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{
"id": "mp-1236582",
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"structure_string": "Sr2 Li1 Co1 W1 O6\n1.0\n5.075674 0.857290 -3.288770\n-1.068262 5.369552 -3.607056\n-0.313220 -0.866502 6.078641\nSr Li Co W O\n2 1 1 1 6\ndirect\n0.214531 0.690526 0.472091 Sr\n0.785429 0.309453 0.527871 Sr\n0.500007 0.000013 0.499952 Li\n0.000070 0.000034 0.000060 Co\n0.499871 0.500023 0.999829 W\n0.668512 0.799427 0.125077 O\n0.182745 0.708736 0.038425 O\n0.817277 0.291266 0.961573 O\n0.331531 0.200506 0.874990 O\n0.317281 0.293446 0.475968 O\n0.682744 0.706571 0.524164 O\n",
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{
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"created_at": "2022-09-04T14:40:34.267088Z",
"structure_string": "Te8 As4 C4 N4 F24\n1.0\n10.602630 0.000000 0.000000\n0.000000 6.957524 0.000000\n0.000000 5.785782 12.213557\nTe As C N F\n8 4 4 4 24\ndirect\n0.093472 0.735342 0.396918 Te\n0.654208 0.652562 0.945789 Te\n0.845792 0.652562 0.445789 Te\n0.345792 0.347438 0.054211 Te\n0.906528 0.264658 0.603082 Te\n0.406528 0.735342 0.896918 Te\n0.154208 0.347438 0.554211 Te\n0.593472 0.264658 0.103082 Te\n0.055029 0.680600 0.787992 As\n0.444971 0.680600 0.287992 As\n0.944971 0.319400 0.212008 As\n0.555029 0.319400 0.712008 As\n0.935809 0.996821 0.006962 C\n0.064191 0.003179 0.993038 C\n0.564191 0.996821 0.506962 C\n0.435809 0.003179 0.493038 C\n0.673509 0.991273 0.518903 N\n0.326491 0.008727 0.481097 N\n0.173509 0.008727 0.981097 N\n0.826491 0.991273 0.018903 N\n0.818496 0.438300 0.249768 F\n0.534008 0.445207 0.333109 F\n0.465992 0.554793 0.666891 F\n0.489689 0.225013 0.845299 F\n0.875695 0.401878 0.079098 F\n0.931667 0.808262 0.826873 F\n0.510311 0.774987 0.154701 F\n0.681504 0.438300 0.749768 F\n0.624305 0.401878 0.579098 F\n0.568333 0.808262 0.326873 F\n0.355831 0.924179 0.243655 F\n0.855831 0.075821 0.256345 F\n0.375695 0.598122 0.420902 F\n0.644169 0.075821 0.756345 F\n0.010311 0.225013 0.345299 F\n0.965992 0.445207 0.833109 F\n0.124305 0.598122 0.920902 F\n0.431667 0.191738 0.673127 F\n0.068333 0.191738 0.173127 F\n0.989689 0.774987 0.654701 F\n0.181504 0.561700 0.750232 F\n0.318496 0.561700 0.250232 F\n0.034008 0.554793 0.166891 F\n0.144169 0.924179 0.743655 F\n",
"nsites": 44,
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"elements": [
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"density": 3.4659000538806373,
"density_atomic": 0.04883623711534604,
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"formula_full": "Te8 As4 C4 N4 F24",
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"energy": -231.44437187,
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"spacegroup": 14
},
{
"id": "mp-1182298",
"created_at": "2022-09-04T14:40:33.312865Z",
"structure_string": "Ba2 Na2 Sc2 B4 O12\n1.0\n11.729518 -2.646282 0.000000\n11.729518 2.646282 0.000000\n11.132493 0.000000 4.544446\nBa Na Sc B O\n2 2 2 4 12\ndirect\n0.896831 0.896831 0.896831 Ba\n0.103169 0.103169 0.103169 Ba\n0.620663 0.620663 0.620663 Na\n0.379337 0.379337 0.379337 Na\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.295795 0.295795 0.295795 B\n0.704205 0.704205 0.704205 B\n0.202950 0.202950 0.202950 B\n0.797050 0.797050 0.797050 B\n0.182055 0.109374 0.596375 O\n0.596375 0.182055 0.109374 O\n0.109374 0.596375 0.182055 O\n0.817945 0.890626 0.403625 O\n0.403625 0.817945 0.890626 O\n0.890626 0.403625 0.817945 O\n0.353953 0.354463 0.901990 O\n0.901990 0.353953 0.354463 O\n0.354463 0.901990 0.353953 O\n0.646047 0.645537 0.098010 O\n0.098010 0.646047 0.645537 O\n0.645537 0.098010 0.646047 O\n",
