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{
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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": "Li2 Nb4 P6 O24\n1.0\n8.672073 0.000000 0.000000\n-4.225360 7.579915 0.000000\n-4.295838 -2.544638 7.642763\nLi Nb P O\n2 4 6 24\ndirect\n0.767201 0.236181 0.585769 Li\n0.232799 0.763819 0.414231 Li\n0.788214 0.133015 0.930697 Nb\n0.210205 0.356500 0.563084 Nb\n0.211786 0.866985 0.069303 Nb\n0.789795 0.643500 0.436916 Nb\n0.722582 0.467281 0.750606 P\n0.288001 0.751790 0.745347 P\n0.711999 0.248210 0.254653 P\n0.992317 0.960268 0.248505 P\n0.277418 0.532719 0.249394 P\n0.007683 0.039732 0.751495 P\n0.235563 0.524381 0.399531 O\n0.312519 0.720227 0.223307 O\n0.687481 0.279773 0.776693 O\n0.502758 0.103509 0.238870 O\n0.471642 0.529814 0.301664 O\n0.865851 0.968775 0.064922 O\n0.528358 0.470186 0.698336 O\n0.258355 0.560023 0.726964 O\n0.131041 0.893304 0.252705 O\n0.142340 0.159065 0.381651 O\n0.289600 0.808998 0.905251 O\n0.157939 0.174951 0.701312 O\n0.916985 0.631529 0.917570 O\n0.134149 0.031225 0.935078 O\n0.764437 0.475619 0.600469 O\n0.868959 0.106696 0.747295 O\n0.083015 0.368471 0.082430 O\n0.114453 0.743144 0.570964 O\n0.710400 0.191002 0.094749 O\n0.741645 0.439977 0.273036 O\n0.885547 0.256856 0.429036 O\n0.497242 0.896491 0.761130 O\n0.842061 0.825049 0.298688 O\n0.857660 0.840935 0.618349 O\n",
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{
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{
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{
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"structure_string": "Pr4 Ir4 O14\n1.0\n0.000000 5.258265 5.258265\n5.258265 0.000000 5.258265\n5.258265 5.258265 0.000000\nPr Ir O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Pr\n0.125000 0.125000 0.125000 Pr\n0.625000 0.125000 0.125000 Pr\n0.125000 0.625000 0.125000 Pr\n0.625000 0.625000 0.625000 Ir\n0.125000 0.625000 0.625000 Ir\n0.625000 0.125000 0.625000 Ir\n0.625000 0.625000 0.125000 Ir\n0.955832 0.544168 0.544168 O\n0.294168 0.294168 0.705832 O\n0.955832 0.544168 0.955832 O\n0.705832 0.294168 0.294168 O\n0.544168 0.544168 0.955832 O\n0.544168 0.955832 0.544168 O\n0.544168 0.955832 0.955832 O\n0.250000 0.250000 0.250000 O\n0.294168 0.705832 0.705832 O\n0.705832 0.294168 0.705832 O\n0.000000 0.000000 0.000000 O\n0.955832 0.955832 0.544168 O\n0.294168 0.705832 0.294168 O\n0.705832 0.705832 0.294168 O\n",
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{
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"energy_uncorrected": -130.42035771,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032306,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.882000Z",
"spacegroup": 2
},
{
"id": "mp-1042977",
"created_at": "2022-09-04T14:43:36.234762Z",
"structure_string": "Mg2 Bi4 O10\n1.0\n2.155367 -5.479579 0.000000\n2.155367 5.479579 0.000000\n0.000000 0.000000 10.960753\nMg Bi O\n2 4 10\ndirect\n0.185789 0.814211 0.750000 Mg\n0.814211 0.185789 0.250000 Mg\n0.861250 0.138750 0.570447 Bi\n0.138750 0.861250 0.429553 Bi\n0.138750 0.861250 0.070447 Bi\n0.861250 0.138750 0.929553 Bi\n0.241932 0.758068 0.250000 O\n0.758068 0.241932 0.750000 O\n0.695186 0.304814 0.080522 O\n0.304814 0.695186 0.919478 O\n0.304814 0.695186 0.580522 O\n0.695186 0.304814 0.419478 O\n0.054713 0.945287 0.614806 O\n0.945287 0.054713 0.385194 O\n0.054713 0.945287 0.885194 O\n0.945287 0.054713 0.114806 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O",
"density": 6.699299244996831,
"density_atomic": 0.06179896107580278,
"volume": 258.90402882945483,
"volume_molar": 9.74472815588797,
"formula_full": "Mg2 Bi4 O10",
"formula_reduced": "MgBi2O5",
"formula_anonymous": "AB2C5",
"energy": -97.1043468,
"energy_per_atom": -6.069021675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.2343468,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.006169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.023000Z",
"spacegroup": 63
}
]
}