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{
"id": "mp-675410",
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"structure_string": "Ba2 U2 O3\n1.0\n4.024081 0.000000 0.000000\n0.000000 5.925718 0.000000\n0.000000 0.139627 7.982652\nBa U O\n2 2 3\ndirect\n0.500000 0.982757 0.016716 Ba\n0.500000 0.962275 0.513995 Ba\n0.000000 0.502871 0.770136 U\n0.000000 0.464688 0.278314 U\n0.500000 0.630730 0.797484 O\n0.000000 0.633879 0.516431 O\n0.500000 0.322799 0.266875 O\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.935860 0.000000 0.000000\n-1.487321 -6.280495 0.000000\n-1.969390 0.155952 -7.614594\nLi Mn Co O\n9 2 5 16\ndirect\n0.876830 0.873411 0.617230 Li\n0.875738 0.382970 0.129362 Li\n0.115322 0.131429 0.386546 Li\n0.109112 0.605614 0.866764 Li\n0.381401 0.378668 0.122314 Li\n0.380711 0.881998 0.626893 Li\n0.624339 0.616019 0.867607 Li\n0.630208 0.129646 0.377949 Li\n0.748022 0.255465 0.748874 Li\n0.002499 0.997065 0.994710 Mn\n0.506090 0.997706 0.996148 Mn\n0.991454 0.501275 0.507375 Co\n0.249516 0.249414 0.747831 Co\n0.253871 0.746775 0.250956 Co\n0.496515 0.504483 0.505153 Co\n0.751484 0.749669 0.251559 Co\n0.683851 0.942871 0.837405 O\n0.705259 0.456315 0.318340 O\n0.957873 0.206642 0.571356 O\n0.961714 0.697677 0.068306 O\n0.205408 0.455482 0.320671 O\n0.213978 0.950483 0.811389 O\n0.461123 0.703128 0.070048 O\n0.417016 0.214878 0.578938 O\n0.044707 0.796349 0.427972 O\n0.080781 0.288482 0.921394 O\n0.319317 0.039749 0.168807 O\n0.284771 0.542545 0.686022 O\n0.539701 0.291529 0.931834 O\n0.543620 0.800264 0.431876 O\n0.790422 0.562177 0.673455 O\n0.797346 0.049820 0.184916 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -208.35983396,
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"spacegroup": 1
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{
"id": "mp-772115",
"created_at": "2022-09-04T14:41:03.674673Z",
"structure_string": "Li8 Cr12 Co8 O48\n1.0\n9.149699 0.000000 0.000000\n0.000000 9.175712 0.000000\n0.000000 0.000000 12.643327\nLi Cr Co O\n8 12 8 48\ndirect\n0.220443 0.271747 0.686894 Li\n0.779557 0.771747 0.686894 Li\n0.279557 0.771747 0.813106 Li\n0.720443 0.271747 0.813106 Li\n0.279557 0.728253 0.186894 Li\n0.720443 0.228253 0.186894 Li\n0.220443 0.228253 0.313106 Li\n0.779557 0.728253 0.313106 Li\n0.462685 0.250000 0.500000 Cr\n0.537315 0.750000 0.500000 Cr\n0.100539 0.605778 0.643371 Cr\n0.899461 0.105778 0.643371 Cr\n0.399461 0.105778 0.856629 Cr\n0.600539 0.605778 0.856629 Cr\n0.037315 0.750000 0.000000 Cr\n0.962685 0.250000 0.000000 Cr\n0.399461 0.394222 0.143371 Cr\n0.600539 0.894222 0.143371 Cr\n0.100539 0.894222 0.356629 Cr\n0.899461 0.394222 0.356629 Cr\n0.253164 0.966975 0.619126 Co\n0.746836 0.466975 0.619126 Co\n0.246836 0.466975 0.880874 Co\n0.753164 0.966975 0.880874 Co\n0.246836 0.033025 0.119126 Co\n0.753164 0.533025 0.119126 Co\n0.253164 0.533025 0.380874 Co\n0.746836 0.033025 0.380874 Co\n0.143639 0.567977 0.520863 O\n0.856361 0.067977 0.520863 O\n0.565143 0.368381 0.564387 O\n0.434857 0.868381 0.564387 O\n0.354310 0.165042 0.588583 O\n0.645690 0.665042 0.588583 O\n0.082446 0.107174 0.659345 O\n0.917554 0.607174 0.659345 O\n0.167166 