"nsites": 22,
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"elements": [
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"volume_molar": 7.7224561909073675,
"formula_full": "Ba2 Na2 Sc2 B4 O12",
"formula_reduced": "BaNaSc(BO3)2",
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"energy": -174.73678991,
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"spacegroup": 148
},
{
"id": "mp-1235036",
"created_at": "2022-09-04T14:45:04.632634Z",
"structure_string": "Sr2 Li1 Zr1 Cr1 O6\n1.0\n-3.253552 -2.847609 4.313269\n-2.844563 2.847466 -4.023576\n3.248243 -2.849248 -4.311104\nSr Li Zr Cr O\n2 1 1 1 6\ndirect\n0.518879 0.257360 0.734030 Sr\n0.590414 0.793057 0.199231 Sr\n0.267763 0.631929 0.358341 Li\n0.959140 0.479103 0.519232 Zr\n0.993457 0.996165 0.001910 Cr\n0.984843 0.240733 0.251349 O\n0.994095 0.754493 0.765014 O\n0.474095 0.239015 0.260787 O\n0.491676 0.743952 0.750430 O\n0.986490 0.741711 0.249421 O\n0.989147 0.241530 0.767397 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 4.844529119515998,
"density_atomic": 0.07615583839984548,
"volume": 144.4406657602015,
"volume_molar": 7.907654733418599,
"formula_full": "Sr2 Li1 Zr1 Cr1 O6",
"formula_reduced": "Sr2LiZrCrO6",
"formula_anonymous": "ABCD2E6",
"energy": -84.79425051999999,
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"updated_at": "2021-11-28T01:36:50.612000Z",
"spacegroup": 8
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{
"id": "mp-1213675",
"created_at": "2022-09-04T14:47:14.889381Z",
"structure_string": "Fe6 B6 P6 H12 O36\n1.0\n3.807823 -6.595344 0.000000\n3.807823 6.595344 0.000000\n0.000000 0.000000 12.911764\nFe B P H O\n6 6 6 12 36\ndirect\n0.127608 0.000000 0.333333 Fe\n0.000000 0.127608 0.666667 Fe\n0.872392 0.872392 0.000000 Fe\n0.243815 0.000000 0.833333 Fe\n0.000000 0.243815 0.166667 Fe\n0.756185 0.756185 0.500000 Fe\n0.249779 0.561892 0.541450 B\n0.438108 0.687886 0.874784 B\n0.561892 0.249779 0.458550 B\n0.312114 0.750221 0.208117 B\n0.687886 0.438108 0.125216 B\n0.750221 0.312114 0.791883 B\n0.073765 0.324578 0.904269 P\n0.675422 0.749187 0.237602 P\n0.324578 0.073765 0.095731 P\n0.250813 0.926235 0.570936 P\n0.749187 0.675422 0.762398 P\n0.926235 0.250813 0.429064 P\n0.577458 0.267122 0.923899 H\n0.732878 0.310336 0.257233 H\n0.267122 0.577458 0.076101 H\n0.689664 0.422542 0.590566 H\n0.310336 0.732878 0.742767 H\n0.422542 0.689664 0.409434 H\n0.361281 0.450303 0.653755 H\n0.549697 0.910977 0.987088 H\n0.450303 0.361281 0.346245 H\n0.089023 0.638719 0.320421 H\n0.910977 0.549697 0.012912 H\n0.638719 0.089023 0.679579 H\n0.562854 0.215297 0.852279 O\n0.784703 0.347557 0.185612 O\n0.215297 0.562854 0.147721 O\n0.652443 0.437146 0.518946 O\n0.347557 0.784703 0.814388 O\n0.437146 0.652443 0.481054 O\n0.469488 0.067323 0.526242 O\n0.932677 0.402165 0.859576 O\n0.067323 0.469488 0.473758 O\n0.597835 