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{
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{
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{
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{
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{
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{
"id": "mp-779555",
"created_at": "2022-09-04T14:44:57.608785Z",
"structure_string": "Li8 Mn12 B12 O36\n1.0\n3.172051 14.341241 0.000000\n-3.172051 14.341241 0.000000\n0.000000 0.057376 8.301765\nLi Mn B O\n8 12 12 36\ndirect\n0.742949 0.742949 0.286641 Li\n0.928073 0.928073 0.336560 Li\n0.072865 0.072865 0.368146 Li\n0.573138 0.573138 0.369204 Li\n0.493094 0.493094 0.787985 Li\n0.178286 0.178286 0.838869 Li\n0.823234 0.823234 0.870590 Li\n0.322338 0.322338 0.869104 Li\n0.752944 0.244091 0.130156 Mn\n0.244091 0.752944 0.130156 Mn\n0.907699 0.406208 0.169771 Mn\n0.406208 0.907699 0.169771 Mn\n0.587636 0.088552 0.198265 Mn\n0.088552 0.587636 0.198265 Mn\n0.497146 0.000798 0.627514 Mn\n0.000798 0.497146 0.627514 Mn\n0.656674 0.156460 0.667904 Mn\n0.156460 0.656674 0.667904 Mn\n0.839711 0.335340 0.697915 Mn\n0.335340 0.839711 0.697915 Mn\n0.000868 0.497905 0.997780 B\n0.497905 0.000868 0.997780 B\n0.413012 0.413012 0.994994 B\n0.913370 0.913370 0.002624 B\n0.579213 0.579213 0.005666 B\n0.082353 0.082353 0.000020 B\n0.751651 0.246138 0.497105 B\n0.246138 0.751651 0.497105 B\n0.830689 0.830689 0.500378 B\n0.331974 0.331974 0.505094 B\n0.163351 0.163351 0.501784 B\n0.662776 0.662776 0.498530 B\n0.960669 0.960669 0.033718 O\n0.461185 0.461185 0.013286 O\n0.130918 0.130918 0.018275 O\n0.626347 0.626347 0.026786 O\n0.548920 0.548920 0.139604 O\n0.053157 0.053157 0.134158 O\n0.382683 0.382683 0.124712 O\n0.883325 0.883325 0.135875 O\n0.962039 0.492189 0.144452 O\n0.492189 0.962039 0.144452 O\n0.313955 0.313955 0.349816 O\n0.810942 0.810942 0.346554 O\n0.144139 0.144139 0.348873 O\n0.644155 0.644155 0.344059 O\n0.745320 0.201235 0.357635 O\n0.201235 0.745320 0.357635 O\n0.798826 0.296503 0.488068 O\n0.296503 0.798826 0.488068 O\n0.711046 0.711046 0.514847 O\n0.210565 0.210565 0.529125 O\n0.379525 0.379525 0.526801 O\n0.878944 0.878944 0.516098 O\n0.301429 0.301429 0.637057 O\n0.801580 0.801580 0.635493 O\n0.134202 0.134202 0.637747 O\n0.632555 0.632555 0.628889 O\n0.712015 0.241295 0.644235 O\n0.241295 0.712015 0.644235 O\n0.560023 0.560023 0.850353 O\n0.063719 0.063719 0.846161 O\n0.394404 0.394404 0.841206 O\n0.895408 0.895408 0.847862 O\n0.992087 0.455286 0.857942 O\n0.455286 0.992087 0.857942 O\n0.553935 0.041322 0.989674 O\n0.041322 0.553935 0.989674 O\n",
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{
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{
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{
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{
