.591859 0.320450 Rb\n0.745353 0.448490 0.056182 Sn\n0.551510 0.254647 0.443818 Sn\n0.254647 0.551510 0.943818 Sn\n0.448490 0.745353 0.556182 Sn\n0.801653 0.198347 0.250000 Se\n0.198347 0.801653 0.750000 Se\n0.642629 0.375640 0.885047 Se\n0.624360 0.357371 0.614953 Se\n0.357371 0.624360 0.114953 Se\n0.375640 0.642629 0.385047 Se\n0.871402 0.751474 0.030985 Se\n0.248526 0.128598 0.469015 Se\n0.751474 0.871402 0.530985 Se\n0.128598 0.248526 0.969015 Se\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"Se"
],
"chemical_system": "Rb-Se-Sn",
"density": 4.407973030252109,
"density_atomic": 0.029746279123586922,
"volume": 605.117699770629,
"volume_molar": 20.245022024367486,
"formula_full": "Rb4 Sn4 Se10",
"formula_reduced": "Rb2Sn2Se5",
"formula_anonymous": "A2B2C5",
"energy": -72.75797177,
"energy_per_atom": -4.042109542777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.03797177,
"band_gap": 0.8432999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.104000Z",
"spacegroup": 15
}
]
}