0.530512 0.192909 O\n0.402165 0.932677 0.140424 O\n0.530512 0.597835 0.807091 O\n0.237124 0.409938 0.615098 O\n0.590062 0.827187 0.948431 O\n0.409938 0.237124 0.384902 O\n0.172813 0.762876 0.281764 O\n0.827187 0.590062 0.051569 O\n0.762876 0.172813 0.718236 O\n0.222167 0.023554 0.668903 O\n0.976446 0.198613 0.002236 O\n0.023554 0.222167 0.331097 O\n0.801387 0.777833 0.335570 O\n0.198613 0.976446 0.997764 O\n0.777833 0.801387 0.664430 O\n0.120842 0.208316 0.822611 O\n0.791684 0.912527 0.155944 O\n0.208316 0.120842 0.177389 O\n0.087473 0.879158 0.489277 O\n0.912527 0.791684 0.844056 O\n0.879158 0.087473 0.510723 O\n0.274173 0.518405 0.940270 O\n0.481595 0.755767 0.273604 O\n0.518405 0.274173 0.059730 O\n0.244233 0.725827 0.606937 O\n0.755767 0.481595 0.726396 O\n0.725827 0.244233 0.393063 O\n",
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"formula_full": "Fe6 B6 P6 H12 O36",
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"spacegroup": 152
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{
"id": "mp-1235349",
"created_at": "2022-09-04T14:47:15.472502Z",
"structure_string": "Ba2 Li1 La1 Ir1 O6\n1.0\n5.385013 -0.177151 3.178280\n1.722272 4.936096 3.007741\n0.053437 -0.167727 6.269610\nBa Li La Ir O\n2 1 1 1 6\ndirect\n0.702992 0.786753 0.706238 Ba\n0.297008 0.213247 0.293762 Ba\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Ir\n0.257679 0.753515 0.716508 O\n0.691893 0.275575 0.757570 O\n0.777860 0.690846 0.260332 O\n0.742321 0.246485 0.283492 O\n0.308107 0.724425 0.242430 O\n0.222140 0.309154 0.739668 O\n",
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"formula_full": "Ba2 Li1 La1 Ir1 O6",
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{
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"structure_string": "K1 Ba1 Y1 B2 O6\n1.0\n-2.736902 -4.740589 0.000047\n2.737020 -4.740658 0.000000\n-0.000011 -3.160444 6.056985\nK Ba Y B O\n1 1 1 2 6\ndirect\n0.780247 0.780306 0.659141 K\n0.207713 0.207727 0.376834 Ba\n0.002083 0.002065 0.993787 Y\n0.413276 0.413286 0.760152 B\n0.589851 0.589825 0.230499 B\n0.707021 0.265963 0.761053 O\n0.265947 0.265979 0.761045 O\n0.265947 0.707028 0.761045 O\n0.296078 0.735892 0.232137 O\n0.735918 0.735879 0.232154 O\n0.735918 0.296050 0.232154 O\n",
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"formula_full": "K1 Ba1 Y1 B2 O6",
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{
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"structure_string": "K2 Ca2 Nb4 O12 F2\n1.0\n-3.743839 3.825175 5.384819\n3.743839 -3.825175 5.384819\n3.743839 3.825175 -5.384819\nK Ca Nb O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Nb\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.000000 Nb\n0.186731 0.927930 0.869777 O\n0.191245 0.941245 0.250000 O\n0.186731 0.316954 0.258801 O\n0.558153 0.927930 0.241199 O\n0.441847 0.683046 0.369777 O\n0.431193 0.681193 0.750000 O\n0.568806 0.318806 0.250000 O\n0.558153 0.316954 0.630223 O\n0.441847 0.072070 0.758801 O\n0.813269 0.683046 0.741199 O\n0.808755 0.058755 0.750000 O\n0.813269 0.072070 0.130223 O\n0.846802 0.596802 0.250000 F\n0.153198 0.403198 0.750000 F\n",
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{
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