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{
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{
"id": "mp-1174823",
"created_at": "2022-09-04T14:48:19.453785Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.443259 16.938315 0.000000\n-1.443259 16.938315 0.000000\n0.000000 0.362128 5.178048\nLi Mn Co O\n8 2 4 14\ndirect\n0.497285 0.497285 0.503877 Li\n0.071170 0.071170 0.634607 Li\n0.641208 0.641208 0.788720 Li\n0.211930 0.211930 0.932485 Li\n0.788264 0.788264 0.061299 Li\n0.926413 0.926413 0.351812 Li\n0.361150 0.361150 0.231861 Li\n0.430219 0.430219 0.851374 Li\n0.998293 0.998293 0.989172 Mn\n0.285961 0.285961 0.575680 Mn\n0.571417 0.571417 0.141271 Co\n0.142685 0.142685 0.278766 Co\n0.713162 0.713162 0.428805 Co\n0.863648 0.863648 0.746650 Co\n0.468950 0.468950 0.161251 O\n0.036792 0.036792 0.284879 O\n0.607512 0.607512 0.445833 O\n0.181213 0.181213 0.581241 O\n0.754090 0.754090 0.741116 O\n0.889357 0.889357 0.032680 O\n0.320313 0.320313 0.849720 O\n0.533289 0.533289 0.840940 O\n0.106009 0.106009 0.976975 O\n0.678231 0.678231 0.113242 O\n0.247564 0.247564 0.295608 O\n0.814994 0.814994 0.402936 O\n0.968415 0.968415 0.709265 O\n0.390467 0.390467 0.547933 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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"spacegroup": 8
},
{
"id": "mp-1237991",
"created_at": "2022-09-04T14:46:11.294852Z",
"structure_string": "Ge7 H4 O22\n1.0\n5.573461 -5.569569 0.000000\n5.573461 5.569569 0.000000\n0.007782 0.000000 7.879309\nGe H O\n7 4 22\ndirect\n0.152563 0.152563 0.844928 Ge\n0.844928 0.152563 0.152563 Ge\n0.152563 0.844928 0.152563 Ge\n0.847510 0.847510 0.847510 Ge\n0.499616 0.999453 0.999453 Ge\n0.999454 0.499616 0.999453 Ge\n0.999454 0.999454 0.499616 Ge\n0.184371 0.184371 0.184371 H\n0.812525 0.187414 0.812525 H\n0.187414 0.812525 0.812525 H\n0.812525 0.812525 0.187414 H\n0.112677 0.112677 0.112677 O\n0.886308 0.113466 0.886308 O\n0.113466 0.886308 0.886308 O\n0.886308 0.886308 0.113466 O\n0.377051 0.131980 0.868048 O\n0.131980 0.377051 0.868048 O\n0.131677 0.131677 0.620908 O\n0.620908 0.131677 0.131677 O\n0.868048 0.377051 0.131980 O\n0.868048 0.131980 0.377051 O\n0.377051 0.868048 0.131980 O\n0.131677 0.620908 0.131677 O\n0.131980 0.868048 0.377051 O\n0.622296 0.867603 0.867603 O\n0.867603 0.622296 0.867603 O\n0.867603 0.867603 0.622296 O\n0.503074 0.503074 0.997779 O\n0.997779 0.503074 0.503074 O\n0.503074 0.997779 0.503074 O\n0.675858 0.323752 0.675858 O\n0.323752 0.675858 0.675858 O\n0.675858 0.675858 0.323753 O\n",
"nsites": 33,
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"elements": [
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"chemical_system": "Ge-H-O",
"density": 2.9345984810854833,
"density_atomic": 0.06746045353718644,
"volume": 489.17548385305923,
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"formula_full": "Ge7 H4 O22",
"formula_reduced": "Ge7(H2O11)2",
"formula_anonymous": "A4B7C22",
"energy": -190.53329778,
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"updated_at": "2021-11-28T01:37:20.471000Z",
