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{
"id": "mp-755985",
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{
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"structure_string": "Mn6 O7 F5\n1.0\n4.670971 0.000000 0.000000\n0.181490 5.615826 0.000000\n0.142529 0.565065 7.701282\nMn O F\n6 7 5\ndirect\n0.500485 0.500636 0.999577 Mn\n0.537039 0.842561 0.657855 Mn\n0.478352 0.170271 0.348131 Mn\n0.008035 0.328101 0.686285 Mn\n0.985059 0.660711 0.319324 Mn\n0.986382 0.996428 0.990517 Mn\n0.806726 0.045454 0.770395 O\n0.806490 0.708250 0.090974 O\n0.695326 0.538872 0.765292 O\n0.693647 0.872218 0.428089 O\n0.301323 0.122844 0.573683 O\n0.306625 0.465375 0.235485 O\n0.183416 0.292662 0.904346 O\n0.816583 0.357196 0.454104 F\n0.696951 0.194867 0.123567 F\n0.309816 0.808498 0.879052 F\n0.189042 0.625305 0.562247 F\n0.198703 0.969747 0.211077 F\n",
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{
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"structure_string": "La3 B6 Ru8\n1.0\n0.000000 4.921911 8.809044\n2.793867 0.000000 8.809044\n2.793867 4.921911 0.000000\nLa B Ru\n3 6 8\ndirect\n0.000000 0.000000 0.000000 La\n0.817990 0.817990 0.182010 La\n0.182010 0.182010 0.817990 La\n0.669161 0.330839 0.669161 B\n0.330839 0.669161 0.330839 B\n0.164994 0.493066 0.506934 B\n0.493066 0.164994 0.835006 B\n0.835006 0.506934 0.493066 B\n0.506934 0.835006 0.164994 B\n0.914186 0.914186 0.585814 Ru\n0.413180 0.413180 0.586820 Ru\n0.586820 0.586820 0.413180 Ru\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n0.085814 0.085814 0.414186 Ru\n0.585814 0.585814 0.914186 Ru\n0.414186 0.414186 0.085814 Ru\n",
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"volume": 242.26923013658362,
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"formula_full": "La3 B6 Ru8",
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{
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{
"id": "mp-1218325",
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"structure_string": "Sr1 Ce1 V1 O4\n1.0\n-1.962551 1.962551 6.269544\n1.962551 -1.962551 6.269544\n1.962551 1.962551 -6.269544\nSr Ce V O\n1 1 1 4\ndirect\n0.644079 0.644079 0.000000 Sr\n0.357322 0.357322 0.000000 Ce\n0.001257 0.001257 0.000000 V\n0.992446 0.492446 0.500000 O\n0.492446 0.992446 0.500000 O\n0.833305 0.833305 0.000000 O\n0.179144 0.179144 0.000000 O\n",
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"volume": 96.59126387410913,
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"formula_full": "Sr1 Ce1 V1 O4",
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{
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{
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"structure_string": "Li2 Ti4 O8\n1.0\n5.995036 0.000000 0.000000\n0.000000 5.144412 0.000000\n0.000000 0.063727 5.301115\nLi Ti O\n2 4 8\ndirect\n0.750000 0.322877 0.562791 Li\n0.250000 0.677123 0.437209 Li\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.750000 0.974945 0.014896 Ti\n0.250000 0.025055 0.985104 Ti\n0.489167 0.832660 0.197856 O\n0.750000 0.657319 0.795870 O\n0.010833 0.832660 0.197856 O\n0.250000 0.666183 0.801837 O\n0.510833 0.167340 0.802144 O\n0.750000 0.333817 0.198163 O\n0.989167 0.167340 0.802144 O\n0.250000 0.342681 0.204130 O\n",
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"formula_full": "Li2 Ti4 O8",
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{
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{
