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"energy_uncorrected": -126.30326157,
"band_gap": 0.6559999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004406,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.344000Z",
"spacegroup": 62
},
{
"id": "mp-32933",
"created_at": "2022-09-04T14:46:00.848015Z",
"structure_string": "Tm16 S24\n1.0\n-4.112992 4.112992 12.304529\n4.112992 -4.112992 12.304529\n4.112992 4.112992 -12.304529\nTm S\n16 24\ndirect\n0.850820 0.950847 0.378653 Tm\n0.572194 0.472168 0.621347 Tm\n0.164838 0.164838 0.000000 Tm\n0.875000 0.508037 0.133037 Tm\n0.585162 0.085162 0.500000 Tm\n0.177806 0.299153 0.399973 Tm\n0.375000 0.741963 0.866963 Tm\n0.899180 0.777832 0.600027 Tm\n0.222168 0.822194 0.121347 Tm\n0.491963 0.625000 0.366963 Tm\n0.914838 0.414838 0.500000 Tm\n0.700847 0.100820 0.878653 Tm\n0.258037 0.125000 0.633037 Tm\n0.835162 0.835162 0.000000 Tm\n0.527832 0.149180 0.100027 Tm\n0.049153 0.427806 0.899973 Tm\n0.074266 0.828057 0.615249 S\n0.866386 0.248598 0.745606 S\n0.883614 0.129220 0.882212 S\n0.502992 0.120780 0.254394 S\n0.247008 0.001402 0.117788 S\n0.675734 0.790983 0.253791 S\n0.212808 0.459017 0.384751 S\n0.537192 0.421943 0.746209 S\n0.403806 0.158143 0.597257 S\n0.193452 0.596194 0.754337 S\n0.841857 0.439115 0.245663 S\n0.209017 0.462808 0.884751 S\n0.578057 0.324266 0.115249 S\n0.998598 0.116386 0.245606 S\n0.560885 0.806548 0.402743 S\n0.870780 0.752992 0.754394 S\n0.751402 0.497008 0.617788 S\n0.540983 0.925734 0.753791 S\n0.171943 0.787192 0.246209 S\n0.556548 0.810885 0.902743 S\n0.908143 0.653806 0.097257 S\n0.346194 0.443452 0.254337 S\n0.879220 0.133614 0.382212 S\n0.189115 0.091857 0.745663 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Tm",
"S"
],
"chemical_system": "S-Tm",
"density": 6.925506756355403,
"density_atomic": 0.04804180059162333,
"volume": 832.6082600445764,
"volume_molar": 12.535210349817808,
"formula_full": "Tm16 S24",
"formula_reduced": "Tm2S3",
"formula_anonymous": "A2B3",
"energy": -263.48221866,
"energy_per_atom": -6.5870554665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.41021866,
"band_gap": 2.0032000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042412,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.617000Z",
"spacegroup": 122
}
]
}