0.769465 0.676086 O\n0.832834 0.269465 0.676086 O\n0.173091 0.476712 0.722675 O\n0.826909 0.976712 0.722675 O\n0.326909 0.976712 0.777325 O\n0.673091 0.476712 0.777325 O\n0.667166 0.769465 0.823914 O\n0.332834 0.269465 0.823914 O\n0.417554 0.607174 0.840655 O\n0.582446 0.107174 0.840655 O\n0.145690 0.665042 0.911417 O\n0.854310 0.165042 0.911417 O\n0.065143 0.368381 0.935613 O\n0.934857 0.868381 0.935613 O\n0.643639 0.567977 0.979137 O\n0.356361 0.067977 0.979137 O\n0.356361 0.432023 0.020863 O\n0.643639 0.932023 0.020863 O\n0.065143 0.131619 0.064387 O\n0.934857 0.631619 0.064387 O\n0.145690 0.834958 0.088583 O\n0.854310 0.334958 0.088583 O\n0.417554 0.892826 0.159345 O\n0.582446 0.392826 0.159345 O\n0.332834 0.230535 0.176086 O\n0.667166 0.730535 0.176086 O\n0.326909 0.523288 0.222675 O\n0.673091 0.023288 0.222675 O\n0.173091 0.023288 0.277325 O\n0.826909 0.523288 0.277325 O\n0.167166 0.730535 0.323914 O\n0.832834 0.230535 0.323914 O\n0.082446 0.392826 0.340655 O\n0.917554 0.892826 0.340655 O\n0.354310 0.334958 0.411417 O\n0.645690 0.834958 0.411417 O\n0.434857 0.631619 0.435613 O\n0.565143 0.131619 0.435613 O\n0.143639 0.932023 0.479137 O\n0.856361 0.432023 0.479137 O\n",
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],
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"density": 3.0019092125667783,
"density_atomic": 0.07159878306172915,
"volume": 1061.4705550857802,
"volume_molar": 8.410954072791975,
"formula_full": "Li8 Cr12 Co8 O48",
"formula_reduced": "Li2Cr3(CoO6)2",
"formula_anonymous": "A2B2C3D12",
"energy": -559.27186653,
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"spacegroup": 60
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{
"id": "mp-30468",
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"structure_string": "Th1 Bi1\n1.0\n3.945223 0.000000 0.000000\n0.000000 3.945223 0.000000\n0.000000 0.000000 3.945223\nTh Bi\n1 1\ndirect\n0.500000 0.500000 0.500000 Th\n0.000000 0.000000 0.000000 Bi\n",
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},
{
"id": "mp-551269",
"created_at": "2022-09-04T14:41:03.460485Z",
"structure_string": "Ba2 La1 Sb1 O6\n1.0\n5.315570 -3.094605 0.000000\n5.315570 3.094605 0.000000\n3.513961 0.000000 5.048163\nBa La Sb O\n2 1 1 6\ndirect\n0.748464 0.748464 0.748464 Ba\n0.251536 0.251536 0.251536 Ba\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Sb\n0.727532 0.311721 0.227834 O\n0.772166 0.272468 0.688279 O\n0.311721 0.227834 0.727532 O\n0.688279 0.772166 0.272468 O\n0.227834 0.727532 0.311721 O\n0.272468 0.688279 0.772166 O\n",
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"density_atomic": 0.060211794448681286,
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"formula_full": "Ba2 La1 Sb1 O6",
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{
"id": "mp-1203937",
"created_at": "2022-09-04T14:41:03.463139Z",