"spacegroup": 160
},
{
"id": "mp-1174727",
"created_at": "2022-09-04T14:42:04.365626Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.985938 0.000000 0.000000\n1.476812 6.280176 0.000000\n0.912462 1.409997 13.529002\nLi Mn Co O\n8 2 4 14\ndirect\n0.146949 0.924060 0.785634 Li\n0.984737 0.501022 0.508395 Li\n0.848554 0.068433 0.214012 Li\n0.562320 0.229549 0.643343 Li\n0.430904 0.785789 0.356401 Li\n0.284332 0.361518 0.070127 Li\n0.731297 0.628632 0.927805 Li\n0.886486 0.562578 0.708246 Li\n0.003150 0.999872 0.999292 Mn\n0.295304 0.849407 0.575251 Mn\n0.702797 0.157203 0.430266 Co\n0.553046 0.712875 0.143627 Co\n0.450066 0.295160 0.850125 Co\n0.126669 0.428139 0.283347 Co\n0.599209 0.984971 0.892650 O\n0.427887 0.557773 0.603237 O\n0.261242 0.122093 0.325681 O\n0.046517 0.248507 0.759554 O\n0.833274 0.839788 0.475822 O\n0.677857 0.409129 0.180773 O\n0.157066 0.691483 0.040571 O\n0.749056 0.888983 0.664511 O\n0.571575 0.455702 0.387421 O\n0.401963 0.018019 0.106821 O\n0.157839 0.165114 0.531523 O\n0.955963 0.736055 0.246731 O\n0.847701 0.304924 0.960613 O\n0.306240 0.573220 0.828221 O\n",
"nsites": 28,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.091664480955425,
"density_atomic": 0.11036710978058518,
"volume": 253.6987700019079,
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.6357685,
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"updated_at": "2021-11-28T01:35:32.275000Z",
"spacegroup": 1
},
{
"id": "mp-1311311",
"created_at": "2022-09-04T14:48:26.384591Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.101203 0.022044 -0.042833\n2.490128 1.553932 7.812389\n-0.036393 -8.852061 -0.077855\nLi Co P O\n4 4 4 16\ndirect\n0.761204 0.473026 0.076547 Li\n0.261740 0.474950 0.577334 Li\n0.376206 0.253136 0.211396 Li\n0.872776 0.258351 0.713178 Li\n0.471597 0.056347 0.509156 Co\n0.165121 0.671331 0.279323 Co\n0.972300 0.053737 0.009283 Co\n0.667737 0.673099 0.780205 Co\n0.691497 0.618140 0.436054 P\n0.192002 0.615022 0.934260 P\n0.945854 0.109703 0.352595 P\n0.443952 0.109078 0.851887 P\n0.043192 0.914979 0.319396 O\n0.535530 0.913895 0.818007 O\n0.595310 0.812713 0.466915 O\n0.087385 0.809744 0.965938 O\n0.880780 0.548983 0.284860 O\n0.385259 0.548243 0.784759 O\n0.200830 0.179067 0.372877 O\n0.701332 0.175760 0.872441 O\n0.256607 0.176162 0.003620 O\n0.757131 0.177711 0.503826 O\n0.355461 0.553618 0.073045 O\n0.856859 0.555205 0.573847 O\n0.436410 0.548883 0.415756 O\n0.939957 0.542535 0.911934 O\n0.780710 0.173269 0.214987 O\n0.279668 0.174493 0.715106 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.02566152099445,
"density_atomic": 0.07929763148191114,
"volume": 353.10007974686073,
"volume_molar": 7.594351366438644,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:39:15.227000Z",
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{
"id": "mp-1208686",
"created_at": "2022-09-04T14:47:22.677520Z",
