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{
"id": "mp-752972",
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"formula_full": "Li2 Mn2 F8",
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{
"id": "mp-752974",
"created_at": "2022-09-04T14:47:03.557009Z",
"structure_string": "V4 O4 F8\n1.0\n-0.000314 -0.000873 3.731866\n0.234657 -9.669667 0.002521\n6.169856 0.071851 -0.000674\nV O F\n4 4 8\ndirect\n0.534375 0.496733 0.246761 V\n0.034366 0.996733 0.996766 V\n0.534439 0.496733 0.746764 V\n0.034434 0.996733 0.496762 V\n0.984986 0.496638 0.746876 O\n0.985051 0.496638 0.246876 O\n0.485054 0.996638 0.996876 O\n0.484991 0.996638 0.496876 O\n0.980538 0.125726 0.244206 F\n0.980538 0.125724 0.744145 F\n0.480538 0.625721 0.494205 F\n0.480538 0.625722 0.994146 F\n0.480798 0.367746 0.499339 F\n0.480799 0.367745 0.999280 F\n0.980799 0.867743 0.749279 F\n0.980799 0.867741 0.249340 F\n",
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{
"id": "mp-752975",
"created_at": "2022-09-04T14:44:29.536739Z",
"structure_string": "Fe4 O4 F4\n1.0\n3.095313 0.000000 0.000000\n0.000000 6.691720 0.000000\n0.000000 0.000000 6.694990\nFe O F\n4 4 4\ndirect\n0.000000 0.983296 0.728201 Fe\n0.000000 0.483296 0.271799 Fe\n0.500000 0.522318 0.736104 Fe\n0.500000 0.022318 0.263896 Fe\n0.500000 0.499393 0.445726 O\n0.000000 0.693805 0.759224 O\n0.000000 0.193805 0.240776 O\n0.500000 0.999393 0.554274 O\n0.500000 0.999134 0.945489 F\n0.000000 0.302055 0.758858 F\n0.000000 0.802055 0.241142 F\n0.500000 0.499134 0.054511 F\n",
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{
"id": "mp-752976",
"created_at": "2022-09-04T14:45:53.319409Z",
"structure_string": "Mn8 O2 F12\n1.0\n-0.000004 -0.000004 5.243378\n7.282365 -0.004430 -0.000006\n-0.004430 7.282347 -0.000006\nMn O F\n8 2 12\ndirect\n0.054043 0.250116 0.499954 Mn\n0.554008 0.499957 0.250117 Mn\n0.945973 0.750118 0.999942 Mn\n0.445968 0.999942 0.750123 Mn\n0.554030 0.000058 0.249878 Mn\n0.054042 0.249867 0.000063 Mn\n0.445961 0.500056 0.749871 Mn\n0.945964 0.749879 0.500067 Mn\n0.250005 0.249998 0.750002 O\n0.750001 0.750007 0.249997 O\n0.832457 0.249997 0.250001 F\n0.332455 0.250002 0.249992 F\n0.167543 0.749997 0.749997 F\n0.667548 0.750002 0.749997 F\n0.749996 0.040458 0.959549 F\n0.750000 0.039928 0.539929 F\n0.750004 0.459552 0.540460 F\n0.750005 0.460061 0.960060 F\n0.250000 0.539928 0.039929 F\n0.249997 0.540465 0.459550 F\n0.250001 0.959553 0.040461 F\n0.249999 0.960059 0.460061 F\n",
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{
"id": "mp-752977",
"created_at": "2022-09-04T14:44:54.644980Z",
"structure_string": "Co6 O9 F3\n1.0\n3.079468 -3.370278 0.000000\n3.079468 3.370278 0.000000\n0.000000 0.000000 8.716038\nCo O F\n6 9 3\ndirect\n0.997077 0.002923 0.665438 Co\n0.997077 0.002923 0.334562 Co\n0.987548 0.012452 0.000000 Co\n0.459976 0.540024 0.500000 Co\n0.529776 0.470224 0.830649 Co\n0.529776 0.470224 0.169351 Co\n0.815658 0.184342 0.828617 O\n0.815658 0.184342 0.171383 O\n0.302827 0.314171 0.333913 O\n0.302827 0.314171 0.666087 O\n0.320660 0.297901 0.000000 O\n0.702099 0.679340 0.000000 O\n0.685829 0.697173 0.666087 O\n0.685829 0.697173 0.333913 O\n0.174503 0.825497 0.500000 O\n0.792717 0.207283 0.500000 F\n0.200081 0.799919 0.832605 F\n0.200081 0.799919 0.167395 F\n",
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{
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"structure_string": "Mn6 O4 F8\n1.0\n-4.791154 0.000008 -0.000005\n-0.000015 4.755874 -6.417863\n0.000005 -4.754748 -3.207799\nMn O F\n6 4 8\ndirect\n0.461116 0.990172 0.497462 Mn\n0.499945 0.666655 0.166680 Mn\n0.538873 0.343155 0.835882 Mn\n0.999984 0.666684 0.666627 Mn\n0.961149 0.343147 0.335877 Mn\n0.038870 0.990182 0.997450 Mn\n0.813967 0.449327 0.629271 O\n0.686044 0.449327 0.129271 O\n0.313969 0.884008 0.204069 O\n0.186045 0.884008 0.704065 O\n0.789198 0.764031 0.969523 F\n0.802648 0.091678 0.293474 F\n0.697359 0.091678 0.793472 F\n0.710812 0.764031 0.469523 F\n0.289202 0.569304 0.863814 F\n0.302651 0.241655 0.539864 F\n0.210809 0.569304 0.363814 F\n0.197360 0.241655 0.039864 F\n",
