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{
"id": "mp-760809",
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"structure_string": "Li18 Fe12 O36\n1.0\n4.379362 7.711304 0.000000\n-4.379362 7.711304 0.000000\n0.000000 1.380932 9.569849\nLi Fe O\n18 12 36\ndirect\n0.500000 0.000000 0.500000 Li\n0.363450 0.162867 0.985694 Li\n0.194693 0.995509 0.486917 Li\n0.162867 0.363450 0.485694 Li\n0.000000 0.500000 0.000000 Li\n0.995509 0.194693 0.986917 Li\n0.837133 0.636550 0.514306 Li\n0.844503 0.322986 0.501237 Li\n0.805307 0.004491 0.513083 Li\n0.677014 0.155497 0.998763 Li\n0.673413 0.469883 0.013924 Li\n0.636550 0.837133 0.014306 Li\n0.530117 0.326587 0.486076 Li\n0.469883 0.673413 0.513924 Li\n0.322986 0.844503 0.001237 Li\n0.326587 0.530117 0.986076 Li\n0.155497 0.677014 0.498763 Li\n0.004491 0.805307 0.013083 Li\n0.250394 0.084332 0.747048 Fe\n0.084332 0.250394 0.247048 Fe\n0.077647 0.922353 0.250000 Fe\n0.922353 0.077647 0.750000 Fe\n0.747343 0.584596 0.253500 Fe\n0.749606 0.915668 0.252952 Fe\n0.584596 0.747343 0.753500 Fe\n0.586650 0.413350 0.750000 Fe\n0.413350 0.586650 0.250000 Fe\n0.415404 0.252657 0.246500 Fe\n0.252657 0.415404 0.746500 Fe\n0.915668 0.749606 0.752952 Fe\n0.723908 0.837558 0.636278 O\n0.557243 0.054660 0.129285 O\n0.442757 0.945340 0.870715 O\n0.388806 0.889635 0.629801 O\n0.337698 0.216691 0.631364 O\n0.276092 0.162442 0.363722 O\n0.216691 0.337698 0.131364 O\n0.162442 0.276092 0.863722 O\n0.168029 0.053934 0.133877 O\n0.117498 0.994266 0.863037 O\n0.054660 0.557243 0.629285 O\n0.053934 0.168029 0.633877 O\n0.005734 0.882502 0.636963 O\n0.994266 0.117498 0.363037 O\n0.945340 0.442757 0.370715 O\n0.889635 0.388806 0.129801 O\n0.837558 0.723908 0.136278 O\n0.882502 0.005734 0.136963 O\n0.783309 0.662302 0.868636 O\n0.831971 0.946066 0.866123 O\n0.782453 0.272421 0.870086 O\n0.727579 0.217547 0.629914 O\n0.674006 0.552857 0.634790 O\n0.662302 0.783309 0.368636 O\n0.606922 0.497170 0.368808 O\n0.611194 0.110365 0.370199 O\n0.552857 0.674006 0.134790 O\n0.497170 0.606922 0.868808 O\n0.502830 0.393078 0.131192 O\n0.447143 0.325994 0.865210 O\n0.393078 0.502830 0.631192 O\n0.325994 0.447143 0.365210 O\n0.272421 0.782453 0.370086 O\n0.217547 0.727579 0.129914 O\n0.110365 0.611194 0.870199 O\n0.946066 0.831971 0.366123 O\n",
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"spacegroup": 15
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{
"id": "mp-1212284",
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"structure_string": "Ho3 Co6 Sn5\n1.0\n-4.319464 0.000000 0.000000\n-2.159732 -4.789134 6.144178\n-2.159732 4.789134 6.144178\nHo Co Sn\n3 6 5\ndirect\n0.000000 0.000000 0.000000 Ho\n0.682231 0.317769 0.317769 Ho\n0.317769 0.682231 0.682231 Ho\n0.500000 0.304795 0.695205 Co\n0.500000 0.695205 0.304795 Co\n0.892275 0.834337 0.381113 Co\n0.107725 0.165663 0.618887 Co\n0.892275 0.381113 0.834337 Co\n0.107725 0.618887 0.165663 Co\n0.676670 0.982335 0.664324 Sn\n0.323330 0.017665 0.335676 Sn\n0.676670 0.664324 0.982335 Sn\n0.323330 0.335676 0.017665 Sn\n0.000000 0.500000 0.500000 Sn\n",
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{
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{
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{
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{
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"structure_string": "Zn1 Ni4 S8\n1.0\n6.106355 -3.361468 0.000000\n6.106355 3.361468 0.000000\n4.255912 0.000000 5.520349\nZn Ni S\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.272078 0.759254 0.759254 S\n0.240746 0.240746 0.727922 S\n0.727922 0.240746 0.240746 S\n0.240746 0.727922 0.240746 S\n0.265253 0.265253 0.265253 S\n0.734747 0.734747 0.734747 S\n0.759254 0.272078 0.759254 S\n0.759254 0.759254 0.272078 S\n",