"structure_string": "Sr4 Ca4 Cr4 F28\n1.0\n7.410771 0.000000 0.000000\n0.000000 8.094729 0.000000\n0.000000 0.000000 10.012358\nSr Ca Cr F\n4 4 4 28\ndirect\n0.250000 0.803271 0.394298 Sr\n0.750000 0.196729 0.605702 Sr\n0.750000 0.696729 0.894298 Sr\n0.250000 0.303271 0.105702 Sr\n0.250000 0.618663 0.743372 Ca\n0.750000 0.381337 0.256628 Ca\n0.750000 0.881337 0.243372 Ca\n0.250000 0.118663 0.756628 Ca\n0.250000 0.814646 0.054754 Cr\n0.750000 0.185354 0.945246 Cr\n0.750000 0.685354 0.554754 Cr\n0.250000 0.314646 0.445246 Cr\n0.250000 0.601364 0.137367 F\n0.750000 0.398636 0.862633 F\n0.750000 0.898636 0.637367 F\n0.250000 0.101364 0.362633 F\n0.250000 0.536738 0.521708 F\n0.750000 0.463262 0.478292 F\n0.750000 0.963262 0.021708 F\n0.250000 0.036738 0.978292 F\n0.077123 0.741013 0.919858 F\n0.922877 0.258987 0.080142 F\n0.922877 0.758987 0.419858 F\n0.577123 0.258987 0.080142 F\n0.077123 0.241013 0.580142 F\n0.422877 0.741013 0.919858 F\n0.422877 0.241013 0.580142 F\n0.577123 0.758987 0.419858 F\n0.250000 0.873919 0.641425 F\n0.750000 0.126081 0.358575 F\n0.750000 0.626081 0.141425 F\n0.250000 0.373919 0.858575 F\n0.565596 0.621338 0.684675 F\n0.434404 0.378662 0.315325 F\n0.434404 0.878662 0.184675 F\n0.065596 0.378662 0.315325 F\n0.565596 0.121338 0.815325 F\n0.934404 0.621338 0.684675 F\n0.934404 0.121338 0.815325 F\n0.065596 0.878662 0.184675 F\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ca-Cr-F-Sr",
"density": 3.45789000421341,
"density_atomic": 0.0665974981471084,
"volume": 600.6231632251903,
"volume_molar": 9.04259308164638,
"formula_full": "Sr4 Ca4 Cr4 F28",
"formula_reduced": "SrCaCrF7",
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"spacegroup": 62
},
{
"id": "mp-755088",
"created_at": "2022-09-04T14:44:00.686321Z",
"structure_string": "Li1 V6 O7 F5\n1.0\n5.703265 0.000000 0.000000\n1.937018 5.391547 0.000000\n2.645794 1.913332 6.987012\nLi V O F\n1 6 7 5\ndirect\n0.579539 0.086075 0.419806 Li\n0.294830 0.325130 0.145661 V\n0.667655 0.657282 0.313084 V\n0.013792 0.998946 0.506429 V\n0.327721 0.348455 0.690157 V\n0.678408 0.693505 0.843949 V\n0.022401 0.971941 0.997561 V\n0.772886 0.775629 0.033830 O\n0.945843 0.353426 0.332930 O\n0.374065 0.977881 0.335119 O\n0.032393 0.644674 0.671274 O\n0.636005 0.053954 0.653936 O\n0.220958 0.218749 0.964784 O\n0.316595 0.680364 0.996686 O\n0.416062 0.435719 0.372860 F\n0.901468 0.889421 0.301351 F\n0.109132 0.105929 0.701080 F\n0.569813 0.582812 0.624393 F\n0.703798 0.292139 0.003425 F\n",
"nsites": 19,
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"elements": [
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"formula_full": "Li1 V6 O7 F5",
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"updated_at": "2021-11-28T01:36:10.376000Z",
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{
"id": "mp-1345463",
"created_at": "2022-09-04T14:44:13.833692Z",
"structure_string": "Al4 Cr4 O12\n1.0\n5.019513 0.000000 0.000000\n0.000000 5.052393 0.000000\n0.000000 0.000000 7.532182\nAl Cr O\n4 4 12\ndirect\n0.988192 0.977569 0.750000 Al\n0.488192 0.522431 0.250000 Al\n0.511808 0.477569 0.750000 Al\n0.011808 0.022431 0.250000 Al\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.660014 0.337016 0.421399 O\n0.160014 0.162984 0.578601 O\n0.839986 0.837016 0.078601 O\n0.339986 0.662984 0.921399 O\n0.339986 0.662984 0.578601 O\n0.839986 0.837016 0.421399 O\n0.160014 0.162984 0.921399 O\n0.660014 0.337016 0.078601 O\n0.141489 0.378420 0.250000 O\n0.641489 0.121580 0.750000 O\n0.358511 0.878420 0.250000 O\n0.858511 0.621580 0.750000 O\n",
