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{
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{
"id": "mp-1518389",
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"structure_string": "Sr1 Eu1 Nb1 Cr1 O6\n1.0\n-0.000000 -4.008074 -4.008074\n4.008074 0.000000 -4.008074\n4.008074 -4.008074 -0.000000\nSr Eu Nb Cr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Nb\n0.000000 -0.000000 -0.000000 Cr\n0.751144 0.248856 0.248856 O\n0.248856 0.751144 0.751144 O\n0.751144 0.248856 0.751144 O\n0.248856 0.751144 0.248856 O\n0.751144 0.751144 0.248856 O\n0.248856 0.248856 0.751144 O\n",
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{
"id": "mp-772975",
"created_at": "2022-09-04T14:47:15.583093Z",
"structure_string": "Li8 Fe4 P6 O24\n1.0\n8.393271 0.000000 0.000000\n4.114072 7.334220 0.000000\n4.174260 2.470877 7.832117\nLi Fe P O\n8 4 6 24\ndirect\n0.918532 0.662406 0.142815 Li\n0.668457 0.273070 0.137688 Li\n0.273858 0.933822 0.102373 Li\n0.737217 0.215632 0.585532 Li\n0.262783 0.784368 0.414468 Li\n0.726142 0.066178 0.897627 Li\n0.331543 0.726930 0.862312 Li\n0.081468 0.337594 0.857185 Li\n0.654492 0.646107 0.039462 Fe\n0.148953 0.152226 0.557534 Fe\n0.851047 0.847774 0.442466 Fe\n0.345508 0.353893 0.960538 Fe\n0.961543 0.243472 0.243160 P\n0.537380 0.955732 0.255803 P\n0.249716 0.544399 0.250623 P\n0.750284 0.455601 0.749377 P\n0.462620 0.044268 0.744197 P\n0.038457 0.756528 0.756840 P\n0.547266 0.144245 0.106390 O\n0.197127 0.565677 0.099223 O\n0.151349 0.200476 0.095871 O\n0.837948 0.456766 0.195472 O\n0.856118 0.118213 0.269790 O\n0.994872 0.187732 0.414900 O\n0.740928 0.846184 0.279370 O\n0.487630 0.833823 0.207651 O\n0.464355 0.499695 0.200072 O\n0.812967 0.608131 0.587429 O\n0.859703 0.255906 0.713547 O\n0.617893 0.008671 0.577737 O\n0.382107 0.991329 0.422263 O\n0.140297 0.744094 0.286453 O\n0.187033 0.391869 0.412571 O\n0.535645 0.500305 0.799928 O\n0.512370 0.166177 0.792349 O\n0.259072 0.153816 0.720630 O\n0.005128 0.812268 0.585100 O\n0.143882 0.881787 0.730210 O\n0.162052 0.543234 0.804528 O\n0.848651 0.799524 0.904129 O\n0.802873 0.434323 0.900777 O\n0.452734 0.855755 0.893610 O\n",
"nsites": 42,
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"elements": [
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],
"chemical_system": "Fe-Li-O-P",
"density": 2.9231928229059037,
"density_atomic": 0.08711339611413127,
"volume": 482.1302104325478,
"volume_molar": 6.912990456841007,
"formula_full": "Li8 Fe4 P6 O24",
"formula_reduced": "Li4Fe2(PO4)3",
"formula_anonymous": "A2B3C4D12",
"energy": -306.10625682,
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"updated_at": "2021-11-28T01:38:00.630000Z",
"spacegroup": 2
},
{
"id": "mp-20977",
"created_at": "2022-09-04T14:47:15.609987Z",
"structure_string": "Cu4 Te4 O12\n1.0\n5.821665 0.000000 0.000000\n0.000000 6.069741 0.000000\n0.000000 0.000000 7.200504\nCu Te O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.993074 0.992411 0.250000 Te\n0.493074 0.507589 0.750000 Te\n0.506926 0.492411 0.250000 Te\n0.006926 0.007589 0.750000 Te\n0.411973 0.699632 0.442902 O\n0.911973 0.800368 0.557098 O\n0.088027 0.199632 0.057098 O\n0.588027 0.300368 0.942902 O\n0.588027 0.300368 0.557098 O\n0.088027 0.199632 0.442902 O\n0.911973 0.800368 0.942902 O\n0.411973 0.699632 0.057098 O\n0.662418 0.050788 0.250000 O\n0.162418 0.449212 0.750000 O\n0.837582 0.550788 0.250000 O\n0.337582 0.949212 0.750000 O\n",