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{
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{
"id": "mp-1175921",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.892086 0.000000 0.000000\n0.381449 5.916885 0.000000\n0.302208 2.820513 8.133509\nLi Mn Co O\n9 2 5 16\ndirect\n0.746897 0.878955 0.742448 Li\n0.007479 0.755052 0.502441 Li\n0.749096 0.378995 0.742588 Li\n0.006950 0.238807 0.509398 Li\n0.254786 0.120505 0.257682 Li\n0.250664 0.621094 0.255284 Li\n0.495609 0.507775 0.992586 Li\n0.495883 0.998210 0.995966 Li\n0.249863 0.876059 0.743393 Li\n0.004162 0.003720 0.998999 Mn\n0.004803 0.505936 0.000162 Mn\n0.494788 0.748499 0.498330 Co\n0.746501 0.625640 0.249460 Co\n0.252605 0.375564 0.749528 Co\n0.493410 0.240419 0.503674 Co\n0.751572 0.126932 0.254580 Co\n0.026037 0.145182 0.762862 O\n0.267780 0.980017 0.500020 O\n0.010695 0.601450 0.764100 O\n0.254545 0.470612 0.514847 O\n0.513418 0.353582 0.265020 O\n0.514533 0.861285 0.254629 O\n0.751662 0.731000 0.005658 O\n0.778903 0.259931 0.012456 O\n0.470489 0.601709 0.733694 O\n0.733160 0.521104 0.485108 O\n0.486055 0.144679 0.740117 O\n0.742850 0.017578 0.493429 O\n0.986421 0.897364 0.239944 O\n0.988930 0.396297 0.240141 O\n0.251092 0.277442 0.989398 O\n0.218363 0.738610 0.002056 O\n",
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{
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{
"id": "mp-1226973",
"created_at": "2022-09-04T14:44:56.929810Z",
"structure_string": "Ce2 Mn5 Ni5\n1.0\n3.998378 0.000000 0.000000\n0.000000 5.130165 0.000000\n0.000000 0.000000 8.760543\nCe Mn Ni\n2 5 5\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.000000 0.000000 0.341096 Mn\n0.000000 0.500000 0.833285 Mn\n0.000000 0.500000 0.166715 Mn\n0.000000 0.000000 0.658904 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Ni\n0.500000 0.251777 0.252509 Ni\n0.500000 0.748223 0.747491 Ni\n0.500000 0.748223 0.252509 Ni\n0.500000 0.251777 0.747491 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ce",
"Mn",
"Ni"
],
"chemical_system": "Ce-Mn-Ni",
"density": 7.839674535576441,
"density_atomic": 0.06677825062968372,
"volume": 179.69922672196893,
"volume_molar": 9.018116981523752,
"formula_full": "Ce2 Mn5 Ni5",
"formula_reduced": "Ce2(MnNi)5",
"formula_anonymous": "A2B5C5",
"energy": -87.84255064,
"energy_per_atom": -7.3202125533333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.84255064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.2717073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.426000Z",
"spacegroup": 47
},
{
"id": "mp-1219539",
"created_at": "2022-09-04T14:45:00.693196Z",
"structure_string": "Re3 Rh1\n1.0\n1.389460 -2.406615 0.000000\n1.389460 2.406615 0.000000\n0.000000 0.000000 8.865618\nRe Rh\n3 1\ndirect\n0.666667 0.333333 0.500000 Re\n0.333333 0.666667 0.248954 Re\n0.333333 0.666667 0.751046 Re\n0.666667 0.333333 0.000000 Rh\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Re",
"Rh"
],
"chemical_system": "Re-Rh",
"density": 18.526981397017543,
"density_atomic": 0.06746341370711409,
"volume": 59.291396331730475,
"volume_molar": 8.926528364165714,
"formula_full": "Re3 Rh1",
"formula_reduced": "Re3Rh",
"formula_anonymous": "AB3",
"energy": -44.97695117,
"energy_per_atom": -11.2442377925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.97695117,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.255000Z",
"spacegroup": 187
}
]
}