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{
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{
"id": "mp-752980",
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{
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"structure_string": "Li3 Fe2 Ni3 O10\n1.0\n5.048014 0.000000 0.000000\n0.906492 4.987531 0.000000\n2.514656 2.057608 6.978873\nLi Fe Ni O\n3 2 3 10\ndirect\n0.519049 0.762967 0.428743 Li\n0.483122 0.394561 0.215201 Li\n0.496092 0.230633 0.599653 Li\n0.010246 0.890838 0.690166 Fe\n0.994922 0.108402 0.306260 Fe\n0.499066 0.995780 0.997078 Ni\n0.988219 0.306406 0.896792 Ni\n0.007210 0.702979 0.097242 Ni\n0.226634 0.959284 0.861386 O\n0.770118 0.905982 0.527149 O\n0.780474 0.666430 0.953076 O\n0.212259 0.560685 0.667022 O\n0.244545 0.777611 0.219709 O\n0.752178 0.193883 0.768543 O\n0.776452 0.452413 0.321386 O\n0.230298 0.319788 0.069516 O\n0.243624 0.106063 0.452954 O\n0.759721 0.053089 0.140820 O\n",
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{
"id": "mp-752982",
"created_at": "2022-09-04T14:46:04.947396Z",
"structure_string": "Li4 Mn4 O2 F12\n1.0\n8.842978 0.437130 0.152270\n-2.278107 6.014324 -0.038801\n1.210919 -0.011624 5.347357\nLi Mn O F\n4 4 2 12\ndirect\n0.270126 0.604928 0.085572 Li\n0.359984 0.758083 0.549278 Li\n0.640013 0.241928 0.450726 Li\n0.729874 0.395081 0.914408 Li\n0.177126 0.000308 0.330610 Mn\n0.303439 0.203387 0.789101 Mn\n0.696544 0.796545 0.210988 Mn\n0.823037 0.999669 0.669211 Mn\n0.361200 0.102505 0.463830 O\n0.638801 0.897503 0.536206 O\n0.155370 0.710594 0.404672 F\n0.261268 0.910465 0.935012 F\n0.051198 0.083488 0.707079 F\n0.220709 0.273895 0.148361 F\n0.296458 0.495920 0.739299 F\n0.460805 0.704714 0.201200 F\n0.539166 0.295307 0.798813 F\n0.703517 0.504099 0.260715 F\n0.779264 0.726104 0.851654 F\n0.948782 0.916532 0.292936 F\n0.738703 0.089554 0.065004 F\n0.844614 0.289392 0.595326 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.9200940463719776,
"density_atomic": 0.0762321123564308,
"volume": 288.592291620319,
"volume_molar": 7.899742738129678,
"formula_full": "Li4 Mn4 O2 F12",
"formula_reduced": "Li2Mn2OF6",
"formula_anonymous": "AB2C2D6",
"energy": -137.62555728,
"energy_per_atom": -6.2557071490909095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.03555728,
"band_gap": 1.2127,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9993459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.536000Z",
"spacegroup": 2
},
{
"id": "mp-752983",
"created_at": "2022-09-04T14:46:16.938504Z",
"structure_string": "Ce1 Zr7 O16\n1.0\n3.669559 6.463087 0.000000\n-3.669559 6.463087 0.000000\n0.000000 2.293939 6.041865\nCe Zr O\n1 7 16\ndirect\n0.000025 0.000025 0.999038 Ce\n0.252180 0.749799 0.498147 Zr\n0.252189 0.252189 0.498152 Zr\n0.498375 0.498375 0.997866 Zr\n0.749799 0.252180 0.498147 Zr\n0.502162 0.995721 0.001718 Zr\n0.749175 0.749175 0.504001 Zr\n0.995721 0.502162 0.001718 Zr\n0.076971 0.076971 0.636145 O\n0.201857 0.201857 0.901528 O\n0.422942 0.926241 0.349342 O\n0.178674 0.670223 0.848975 O\n0.316764 0.789456 0.105801 O\n0.049093 0.548975 0.598070 O\n0.705503 0.705503 0.888597 O\n0.575489 0.575489 0.650436 O\n0.447025 0.447025 0.411452 O\n0.326660 0.326660 0.152762 O\n0.926241 0.422942 0.349342 O\n0.548975 0.049093 0.598070 O\n0.670223 0.178674 0.848975 O\n0.789456 0.316764 0.105801 O\n0.948013 0.948013 0.403243 O\n0.816500 0.816500 0.152673 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ce",
"Zr",
"O"
],
"chemical_system": "Ce-O-Zr",
"density": 5.995120431483423,
"density_atomic": 0.08374451121787888,
"volume": 286.58594636201263,
"volume_molar": 7.191087120124376,
"formula_full": "Ce1 Zr7 O16",
"formula_reduced": "CeZr7O16",
"formula_anonymous": "AB7C16",
"energy": -235.66920194,
"energy_per_atom": -9.819550080833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.67720194000003,
"band_gap": 2.264,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.417000Z",
"spacegroup": 8
}
]
}