"nsites": 20,
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"elements": [
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"Te",
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],
"chemical_system": "Cu-O-Te",
"density": 6.242933004887723,
"density_atomic": 0.07860491980084809,
"volume": 254.4370002624723,
"volume_molar": 7.661277150663826,
"formula_full": "Cu4 Te4 O12",
"formula_reduced": "CuTeO3",
"formula_anonymous": "ABC3",
"energy": -112.64065656,
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"updated_at": "2021-11-28T01:38:01.378000Z",
"spacegroup": 62
},
{
"id": "mp-570987",
"created_at": "2022-09-04T14:47:15.627150Z",
"structure_string": "Ce12 Al4\n1.0\n5.205151 0.000000 0.000000\n0.000000 6.678812 0.000000\n0.000000 0.206362 11.854861\nCe Al\n12 4\ndirect\n0.750000 0.506382 0.326403 Ce\n0.250000 0.742873 0.394380 Ce\n0.250000 0.724303 0.928632 Ce\n0.750000 0.275697 0.071368 Ce\n0.750000 0.257127 0.605620 Ce\n0.250000 0.493618 0.673597 Ce\n0.250000 0.989866 0.199598 Ce\n0.250000 0.284252 0.926876 Ce\n0.250000 0.221135 0.402314 Ce\n0.750000 0.778865 0.597686 Ce\n0.750000 0.715748 0.073124 Ce\n0.750000 0.010134 0.800402 Ce\n0.750000 0.996250 0.339153 Al\n0.250000 0.488016 0.169523 Al\n0.250000 0.003750 0.660847 Al\n0.750000 0.511984 0.830477 Al\n",
"nsites": 16,
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"elements": [
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"Al"
],
"chemical_system": "Al-Ce",
"density": 7.209541531657666,
"density_atomic": 0.03882316743007268,
"volume": 412.1250546807857,
"volume_molar": 15.511719312564928,
"formula_full": "Ce12 Al4",
"formula_reduced": "Ce3Al",
"formula_anonymous": "AB3",
"energy": -88.78968076,
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"updated_at": "2021-11-28T01:38:03.873000Z",
"spacegroup": 11
},
{
"id": "mp-33314",
"created_at": "2022-09-04T14:47:15.655551Z",
"structure_string": "Li6 Mn4 O8\n1.0\n-3.126374 3.136852 4.247517\n3.126374 -3.136852 4.247517\n3.126374 3.136852 -4.247517\nLi Mn O\n6 4 8\ndirect\n0.132837 0.382837 0.750000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.867163 0.617163 0.250000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.733244 0.726955 0.493711 O\n0.756947 0.254789 0.502158 O\n0.252631 0.254789 0.997842 O\n0.266756 0.760467 0.993711 O\n0.747369 0.745211 0.002158 O\n0.733244 0.239533 0.006289 O\n0.266756 0.273045 0.506289 O\n0.243053 0.745211 0.497842 O\n",
"nsites": 18,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.880677791841806,
"density_atomic": 0.10802951567013365,
"volume": 166.6211302378019,
"volume_molar": 5.574532777124085,
"formula_full": "Li6 Mn4 O8",
"formula_reduced": "Li3Mn2O4",
"formula_anonymous": "A2B3C4",
"energy": -121.67247937,
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"spacegroup": 74
},
{