"structure_string": "Mo4 N10 Cl18 O2\n1.0\n5.488867 -6.516964 0.000000\n5.488867 6.516964 0.000000\n0.000000 0.000000 14.410248\nMo N Cl O\n4 10 18 2\ndirect\n0.026255 0.973745 0.937499 Mo\n0.973745 0.026255 0.437499 Mo\n0.250753 0.749247 0.191967 Mo\n0.749247 0.250753 0.691967 Mo\n0.630597 0.369403 0.112263 N\n0.369403 0.630597 0.612263 N\n0.708003 0.797887 0.215549 N\n0.202113 0.291997 0.215549 N\n0.291997 0.202113 0.715549 N\n0.797887 0.708003 0.715549 N\n0.434010 0.021517 0.420002 N\n0.978483 0.565990 0.420002 N\n0.565990 0.978483 0.920002 N\n0.021517 0.434010 0.920002 N\n0.908109 0.091891 0.061123 Cl\n0.091891 0.908109 0.561123 Cl\n0.253056 0.171293 0.954523 Cl\n0.828707 0.746944 0.954523 Cl\n0.746944 0.828707 0.454523 Cl\n0.171293 0.253056 0.454523 Cl\n0.178788 0.821212 0.850690 Cl\n0.821212 0.178788 0.350690 Cl\n0.370433 0.629567 0.077791 Cl\n0.629567 0.370433 0.577791 Cl\n0.392490 0.998641 0.172367 Cl\n0.001359 0.607510 0.172367 Cl\n0.607510 0.001359 0.672367 Cl\n0.998641 0.392490 0.672367 Cl\n0.083559 0.916441 0.303923 Cl\n0.916441 0.083559 0.803923 Cl\n0.360798 0.639202 0.323361 Cl\n0.639202 0.360798 0.823361 Cl\n0.476278 0.523722 0.299221 O\n0.523722 0.476278 0.799221 O\n",
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"formula_full": "Mo4 N10 Cl18 O2",
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{
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"structure_string": "Yb8 Sn20 Pd12\n1.0\n4.521839 0.000000 0.000000\n0.000000 7.415324 0.000000\n0.000000 0.000000 26.787287\nYb Sn Pd\n8 20 12\ndirect\n0.250000 0.716925 0.227089 Yb\n0.750000 0.283075 0.772911 Yb\n0.750000 0.783075 0.727089 Yb\n0.250000 0.216925 0.272911 Yb\n0.250000 0.748782 0.923086 Yb\n0.750000 0.251218 0.076914 Yb\n0.750000 0.751218 0.423086 Yb\n0.250000 0.248782 0.576914 Yb\n0.250000 0.538940 0.043345 Sn\n0.750000 0.461060 0.956655 Sn\n0.750000 0.961060 0.543345 Sn\n0.250000 0.038940 0.456655 Sn\n0.250000 0.963535 0.043343 Sn\n0.750000 0.036465 0.956657 Sn\n0.750000 0.536465 0.543343 Sn\n0.250000 0.463535 0.456657 Sn\n0.250000 0.619826 0.798584 Sn\n0.750000 0.380174 0.201416 Sn\n0.750000 0.880174 0.298584 Sn\n0.250000 0.119826 0.701416 Sn\n0.250000 0.784404 0.631037 Sn\n0.750000 0.215596 0.368963 Sn\n0.750000 0.715596 0.131037 Sn\n0.250000 0.284404 0.868963 Sn\n0.250000 0.593421 0.346505 Sn\n0.750000 0.406579 0.653495 Sn\n0.750000 0.906579 0.846505 Sn\n0.250000 0.093421 0.153495 Sn\n0.250000 0.742768 0.527941 Pd\n0.750000 0.257232 0.472059 Pd\n0.750000 0.757232 0.027941 Pd\n0.250000 0.242768 0.972059 Pd\n0.250000 0.965230 0.356606 Pd\n0.750000 0.034770 0.643394 Pd\n0.750000 0.534770 0.856606 Pd\n0.250000 0.465230 0.143394 Pd\n0.250000 0.501252 0.701163 Pd\n0.750000 0.498748 0.298837 Pd\n0.750000 0.998748 0.201163 Pd\n0.250000 0.001252 0.798837 Pd\n",
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"formula_full": "Yb8 Sn20 Pd12",
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{
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"structure_string": "La1 Mn1 Cr1 O6\n1.0\n-5.267835 0.000000 0.000000\n2.611246 4.671057 0.000000\n-0.021317 -2.924718 -4.513372\nLa Mn Cr O\n1 1 1 6\ndirect\n0.740154 0.251211 0.716061 La\n0.482458 0.500576 0.959782 Mn\n0.979750 0.007457 0.444322 Cr\n0.199030 0.701464 0.758180 O\n0.741967 0.775686 0.729366 O\n0.283072 0.223510 0.283736 O\n0.740959 0.772988 0.232348 O\n0.275621 0.220922 0.778298 O\n0.797166 0.285949 0.256495 O\n",
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