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"structure_string": "Li2 Cr4 P10 O32\n1.0\n9.386240 0.000000 0.000000\n0.000000 7.501668 0.000000\n0.000000 3.806566 9.549470\nLi Cr P O\n2 4 10 32\ndirect\n0.794191 0.974485 0.774990 Li\n0.205809 0.974485 0.274990 Li\n0.141199 0.360205 0.476047 Cr\n0.368486 0.908938 0.875878 Cr\n0.631514 0.908938 0.375878 Cr\n0.858801 0.360205 0.976047 Cr\n0.863362 0.602296 0.382060 P\n0.457592 0.499169 0.500726 P\n0.293989 0.554225 0.139229 P\n0.873621 0.262476 0.311216 P\n0.415234 0.101188 0.539284 P\n0.584766 0.101188 0.039284 P\n0.136638 0.602296 0.882060 P\n0.542408 0.499169 0.000726 P\n0.706011 0.554225 0.639229 P\n0.126379 0.262476 0.811216 P\n0.294975 0.771800 0.079418 O\n0.822503 0.483177 0.289196 O\n0.063287 0.275242 0.671066 O\n0.229882 0.454893 0.279287 O\n0.494594 0.311918 0.469242 O\n0.453508 0.470287 0.143181 O\n0.699492 0.502870 0.030347 O\n0.215004 0.479051 0.029553 O\n0.537537 0.988991 0.951356 O\n0.987577 0.211067 0.425653 O\n0.254809 0.128032 0.520301 O\n0.464665 0.024726 0.690744 O\n0.936713 0.275242 0.171066 O\n0.740245 0.143020 0.358648 O\n0.197061 0.800591 0.815878 O\n0.462463 0.988991 0.451356 O\n0.745191 0.128032 0.020301 O\n0.479987 0.669893 0.885894 O\n0.535335 0.024726 0.190744 O\n0.705025 0.771800 0.579418 O\n0.977667 0.601688 0.908881 O\n0.802939 0.800591 0.315878 O\n0.177497 0.483177 0.789196 O\n0.520013 0.669893 0.385894 O\n0.770118 0.454893 0.779287 O\n0.505406 0.311918 0.969242 O\n0.022333 0.601688 0.408881 O\n0.546492 0.470287 0.643181 O\n0.300508 0.502870 0.530347 O\n0.784996 0.479051 0.529553 O\n0.012423 0.211067 0.925653 O\n0.259755 0.143020 0.858648 O\n",
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"volume": 672.4016385696443,
"volume_molar": 8.436036072335506,
"formula_full": "Li2 Cr4 P10 O32",
"formula_reduced": "LiCr2P5O16",
"formula_anonymous": "AB2C5D16",
"energy": -378.2809056,
"energy_per_atom": -7.8808522,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -348.3009056,
"band_gap": 2.7306,
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"updated_at": "2021-11-28T01:36:49.284000Z",
"spacegroup": 7
},
{
"id": "mp-1212426",
"created_at": "2022-09-04T14:44:57.602695Z",
"structure_string": "Hf4 Ge4 O8\n1.0\n-3.263219 3.263219 5.290237\n3.263219 -3.263219 5.290237\n3.263219 3.263219 -5.290237\nHf Ge O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Hf\n0.375000 0.625000 0.750000 Hf\n0.375000 0.625000 0.250000 Hf\n0.375000 0.125000 0.750000 Hf\n0.375000 0.125000 0.250000 Ge\n0.875000 0.125000 0.750000 Ge\n0.875000 0.125000 0.250000 Ge\n0.875000 0.625000 0.750000 Ge\n0.158062 0.457689 0.274676 O\n0.183012 0.883385 0.725324 O\n0.207689 0.433012 0.799627 O\n0.591938 0.792311 0.225324 O\n0.633385 0.408062 0.200373 O\n0.566988 0.366615 0.774676 O\n0.542311 0.816988 0.700373 O\n0.116615 0.841938 0.299627 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Hf",
"Ge",
"O"
],
"chemical_system": "Ge-Hf-O",
"density": 8.345753919988233,
"density_atomic": 0.07100557042852507,
"volume": 225.33443367102817,
"volume_molar": 8.481222985261345,
"formula_full": "Hf4 Ge4 O8",
"formula_reduced": "HfGeO2",
"formula_anonymous": "ABC2",
"energy": -130.51953631,
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"is_stable": null,
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"energy_uncorrected": -125.02353631,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0124034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.095000Z",
"spacegroup": 88
}
]
}