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"structure_string": "Li8 P4 S12\n1.0\n6.163653 0.000000 0.000000\n0.000000 6.439855 0.000000\n0.000000 0.000000 10.665745\nLi P S\n8 4 12\ndirect\n0.743799 0.499737 0.083256 Li\n0.756201 0.999737 0.083256 Li\n0.243799 0.000263 0.916744 Li\n0.256201 0.500263 0.583256 Li\n0.256201 0.500263 0.916744 Li\n0.243799 0.000263 0.583256 Li\n0.756201 0.999737 0.416744 Li\n0.743799 0.499737 0.416744 Li\n0.749940 0.296140 0.750000 P\n0.250060 0.703860 0.250000 P\n0.249940 0.203860 0.250000 P\n0.750060 0.796140 0.750000 P\n0.914008 0.750213 0.914092 S\n0.585992 0.250213 0.914092 S\n0.585992 0.250213 0.585908 S\n0.421740 0.754974 0.750000 S\n0.414008 0.749787 0.085908 S\n0.414008 0.749787 0.414092 S\n0.085992 0.249787 0.414092 S\n0.085992 0.249787 0.085908 S\n0.078260 0.254974 0.750000 S\n0.921740 0.745026 0.250000 S\n0.914008 0.750213 0.585908 S\n0.578260 0.245026 0.250000 S\n",
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{
"id": "mp-1219208",
"created_at": "2022-09-04T14:48:20.220098Z",
"structure_string": "Sm3 Ti4 Co1 O14\n1.0\n6.136756 -3.655579 0.000000\n6.136756 3.655579 0.000000\n3.959180 0.000000 5.945413\nSm Ti Co O\n3 4 1 14\ndirect\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Co\n0.931835 0.321636 0.321636 O\n0.327782 0.919052 0.919052 O\n0.321636 0.321636 0.931835 O\n0.919052 0.919052 0.327782 O\n0.919052 0.327782 0.919052 O\n0.321636 0.931835 0.321636 O\n0.068165 0.678364 0.678364 O\n0.672218 0.080948 0.080948 O\n0.678364 0.678364 0.068165 O\n0.080948 0.080948 0.672218 O\n0.080948 0.672218 0.080948 O\n0.678364 0.068165 0.678364 O\n0.388558 0.388558 0.388558 O\n0.611442 0.611442 0.611442 O\n",
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{
"id": "mp-761216",
"created_at": "2022-09-04T14:48:20.391306Z",
"structure_string": "Mn12 O10 F14\n1.0\n4.739842 0.000000 0.000000\n0.016701 5.731583 0.000000\n0.023900 0.020086 15.586386\nMn O F\n12 10 14\ndirect\n0.963354 0.165575 0.580866 Mn\n0.995408 0.814401 0.748306 Mn\n0.956716 0.164958 0.917096 Mn\n0.024206 0.154871 0.255298 Mn\n0.996097 0.864257 0.421478 Mn\n0.945312 0.837584 0.084721 Mn\n0.526992 0.333886 0.411381 Mn\n0.519548 0.340263 0.079083 Mn\n0.493877 0.373673 0.753738 Mn\n0.488352 0.636593 0.915734 Mn\n0.531988 0.656532 0.579676 Mn\n0.520186 0.655847 0.249075 Mn\n0.805506 0.108653 0.361619 O\n0.763238 0.105353 0.029118 O\n0.781972 0.904684 0.525711 O\n0.792349 0.894985 0.199425 O\n0.705943 0.390114 0.857770 O\n0.709650 0.599571 0.690257 O\n0.718562 0.389623 0.522181 O\n0.702385 0.594848 0.021431 O\n0.279724 0.609586 0.808128 O\n0.313677 0.373716 0.304893 O\n0.738844 0.118946 0.700373 F\n0.757753 0.888642 0.858691 F\n0.757405 0.608396 0.361307 F\n0.766990 0.403808 0.190918 F\n0.236281 0.370903 0.975274 F\n0.240180 0.380359 0.642437 F\n0.271211 0.634913 0.473510 F\n0.268912 0.613373 0.135338 F\n0.221630 0.124852 0.803898 F\n0.251418 0.135798 0.475593 F\n0.229920 0.892672 0.633852 F\n0.211572 0.865777 0.970940 F\n0.256660 0.123321 0.142557 F\n0.256177 0.868670 0.318324 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.255849716362716,
"density_atomic": 0.08501951487015735,
"volume": 423.4321973605655,
"volume_molar": 7.083245263392851,
"formula_full": "Mn12 O10 F14",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -272.83971778,
"energy_per_atom": -7.578881049444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.48571778,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.0033171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.851000Z",
"spacegroup": 1
}
]
}