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{
"id": "mp-754278",
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"structure_string": "Fe6 O4 F8\n1.0\n3.299419 4.679887 0.000000\n-3.299419 4.679887 0.000000\n0.000000 3.186545 6.968998\nFe O F\n6 4 8\ndirect\n0.670309 0.642152 0.840786 Fe\n0.314002 0.353136 0.664515 Fe\n0.646864 0.685998 0.335485 Fe\n0.357848 0.329691 0.159214 Fe\n0.019592 0.980408 0.500000 Fe\n0.013418 0.986582 0.000000 Fe\n0.350437 0.990878 0.331570 O\n0.009122 0.649563 0.668430 O\n0.713377 0.286623 0.000000 O\n0.307312 0.692688 0.000000 O\n0.629890 0.040509 0.662655 F\n0.959491 0.370110 0.337345 F\n0.909102 0.907285 0.296192 F\n0.232242 0.223563 0.972821 F\n0.566316 0.568472 0.640220 F\n0.776437 0.767758 0.027179 F\n0.431528 0.433684 0.359780 F\n0.092715 0.090898 0.703808 F\n",
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{
"id": "mp-754279",
"created_at": "2022-09-04T14:39:22.900321Z",
"structure_string": "Li4 Cr3 Ni1 O8\n1.0\n1.478467 0.853602 4.845343\n5.885864 -0.020103 0.011862\n2.925522 5.107353 0.011874\nLi Cr Ni O\n4 3 1 8\ndirect\n0.001290 0.501062 0.501016 Li\n0.998717 0.999021 0.998961 Li\n0.000023 0.993633 0.506444 Li\n0.000019 0.506490 0.993586 Li\n0.500017 0.249961 0.250013 Cr\n0.499954 0.249997 0.750038 Cr\n0.500011 0.749991 0.249978 Cr\n0.499987 0.749978 0.749981 Ni\n0.271871 0.619054 0.619010 O\n0.728139 0.880918 0.880871 O\n0.272818 0.122080 0.122158 O\n0.727011 0.377943 0.378019 O\n0.725674 0.363779 0.896378 O\n0.725687 0.896348 0.363776 O\n0.274383 0.136056 0.603725 O\n0.274400 0.603688 0.136049 O\n",
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"formula_full": "Li4 Cr3 Ni1 O8",
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"updated_at": "2021-11-28T01:34:41.637000Z",
"spacegroup": 12
},
{
"id": "mp-754280",
"created_at": "2022-09-04T14:48:13.957966Z",
"structure_string": "Li10 Co2 O8\n1.0\n4.403381 -4.720905 0.000000\n4.403381 4.720905 0.000000\n0.000000 0.000000 4.723228\nLi Co O\n10 2 8\ndirect\n0.049312 0.541176 0.526236 Li\n0.719811 0.715547 0.441462 Li\n0.784453 0.780189 0.941462 Li\n0.458824 0.950688 0.473764 Li\n0.017826 0.982174 0.500000 Li\n0.549312 0.041176 0.973764 Li\n0.219811 0.215547 0.058538 Li\n0.284453 0.280189 0.558538 Li\n0.958824 0.450688 0.026236 Li\n0.517826 0.482174 0.000000 Li\n0.243378 0.756622 0.000000 Co\n0.743378 0.256622 0.500000 Co\n0.761992 0.499677 0.724216 O\n0.000323 0.738008 0.224216 O\n0.513693 0.765935 0.160405 O\n0.734065 0.986307 0.660405 O\n0.261992 0.999677 0.775784 O\n0.013693 0.265935 0.339595 O\n0.500323 0.238008 0.275784 O\n0.234065 0.486307 0.839595 O\n",
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"formula_full": "Li10 Co2 O8",
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{
"id": "mp-754281",
"created_at": "2022-09-04T14:48:10.045246Z",
"structure_string": "Li4 Cr4 Fe4 O16\n1.0\n5.877716 0.000000 0.000000\n0.000000 5.877716 0.000000\n0.000000 0.000000 8.380306\nLi Cr Fe O\n4 4 4 16\ndirect\n0.500000 0.731525 0.000000 Li\n0.500000 0.268475 0.500000 Li\n0.731525 0.500000 0.250000 Li\n0.268475 0.500000 0.750000 Li\n0.735059 0.000000 0.250000 Cr\n0.000000 0.735059 0.000000 Cr\n0.000000 0.264941 0.500000 Cr\n0.264941 0.000000 0.750000 Cr\n0.755878 0.755878 0.625000 Fe\n0.755878 0.244122 0.875000 Fe\n0.244122 0.755878 0.375000 Fe\n0.244122 0.244122 0.125000 Fe\n0.516331 0.768094 0.256742 O\n0.516331 0.231906 0.243258 O\n0.768094 0.516331 0.993258 O\n0.768094 0.483669 0.506742 O\n0.766494 0.981014 0.012455 O\n0.766494 0.018986 0.487545 O\n0.981014 0.766494 0.237545 O\n0.981014 0.233506 0.262455 O\n0.018986 0.766494 0.762455 O\n0.018986 0.233506 0.737545 O\n0.233506 0.018986 0.512455 O\n0.233506 0.981014 0.987545 O\n0.231906 0.516331 0.006742 O\n0.231906 0.483669 0.493258 O\n0.483669 0.768094 0.743258 O\n0.483669 0.231906 0.756742 O\n",