"nsites": 20,
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"volume": 191.0202958801217,
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"formula_full": "Al4 Cr4 O12",
"formula_reduced": "AlCrO3",
"formula_anonymous": "ABC3",
"energy": -167.37570381,
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"updated_at": "2021-11-28T01:36:27.518000Z",
"spacegroup": 62
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{
"id": "mp-777295",
"created_at": "2022-09-04T14:44:42.688078Z",
"structure_string": "Tm4 Cr4 O12\n1.0\n5.245547 0.000000 0.000000\n0.000000 5.566179 0.000000\n0.000000 0.000000 7.594008\nTm Cr O\n4 4 12\ndirect\n0.520702 0.569641 0.250000 Tm\n0.979298 0.069641 0.250000 Tm\n0.479298 0.430359 0.750000 Tm\n0.020702 0.930359 0.750000 Tm\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.378939 0.952227 0.250000 O\n0.121061 0.452227 0.250000 O\n0.621061 0.047773 0.750000 O\n0.878939 0.547773 0.750000 O\n0.810347 0.805259 0.061479 O\n0.689653 0.305259 0.438521 O\n0.189653 0.194741 0.561479 O\n0.310347 0.694741 0.938521 O\n0.189653 0.194741 0.938521 O\n0.310347 0.694741 0.561479 O\n0.810347 0.805259 0.438521 O\n0.689653 0.305259 0.061479 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 8.056138668003982,
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"volume": 221.72721467723775,
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"formula_full": "Tm4 Cr4 O12",
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"energy": -180.86589813,
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{
"id": "mp-1176619",
"created_at": "2022-09-04T14:47:13.569600Z",
"structure_string": "Li4 Mn4 F20\n1.0\n6.864480 0.000000 0.000000\n0.000000 7.098134 0.000000\n0.000000 0.000000 7.614704\nLi Mn F\n4 4 20\ndirect\n0.751343 0.250000 0.017008 Li\n0.251343 0.750000 0.482992 Li\n0.748657 0.250000 0.517008 Li\n0.248657 0.750000 0.982992 Li\n0.746966 0.750000 0.119507 Mn\n0.246966 0.250000 0.380493 Mn\n0.753034 0.750000 0.619507 Mn\n0.253034 0.250000 0.880493 Mn\n0.011937 0.750000 0.115518 F\n0.481586 0.750000 0.124921 F\n0.258458 0.250000 0.129137 F\n0.746150 0.006095 0.122447 F\n0.746150 0.493905 0.122447 F\n0.246150 0.506095 0.377553 F\n0.246150 0.993905 0.377553 F\n0.758458 0.750000 0.370863 F\n0.981586 0.250000 0.375079 F\n0.511937 0.250000 0.384482 F\n0.488063 0.750000 0.615518 F\n0.018414 0.750000 0.624921 F\n0.241542 0.250000 0.629137 F\n0.753850 0.006095 0.622447 F\n0.753850 0.493905 0.622447 F\n0.253850 0.506095 0.877553 F\n0.253850 0.993905 0.877553 F\n0.741542 0.750000 0.870863 F\n0.518414 0.250000 0.875079 F\n0.988063 0.250000 0.884482 F\n",
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"elements": [
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