"id": "mp-1196301",
"created_at": "2022-09-04T14:47:15.656834Z",
"structure_string": "La16 Mn8 Se16 O16\n1.0\n4.033706 0.000000 0.000000\n0.000000 16.635522 0.000000\n0.000000 0.000000 17.846066\nLa Mn Se O\n16 8 16 16\ndirect\n0.000527 0.977635 0.088739 La\n0.500527 0.022365 0.911261 La\n0.500527 0.477635 0.411261 La\n0.000527 0.522365 0.588739 La\n0.505212 0.483855 0.088781 La\n0.005212 0.516145 0.911219 La\n0.005212 0.983855 0.411219 La\n0.505212 0.016145 0.588781 La\n0.005839 0.676893 0.084164 La\n0.505839 0.323107 0.915836 La\n0.505839 0.176893 0.415836 La\n0.005839 0.823107 0.584164 La\n0.501638 0.170356 0.086414 La\n0.001638 0.829644 0.913586 La\n0.001638 0.670356 0.413586 La\n0.501638 0.329644 0.586414 La\n0.017231 0.388351 0.751012 Mn\n0.517231 0.611649 0.248988 Mn\n0.517231 0.888351 0.748988 Mn\n0.017231 0.111649 0.251012 Mn\n0.509153 0.834802 0.277420 Mn\n0.009153 0.165198 0.722580 Mn\n0.009153 0.334802 0.222580 Mn\n0.509153 0.665198 0.777420 Mn\n0.001306 0.011883 0.748979 Se\n0.501306 0.988117 0.251021 Se\n0.501306 0.511883 0.751021 Se\n0.001306 0.488117 0.248979 Se\n0.002211 0.330267 0.074670 Se\n0.502211 0.669733 0.925330 Se\n0.502211 0.830267 0.425330 Se\n0.002211 0.169733 0.574670 Se\n0.505983 0.827639 0.062744 Se\n0.005983 0.172361 0.937256 Se\n0.005983 0.327639 0.437256 Se\n0.505983 0.672361 0.562744 Se\n0.009041 0.759034 0.747987 Se\n0.509041 0.240966 0.252013 Se\n0.509041 0.259034 0.752013 Se\n0.009041 0.740966 0.247987 Se\n0.002319 0.116627 0.136664 O\n0.502319 0.883373 0.863336 O\n0.502319 0.616627 0.363336 O\n0.002319 0.383373 0.636664 O\n0.506601 0.621645 0.133728 O\n0.006601 0.378355 0.866272 O\n0.006601 0.121645 0.366272 O\n0.506601 0.878355 0.633728 O\n0.000878 0.537481 0.454308 O\n0.500878 0.462519 0.545692 O\n0.500878 0.037481 0.045692 O\n0.000878 0.962519 0.954308 O\n0.505459 0.042162 0.456803 O\n0.005459 0.957838 0.543197 O\n0.005459 0.542162 0.043197 O\n0.505459 0.457838 0.956803 O\n",
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"elements": [
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"O"
],
"chemical_system": "La-Mn-O-Se",
"density": 5.798045890874985,
"density_atomic": 0.0467632684687055,
"volume": 1197.5210851114016,
"volume_molar": 12.877929531444288,
"formula_full": "La16 Mn8 Se16 O16",
"formula_reduced": "La2Mn(SeO)2",
"formula_anonymous": "AB2C2D2",
"energy": -440.50861891,
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"updated_at": "2021-11-28T01:38:00.813000Z",
"spacegroup": 33
},
{
"id": "mp-1200198",
"created_at": "2022-09-04T14:47:15.671602Z",
"structure_string": "Cd8 Cu8 P8 S4 O68\n1.0\n10.571198 0.000000 0.000000\n0.000000 20.939412 0.000000\n0.000000 0.000000 6.042704\nCd Cu P S O\n8 8 8 4 68\ndirect\n0.401949 0.611290 0.979563 Cd\n0.901949 0.888710 0.520437 Cd\n0.598051 0.111290 0.020437 Cd\n0.098051 0.388710 0.479563 Cd\n0.598051 0.388710 0.020437 Cd\n0.098051 0.111290 0.479563 Cd\n0.401949 0.888710 0.979563 Cd\n0.901949 0.611290 0.520437 Cd\n0.612727 0.569598 0.375194 Cu\n0.112727 0.930402 0.124806 Cu\n0.387273 0.069598 0.624806 Cu\n0.887273 0.430402 0.875194 Cu\n0.387273 0.430402 0.624806 Cu\n0.887273 0.069598 