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{
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{
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{
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{
"id": "mp-1222287",
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"structure_string": "Li1 Tb1 Se2\n1.0\n4.102055 0.000000 0.000000\n0.000000 4.102055 0.000000\n0.000000 0.000000 5.595306\nLi Tb Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
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{
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"structure_string": "Ti16 Ni8 H8\n1.0\n0.000000 5.717766 5.717766\n5.717766 0.000000 5.717766\n5.717766 5.717766 0.000000\nTi Ni H\n16 8 8\ndirect\n0.809885 0.809885 0.190115 Ti\n0.190115 0.190115 0.809885 Ti\n0.809885 0.190115 0.809885 Ti\n0.190115 0.809885 0.190115 Ti\n0.190115 0.809885 0.809885 Ti\n0.809885 0.190115 0.190115 Ti\n0.440115 0.440115 0.059885 Ti\n0.059885 0.059885 0.440115 Ti\n0.440115 0.059885 0.440115 Ti\n0.059885 0.440115 0.059885 Ti\n0.059885 0.440115 0.440115 Ti\n0.440115 0.059885 0.059885 Ti\n0.125000 0.625000 0.625000 Ti\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.625000 0.625000 Ti\n0.770503 0.409832 0.409832 Ni\n0.409832 0.770503 0.409832 Ni\n0.409832 0.409832 0.770503 Ni\n0.409832 0.409832 0.409832 Ni\n0.479497 0.840168 0.840168 Ni\n0.840168 0.479497 0.840168 Ni\n0.840168 0.840168 0.479497 Ni\n0.840168 0.840168 0.840168 Ni\n0.625000 0.125000 0.125000 H\n0.125000 0.625000 0.125000 H\n0.125000 0.125000 0.625000 H\n0.125000 0.125000 0.125000 H\n0.250000 0.250000 0.250000 H\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.500000 H\n0.750000 0.750000 0.750000 H\n",
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{
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{
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{
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"id": "mp-1208503",
"created_at": "2022-09-04T14:46:59.497975Z",
"structure_string": "Tb6 Sb10 O24\n1.0\n-5.452419 5.452419 5.452419\n5.452419 -5.452419 5.452419\n5.452419 5.452419 -5.452419\nTb Sb O\n6 10 24\ndirect\n0.250000 0.750000 0.500000 Tb\n0.750000 0.250000 0.500000 Tb\n0.750000 0.500000 0.250000 Tb\n0.250000 0.500000 0.750000 Tb\n0.500000 0.250000 0.750000 Tb\n0.500000 0.750000 0.250000 Tb\n0.512728 0.512728 0.512728 Sb\n0.487272 0.000000 0.000000 Sb\n0.000000 0.487272 0.000000 Sb\n0.000000 0.000000 0.487272 Sb\n0.716779 0.716779 0.000000 Sb\n0.283221 0.283221 0.000000 Sb\n0.716779 0.000000 0.716779 Sb\n0.283221 0.000000 0.283221 Sb\n0.000000 0.716779 0.716779 Sb\n0.000000 0.283221 0.283221 Sb\n0.798470 0.502687 0.502687 O\n0.201530 0.704217 0.704217 O\n0.000000 0.497313 0.295783 O\n0.502687 0.502687 0.798470 O\n0.000000 0.295783 0.497313 O\n0.704217 0.704217 0.201530 O\n0.497313 0.295783 0.000000 O\n0.295783 0.497313 0.000000 O\n0.502687 0.798470 0.502687 O\n0.295783 0.000000 0.497313 O\n0.497313 0.000000 0.295783 O\n0.704217 0.201530 0.704217 O\n0.277272 0.478594 0.478594 O\n0.722728 0.201321 0.201321 O\n0.000000 0.521406 0.798679 O\n0.478594 0.478594 0.277272 O\n0.000000 0.798679 0.521406 O\n0.201321 0.201321 0.722728 O\n0.521406 0.798679 0.000000 O\n0.798679 0.521406 0.000000 O\n0.478594 0.277272 0.478594 O\n0.798679 0.000000 0.521406 O\n0.521406 0.000000 0.798679 O\n0.201321 0.722728 0.201321 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Tb",
"Sb",
"O"
],
"chemical_system": "O-Sb-Tb",
"density": 6.543886354090778,
"density_atomic": 0.06169249470256965,
"volume": 648.3770869187091,
"volume_molar": 9.761545207458054,
"formula_full": "Tb6 Sb10 O24",
"formula_reduced": "Tb3Sb5O12",
"formula_anonymous": "A3B5C12",
"energy": -294.2962435,
"energy_per_atom": -7.3574060875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.8082435,
"band_gap": 3.1414000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004604,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.816000Z",
"spacegroup": 217
}
]
}