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{
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{
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{
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{
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{
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"structure_string": "K1 Al3 S2 O14\n1.0\n6.544989 -3.500986 0.000000\n6.544989 3.500986 0.000000\n4.672273 0.000000 5.767464\nK Al S O\n1 3 2 14\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.701024 0.701024 0.701024 S\n0.298976 0.298976 0.298976 S\n0.624252 0.624252 0.624252 O\n0.375748 0.375748 0.375748 O\n0.846645 0.846645 0.498649 O\n0.498649 0.846645 0.846645 O\n0.846645 0.498649 0.846645 O\n0.153355 0.153355 0.501351 O\n0.501351 0.153355 0.153355 O\n0.153355 0.501351 0.153355 O\n0.744470 0.744470 0.086261 O\n0.086261 0.744470 0.744470 O\n0.744470 0.086261 0.744470 O\n0.255530 0.255530 0.913739 O\n0.913739 0.255530 0.255530 O\n0.255530 0.913739 0.255530 O\n",
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{
"id": "mp-863666",
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"structure_string": "Er2 Ru1 Rh1\n1.0\n0.000000 3.384013 3.384013\n3.384013 0.000000 3.384013\n3.384013 3.384013 0.000000\nEr Ru Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Rh\n",
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{
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"structure_string": "Si8 Hg1 C18\n1.0\n-9.254006 -1.739346 -5.151525\n4.076542 -3.702208 -0.016427\n1.347732 0.281924 16.121023\nSi Hg C\n8 1 18\ndirect\n0.975365 0.553897 0.195385 Si\n0.024635 0.446103 0.804615 Si\n0.545949 0.337853 0.271134 Si\n0.454051 0.662147 0.728866 Si\n0.835558 0.894036 0.214803 Si\n0.164442 0.105964 0.785197 Si\n0.785541 0.338402 0.299493 Si\n0.214459 0.661598 0.700507 Si\n0.000000 0.500000 0.500000 Hg\n0.978763 0.187480 0.095310 C\n0.021237 0.812520 0.904690 C\n0.216859 0.895119 0.246406 C\n0.783141 0.104881 0.753594 C\n0.897857 0.324456 0.074074 C\n0.102143 0.675544 0.925926 C\n0.300670 0.010966 0.199726 C\n0.699330 0.989034 0.800274 C\n0.952518 0.197576 0.179184 C\n0.047482 0.802424 0.820816 C\n0.402797 0.140495 0.320636 C\n0.597203 0.859505 0.679364 C\n0.722040 0.947205 0.260188 C\n0.277960 0.052795 0.739812 C\n0.859082 0.598513 0.234356 C\n0.140918 0.401487 0.765644 C\n0.608057 0.709238 0.271206 C\n0.391943 0.290762 0.728794 C\n",
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{
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"id": "mp-1219248",
"created_at": "2022-09-04T14:46:22.573793Z",
"structure_string": "Sm4 Cu2 Te8\n1.0\n0.006358 0.000000 6.503725\n7.631235 0.000000 0.006325\n0.000000 8.278845 0.000000\nSm Cu Te\n4 2 8\ndirect\n0.749532 0.226706 0.054099 Sm\n0.243439 0.762813 0.943042 Sm\n0.256561 0.237187 0.443042 Sm\n0.750468 0.773294 0.554099 Sm\n0.564048 0.588147 0.201419 Cu\n0.935952 0.411853 0.701419 Cu\n0.731582 0.381902 0.413379 Te\n0.229853 0.616024 0.591065 Te\n0.270147 0.383976 0.091065 Te\n0.768418 0.618098 0.913379 Te\n0.501132 0.920806 0.249314 Te\n0.998868 0.079194 0.749314 Te\n0.496406 0.069806 0.749682 Te\n0.003594 0.930194 0.249682 Te\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sm",
"Cu",
"Te"
],
"chemical_system": "Cu-Sm-Te",
"density": 7.069601615410669,
"density_atomic": 0.034072314737153844,
"volume": 410.8907806235374,
"volume_molar": 17.674586556437305,
"formula_full": "Sm4 Cu2 Te8",
"formula_reduced": "Sm2CuTe4",
"formula_anonymous": "AB2C4",
"energy": -69.92887348000001,
"energy_per_atom": -4.994919534285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.55287348,
"band_gap": 0.5808,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.572000Z",
"spacegroup": 4
},
{
"id": "mp-770737",
"created_at": "2022-09-04T14:46:22.584305Z",
"structure_string": "Ga4 W2 O12\n1.0\n4.652697 0.000000 0.000000\n0.000000 4.652697 0.000000\n0.000000 0.000000 9.038352\nGa W O\n4 2 12\ndirect\n0.500000 0.500000 0.336485 Ga\n0.500000 0.500000 0.663515 Ga\n0.000000 0.000000 0.163515 Ga\n0.000000 0.000000 0.836485 Ga\n0.500000 0.500000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.695641 0.695641 0.161320 O\n0.695641 0.695641 0.838680 O\n0.700449 0.700449 0.500000 O\n0.799551 0.200449 0.000000 O\n0.804359 0.195641 0.338680 O\n0.804359 0.195641 0.661320 O\n0.195641 0.804359 0.338680 O\n0.195641 0.804359 0.661320 O\n0.200449 0.799551 0.000000 O\n0.299551 0.299551 0.500000 O\n0.304359 0.304359 0.161320 O\n0.304359 0.304359 0.838680 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ga",
"W",
"O"
],
"chemical_system": "Ga-O-W",
"density": 7.116835596051686,
"density_atomic": 0.09199701004862472,
"volume": 195.6585327119453,
"volume_molar": 6.546017916035551,
"formula_full": "Ga4 W2 O12",
"formula_reduced": "Ga2WO6",
"formula_anonymous": "AB2C6",
"energy": -136.79310440999998,
"energy_per_atom": -7.599616911666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.67310441,
"band_gap": 1.7670999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.596000Z",
"spacegroup": 136
}
]
}