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{
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{
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{
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"structure_string": "Ti12 Cu12 O4\n1.0\n0.000000 5.619501 5.619501\n5.619501 0.000000 5.619501\n5.619501 5.619501 0.000000\nTi Cu O\n12 12 4\ndirect\n0.935779 0.564221 0.564221 Ti\n0.685779 0.314221 0.685779 Ti\n0.935779 0.564221 0.935779 Ti\n0.564221 0.935779 0.935779 Ti\n0.314221 0.685779 0.314221 Ti\n0.564221 0.935779 0.564221 Ti\n0.685779 0.685779 0.314221 Ti\n0.935779 0.935779 0.564221 Ti\n0.314221 0.314221 0.685779 Ti\n0.685779 0.314221 0.314221 Ti\n0.564221 0.564221 0.935779 Ti\n0.314221 0.685779 0.685779 Ti\n0.254076 0.915308 0.915308 Cu\n0.334692 0.334692 0.334692 Cu\n0.334692 0.334692 0.995924 Cu\n0.915308 0.254076 0.915308 Cu\n0.915308 0.915308 0.915308 Cu\n0.995924 0.334692 0.334692 Cu\n0.915308 0.915308 0.254076 Cu\n0.334692 0.995924 0.334692 Cu\n0.125000 0.625000 0.125000 Cu\n0.125000 0.125000 0.625000 Cu\n0.625000 0.125000 0.125000 Cu\n0.125000 0.125000 0.125000 Cu\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n0.125000 0.625000 0.625000 O\n0.625000 0.625000 0.625000 O\n",
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{
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{
"id": "mp-20011",
"created_at": "2022-09-04T14:43:34.826526Z",
"structure_string": "Na4 Sb4 O12\n1.0\n0.000000 5.192948 5.192948\n5.192948 0.000000 5.192948\n5.192948 5.192948 0.000000\nNa Sb O\n4 4 12\ndirect\n0.125000 0.625000 0.625000 Na\n0.625000 0.125000 0.625000 Na\n0.625000 0.625000 0.125000 Na\n0.625000 0.625000 0.625000 Na\n0.625000 0.125000 0.125000 Sb\n0.125000 0.625000 0.125000 Sb\n0.125000 0.125000 0.625000 Sb\n0.125000 0.125000 0.125000 Sb\n0.797075 0.797075 0.202925 O\n0.202925 0.202925 0.797075 O\n0.797075 0.202925 0.797075 O\n0.202925 0.797075 0.202925 O\n0.202925 0.797075 0.797075 O\n0.797075 0.202925 0.202925 O\n0.452925 0.452925 0.047075 O\n0.047075 0.047075 0.452925 O\n0.452925 0.047075 0.452925 O\n0.047075 0.452925 0.047075 O\n0.047075 0.452925 0.452925 O\n0.452925 0.047075 0.047075 O\n",
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{
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{
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{
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},
{
"id": "mp-1176715",
"created_at": "2022-09-04T14:43:37.131433Z",
"structure_string": "Li4 Fe4 S8\n1.0\n0.000000 4.870754 4.870754\n4.870754 0.000000 4.870754\n4.870754 4.870754 0.000000\nLi Fe S\n4 4 8\ndirect\n0.125000 0.125000 0.125000 Li\n0.625000 0.125000 0.125000 Li\n0.125000 0.625000 0.125000 Li\n0.125000 0.125000 0.625000 Li\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.125000 0.625000 0.625000 Fe\n0.861721 0.414838 0.861721 S\n0.861721 0.861721 0.414838 S\n0.861721 0.861721 0.861721 S\n0.414838 0.861721 0.861721 S\n0.388279 0.388279 0.388279 S\n0.835162 0.388279 0.388279 S\n0.388279 0.835162 0.388279 S\n0.388279 0.388279 0.835162 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 3.647597266622284,
"density_atomic": 0.0692311266758541,
"volume": 231.10991786849482,
"volume_molar": 8.698602852725719,
"formula_full": "Li4 Fe4 S8",
"formula_reduced": "LiFeS2",
"formula_anonymous": "ABC2",
"energy": -89.16193219,
"energy_per_atom": -5.572620761875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.13793219,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0017913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.295000Z",
"spacegroup": 227
}
]
}