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{
"id": "mp-1200695",
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{
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{
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"structure_string": "Mn12 O16\n1.0\n3.069850 0.000000 0.000001\n0.000001 9.725080 -0.000001\n0.000002 -0.000001 9.953222\nMn O\n12 16\ndirect\n0.295460 0.750001 0.143341 Mn\n0.295439 0.249999 0.356658 Mn\n0.784870 0.429995 0.114210 Mn\n0.784868 0.570006 0.385791 Mn\n0.784867 0.070006 0.114209 Mn\n0.784866 0.929994 0.385791 Mn\n0.704565 0.250001 0.856645 Mn\n0.704555 0.750000 0.643363 Mn\n0.215144 0.429998 0.614229 Mn\n0.215133 0.930000 0.885769 Mn\n0.215139 0.570000 0.885770 Mn\n0.215139 0.070002 0.614230 Mn\n0.365288 0.500000 0.250000 O\n0.365286 0.000000 0.250000 O\n0.634724 0.999999 0.749999 O\n0.634726 0.500000 0.750000 O\n0.205029 0.750000 0.798639 O\n0.794984 0.750000 0.298637 O\n0.205033 0.250000 0.701362 O\n0.794978 0.250000 0.201362 O\n0.792656 0.111806 0.470748 O\n0.792658 0.611806 0.029251 O\n0.792657 0.388194 0.470748 O\n0.207318 0.888198 0.529258 O\n0.207320 0.611802 0.529257 O\n0.207318 0.111803 0.970742 O\n0.207319 0.388197 0.970742 O\n0.792657 0.888194 0.029251 O\n",
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{
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"created_at": "2022-09-04T14:39:33.424902Z",
"structure_string": "Sr1 La3 Cr4 O12\n1.0\n2.789462 1.610662 4.473417\n-5.598671 -3.232463 4.490567\n2.788878 -4.830725 -0.000094\nSr La Cr O\n1 3 4 12\ndirect\n0.500065 0.250017 0.001970 Sr\n0.000034 0.749955 0.496119 La\n0.500021 0.749979 0.000920 La\n0.999851 0.250056 0.500680 La\n0.999711 0.000717 0.999480 Cr\n0.500218 0.001347 0.499610 Cr\n0.000333 0.499274 0.999497 Cr\n0.499721 0.498670 0.499575 Cr\n0.999973 0.749947 0.061068 O\n0.500112 0.249809 0.552968 O\n0.000010 0.250109 0.933337 O\n0.499897 0.750117 0.436350 O\n0.217707 0.535205 0.718289 O\n0.782117 0.964907 0.718064 O\n0.722469 0.023636 0.223328 O\n0.277227 0.476436 0.222784 O\n0.720286 0.536609 0.779537 O\n0.279995 0.963283 0.778998 O\n0.211344 0.027055 0.288791 O\n0.788908 0.472873 0.288634 O\n",
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"formula_full": "Sr1 La3 Cr4 O12",
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{
"id": "mp-1079348",
"created_at": "2022-09-04T14:43:41.337051Z",
"structure_string": "B6 Os4\n1.0\n1.470994 -2.547836 0.000000\n1.470994 2.547836 0.000000\n0.000000 0.000000 12.925623\nB Os\n6 4\ndirect\n0.333333 0.666667 0.530679 B\n0.666667 0.333333 0.469321 B\n0.666667 0.333333 0.030679 B\n0.333333 0.666667 0.969321 B\n0.333333 0.666667 0.750000 B\n0.666667 0.333333 0.250000 B\n0.333333 0.666667 0.360055 Os\n0.666667 0.333333 0.639945 Os\n0.666667 0.333333 0.860055 Os\n0.333333 0.666667 0.139945 Os\n",
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{
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"structure_string": "Ca2 La2 Mn2 Nb2 O12\n1.0\n6.315592 0.000000 0.000000\n0.000000 6.032959 0.000000\n0.000000 6.031261 7.447610\nCa La Mn Nb O\n2 2 2 2 12\ndirect\n0.843023 0.191452 0.297764 Ca\n0.156977 0.191452 0.797764 Ca\n0.145157 0.685174 0.298449 La\n0.854843 0.685174 0.798449 La\n0.683561 0.441167 0.547364 Mn\n0.316439 0.441167 0.047364 Mn\n0.300470 0.990494 0.550493 Nb\n0.699530 0.990494 0.050493 Nb\n0.927989 0.205370 0.540153 O\n0.429237 0.857437 0.052900 O\n0.379065 0.324776 0.546133 O\n0.895567 0.717824 0.065532 O\n0.221726 0.283152 0.298758 O\n0.221459 0.803154 0.802453 O\n0.072011 0.205370 0.040153 O\n0.570763 0.857437 0.552900 O\n0.620935 0.324776 0.046133 O\n0.104433 0.717824 0.565532 O\n0.778274 0.283152 0.798758 O\n0.778541 0.803154 0.302453 O\n",
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"energy_per_atom": -8.75280259,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.02242072,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.3296727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.792000Z",
"spacegroup": 194
},
{
"id": "mp-1523046",
"created_at": "2022-09-04T14:47:07.954163Z",
"structure_string": "Sr2 Hf1 Ti1 O6\n1.0\n0.000000 -4.042582 -4.042582\n4.042582 -0.000000 -4.042582\n4.042582 -4.042582 0.000000\nSr Hf Ti O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.744058 0.255942 0.255942 O\n0.255942 0.744058 0.744058 O\n0.744058 0.255942 0.744058 O\n0.255942 0.744058 0.255942 O\n0.744058 0.744058 0.255942 O\n0.255942 0.255942 0.744058 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Hf",
"Ti",
"O"
],
"chemical_system": "Hf-O-Sr-Ti",
"density": 6.253414255409997,
"density_atomic": 0.07568215512843161,
"volume": 132.13154386301676,
"volume_molar": 7.957147559792011,
"formula_full": "Sr2 Hf1 Ti1 O6",
"formula_reduced": "Sr2HfTiO6",
"formula_anonymous": "ABC2D6",
"energy": -87.52828999,
"energy_per_atom": -8.752828999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.40628999,
"band_gap": 2.4253,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.268000Z",
"spacegroup": 225
}
]
}