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"density": 4.101570871879566,
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"volume": 289.5190018052625,
"volume_molar": 6.226872077021375,
"formula_full": "Li4 Cr4 Fe4 O16",
"formula_reduced": "LiCrFeO4",
"formula_anonymous": "ABCD4",
"energy": -213.92862964,
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"spacegroup": 95
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{
"id": "mp-754282",
"created_at": "2022-09-04T14:46:57.699634Z",
"structure_string": "Sr2 O2\n1.0\n1.793131 -3.105793 0.000000\n1.793131 3.105793 0.000000\n0.000000 0.000000 6.259291\nSr O\n2 2\ndirect\n0.333333 0.666667 0.250000 Sr\n0.666667 0.333333 0.750000 Sr\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"formula_full": "Sr2 O2",
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"spacegroup": 194
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{
"id": "mp-754283",
"created_at": "2022-09-04T14:45:23.951804Z",
"structure_string": "Ho4 H4 O8\n1.0\n3.527179 0.000000 0.000000\n0.000000 4.963192 0.000000\n0.000000 0.000000 11.085691\nHo H O\n4 4 8\ndirect\n0.250000 0.068103 0.854871 Ho\n0.250000 0.431897 0.354871 Ho\n0.750000 0.568103 0.645129 Ho\n0.750000 0.931897 0.145129 Ho\n0.250000 0.110070 0.587627 H\n0.250000 0.389930 0.087627 H\n0.750000 0.610070 0.912373 H\n0.750000 0.889930 0.412373 H\n0.250000 0.199244 0.059378 O\n0.750000 0.188458 0.306632 O\n0.750000 0.311542 0.806632 O\n0.250000 0.300756 0.559378 O\n0.750000 0.699244 0.440622 O\n0.250000 0.688458 0.193368 O\n0.250000 0.811542 0.693368 O\n0.750000 0.800756 0.940622 O\n",
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"elements": [
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"density": 6.774618735611069,
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"formula_full": "Ho4 H4 O8",
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{
"id": "mp-754284",
"created_at": "2022-09-04T14:42:18.554127Z",
"structure_string": "Li4 Al4 Ni4 O12\n1.0\n-0.044380 -0.072946 5.740875\n2.408240 4.601070 2.870713\n-8.093125 2.195722 -2.679448\nLi Al Ni O\n4 4 4 12\ndirect\n0.942537 0.129308 0.374449 Li\n0.442711 0.629054 0.874412 Li\n0.557464 0.370693 0.125551 Li\n0.057290 0.870946 0.625588 Li\n0.628243 0.787839 0.374982 Al\n0.128137 0.287738 0.874921 Al\n0.871758 0.712161 0.125018 Al\n0.371864 0.212262 0.625079 Al\n0.788059 0.963997 0.873082 Ni\n0.711934 0.536007 0.626917 Ni\n0.287973 0.463885 0.372954 Ni\n0.212029 0.036110 0.127044 Ni\n0.938495 0.786168 0.361922 O\n0.438881 0.285960 0.861971 O\n0.561504 0.713833 0.138078 O\n0.061120 0.214040 0.638030 O\n0.327499 0.099001 0.383085 O\n0.827304 0.598652 0.883176 O\n0.172500 0.401000 0.116915 O\n0.672696 0.901347 0.616825 O\n0.631609 0.485897 0.380754 O\n0.131072 0.986456 0.880837 O\n0.868392 0.014102 0.119246 O\n0.368928 0.513546 0.619163 O\n",
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{
"id": "mp-754285",
"created_at": "2022-09-04T14:45:05.941647Z",
"structure_string": "Li10 Mn2 O8\n1.0\n6.751315 0.000001 -0.000002\n0.000001 6.612453 -0.000006\n-0.000001 -0.000004 4.534550\nLi Mn O\n10 2 8\ndirect\n0.051929 0.008986 0.748389 Li\n0.051929 0.491014 0.748389 Li\n0.250000 0.750000 0.195731 Li\n0.448071 0.008986 0.748389 Li\n0.448071 0.491014 0.748389 Li\n0.551929 0.991014 0.251612 Li\n0.551930 0.508986 0.251612 Li\n0.750000 0.250000 0.804268 Li\n0.948071 0.991014 0.251612 Li\n0.948071 0.508986 0.251612 Li\n0.250000 0.250000 0.232882 Mn\n0.749998 0.750002 0.767114 Mn\n0.001421 0.250000 0.029817 O\n0.250000 0.996030 0.425398 O\n0.250000 0.503969 0.425398 O\n0.498580 0.250000 0.029818 O\n0.501420 0.750000 0.970184 O\n0.750000 0.003972 0.574600 O\n0.750000 0.496028 0.574601 O\n0.998581 0.750000 0.970185 O\n",
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{