0.875194 Cu\n0.612727 0.930402 0.375194 Cu\n0.112727 0.569598 0.124806 Cu\n0.682801 0.543715 0.862424 P\n0.182801 0.956285 0.637576 P\n0.317199 0.043715 0.137576 P\n0.817199 0.456285 0.362424 P\n0.317199 0.456285 0.137576 P\n0.817199 0.043715 0.362424 P\n0.682801 0.956285 0.862424 P\n0.182801 0.543715 0.637576 P\n0.451048 0.750000 0.740028 S\n0.951048 0.750000 0.759972 S\n0.548952 0.250000 0.259972 S\n0.048952 0.250000 0.240028 S\n0.480889 0.750000 0.497869 O\n0.980889 0.750000 0.002131 O\n0.519111 0.250000 0.502131 O\n0.019111 0.250000 0.997869 O\n0.310390 0.750000 0.752785 O\n0.810390 0.750000 0.747215 O\n0.689610 0.250000 0.247215 O\n0.189610 0.250000 0.252785 O\n0.507285 0.692961 0.847763 O\n0.007285 0.807039 0.652237 O\n0.492715 0.192961 0.152237 O\n0.992715 0.307039 0.347763 O\n0.492715 0.307039 0.152237 O\n0.992715 0.192961 0.347763 O\n0.507285 0.807039 0.847763 O\n0.007285 0.692961 0.652237 O\n0.794812 0.587857 0.838884 O\n0.294812 0.912143 0.661116 O\n0.205188 0.087857 0.161116 O\n0.705188 0.412143 0.338884 O\n0.205188 0.412143 0.161116 O\n0.705188 0.087857 0.338884 O\n0.794812 0.912143 0.838884 O\n0.294812 0.587857 0.661116 O\n0.580834 0.547776 0.675075 O\n0.080834 0.952224 0.824925 O\n0.419166 0.047776 0.324925 O\n0.919166 0.452224 0.175075 O\n0.419166 0.452224 0.324925 O\n0.919166 0.047776 0.175075 O\n0.580834 0.952224 0.675075 O\n0.080834 0.547776 0.824925 O\n0.725954 0.471654 0.887704 O\n0.225954 0.028346 0.612296 O\n0.274046 0.971654 0.112296 O\n0.774046 0.528346 0.387704 O\n0.274046 0.528346 0.112296 O\n0.774046 0.971654 0.387704 O\n0.725954 0.028346 0.887704 O\n0.225954 0.471654 0.612296 O\n0.593114 0.557846 0.064859 O\n0.093114 0.942154 0.435141 O\n0.406886 0.057846 0.935141 O\n0.906886 0.442154 0.564859 O\n0.406886 0.442154 0.935141 O\n0.906886 0.057846 0.564859 O\n0.593114 0.942154 0.064859 O\n0.093114 0.557846 0.435141 O\n0.472872 0.618480 0.359385 O\n0.972872 0.881520 0.140615 O\n0.527128 0.118480 0.640615 O\n0.027128 0.381520 0.859385 O\n0.527128 0.381520 0.640615 O\n0.027128 0.118480 0.859385 O\n0.472872 0.881520 0.359385 O\n0.972872 0.618480 0.140615 O\n0.712748 0.660296 0.390270 O\n0.212748 0.839704 0.109730 O\n0.287252 0.160296 0.609730 O\n0.787252 0.339704 0.890270 O\n0.287252 0.339704 0.609730 O\n0.787252 0.160296 0.890270 O\n0.712748 0.839704 0.390270 O\n0.212748 0.660296 0.109730 O\n0.203530 0.750000 0.294090 O\n0.703530 0.750000 0.205910 O\n0.796470 0.250000 0.705910 O\n0.296470 0.250000 0.794090 O\n",
"nsites": 96,
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"elements": [
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"P",
"S",
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],
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"density": 3.5650276854807124,
"density_atomic": 0.07177136774847133,
"volume": 1337.5807513720501,
"volume_molar": 8.390728711071928,
"formula_full": "Cd8 Cu8 P8 S4 O68",
"formula_reduced": "Cd2Cu2P2SO17",
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"updated_at": "2021-11-28T01:38:05.239000Z",
"spacegroup": 62
},
{
"id": "mp-1106228",
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