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"structure_string": "Co6 O2 F10\n1.0\n5.672687 0.000000 0.000000\n1.917014 5.377073 0.000000\n2.379485 1.633588 6.945216\nCo O F\n6 2 10\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.366985 0.303371 0.166958 Co\n0.330105 0.322558 0.673476 Co\n0.669895 0.677442 0.326524 Co\n0.633015 0.696629 0.833042 Co\n0.653640 0.032497 0.158481 O\n0.346360 0.967503 0.841519 O\n0.694223 0.308250 0.497699 F\n0.054693 0.621455 0.165300 F\n0.109855 0.105714 0.204415 F\n0.764294 0.765838 0.537089 F\n0.431121 0.435231 0.869293 F\n0.235706 0.234162 0.462911 F\n0.890145 0.894286 0.795585 F\n0.568879 0.564769 0.130707 F\n0.305777 0.691750 0.502301 F\n0.945307 0.378545 0.834700 F\n",
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{
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{
"id": "mp-754288",
"created_at": "2022-09-04T14:40:15.939847Z",
"structure_string": "Mg1 Fe11 O18\n1.0\n5.496977 0.000000 0.000000\n-0.698101 7.501601 0.000000\n-2.380916 -3.743204 7.700750\nMg Fe O\n1 11 18\ndirect\n0.714444 0.143106 0.000314 Mg\n0.705201 0.647715 0.001562 Fe\n0.294863 0.855638 0.999744 Fe\n0.626644 0.185545 0.668609 Fe\n0.037345 0.480370 0.667385 Fe\n0.300520 0.348977 0.001062 Fe\n0.958128 0.020011 0.331038 Fe\n0.038491 0.978190 0.667154 Fe\n0.377558 0.315080 0.332753 Fe\n0.625667 0.690359 0.667382 Fe\n0.372731 0.813285 0.333071 Fe\n0.961993 0.516936 0.331116 Fe\n0.395350 0.651375 0.797335 O\n0.594581 0.353773 0.897370 O\n0.933854 0.686485 0.869316 O\n0.065417 0.316158 0.434115 O\n0.729682 0.979389 0.760387 O\n0.034689 0.286819 0.769520 O\n0.631575 0.381368 0.567201 O\n0.291467 0.047332 0.898432 O\n0.266918 0.019108 0.534650 O\n0.731240 0.983525 0.462957 O\n0.698948 0.945817 0.103466 O\n0.369238 0.621730 0.436890 O\n0.965597 0.714073 0.233371 O\n0.933761 0.681800 0.563519 O\n0.265994 0.017667 0.231554 O\n0.394752 0.644852 0.099971 O\n0.078892 0.321245 0.134634 O\n0.604460 0.352273 0.204120 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.845353042399986,
"density_atomic": 0.09447357490237554,
"volume": 317.54911392948304,
"volume_molar": 6.374418207655413,
"formula_full": "Mg1 Fe11 O18",
"formula_reduced": "MgFe11O18",
"formula_anonymous": "AB11C18",
"energy": -234.46801708,
"energy_per_atom": -7.815600569333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.28601708,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0002206,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.923000Z",
"spacegroup": 1
},
{
"id": "mp-754289",
"created_at": "2022-09-04T14:48:13.335217Z",
"structure_string": "Mn4 Hg4 O14\n1.0\n0.000189 5.074768 5.074796\n5.074625 0.000321 5.074666\n5.074853 5.074863 0.000093\nMn Hg O\n4 4 14\ndirect\n0.000001 0.999996 0.000002 Mn\n0.499998 0.000005 0.999994 Mn\n0.999997 0.000001 0.500000 Mn\n0.000009 0.499997 0.999998 Mn\n0.499998 0.000000 0.500001 Hg\n0.500001 0.500001 0.000000 Hg\n0.999999 0.499999 0.500002 Hg\n0.500000 0.500002 0.499998 Hg\n0.678880 0.071103 0.071108 O\n0.928910 0.321112 0.321115 O\n0.071091 0.071111 0.678893 O\n0.678878 0.678893 0.071103 O\n0.374968 0.374999 0.375004 O\n0.678868 0.071111 0.678883 O\n0.071087 0.678896 0.071110 O\n0.321126 0.928893 0.321116 O\n0.928905 0.928886 0.321112 O\n0.321129 0.321110 0.928892 O\n0.625031 0.625001 0.624996 O\n0.928916 0.321099 0.928893 O\n0.071089 0.678890 0.678883 O\n0.321116 0.928897 0.928894 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mn",
"Hg",
"O"
],
"chemical_system": "Hg-Mn-O",
"density": 7.916844665013236,
"density_atomic": 0.08417274564509346,
"volume": 261.36726123632644,
"volume_molar": 7.154501987367499,
"formula_full": "Mn4 Hg4 O14",
"formula_reduced": "Mn2Hg2O7",
"formula_anonymous": "A2B2C7",
"energy": -132.81994538,
"energy_per_atom": -6.0372702445454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.52994538,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0028096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:39.564000Z",
"spacegroup": 227
}
]
}