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{
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{
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},
{
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"structure_string": "La3 Ce4 O12\n1.0\n1.927053 14.299639 0.000000\n-1.927053 14.299639 0.000000\n0.000000 1.065238 5.529730\nLa Ce O\n3 4 12\ndirect\n0.000000 0.000000 0.000000 La\n0.427051 0.427051 0.526087 La\n0.572949 0.572949 0.473913 La\n0.151696 0.151696 0.835698 Ce\n0.285888 0.285888 0.714484 Ce\n0.848304 0.848304 0.164302 Ce\n0.714112 0.714112 0.285516 Ce\n0.635917 0.635917 0.107484 O\n0.513207 0.513207 0.238193 O\n0.350204 0.350204 0.396765 O\n0.216480 0.216480 0.528500 O\n0.649796 0.649796 0.603235 O\n0.074687 0.074687 0.707840 O\n0.925313 0.925313 0.292160 O\n0.486793 0.486793 0.761807 O\n0.783520 0.783520 0.471500 O\n0.213993 0.213993 0.030931 O\n0.786007 0.786007 0.969069 O\n0.364083 0.364083 0.892516 O\n",
"nsites": 19,
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"elements": [
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"density": 6.370526078032913,
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"volume": 304.7562739789627,
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"formula_full": "La3 Ce4 O12",
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{
"id": "mp-1100681",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.879063 5.187253 0.000000\n-2.879063 5.187253 0.000000\n0.000000 3.819893 9.613068\nLi Mn Co O\n9 2 5 16\ndirect\n0.504908 0.504908 0.995187 Li\n0.007102 0.007102 0.991797 Li\n0.747562 0.247211 0.260017 Li\n0.247211 0.747562 0.260017 Li\n0.997790 0.997790 0.505121 Li\n0.497417 0.497417 0.509292 Li\n0.251889 0.747897 0.736484 Li\n0.747897 0.251889 0.736484 Li\n0.249992 0.249992 0.746924 Li\n0.999875 0.500832 0.996965 Mn\n0.500832 0.999875 0.996965 Mn\n0.248207 0.248207 0.258339 Co\n0.748757 0.748757 0.251075 Co\n0.501712 0.001310 0.507491 Co\n0.001310 0.501712 0.507491 Co\n0.752299 0.752299 0.749471 Co\n0.367046 0.367046 0.893704 O\n0.870339 0.870339 0.891304 O\n0.608138 0.097429 0.127651 O\n0.097429 0.608138 0.127651 O\n0.863947 0.863947 0.379705 O\n0.367393 0.367393 0.372131 O\n0.095736 0.628407 0.627744 O\n0.628407 0.095736 0.627744 O\n0.635493 0.635493 0.110543 O\n0.135182 0.135182 0.109645 O\n0.878660 0.393498 0.364264 O\n0.393498 0.878660 0.364264 O\n0.133077 0.133077 0.611628 O\n0.625470 0.625470 0.625247 O\n0.409186 0.886239 0.878827 O\n0.886239 0.409186 0.878827 O\n",
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],
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"formula_full": "Li9 Mn2 Co5 O16",
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"updated_at": "2021-11-28T01:34:30.216000Z",
"spacegroup": 8
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{
"id": "mp-8236",
"created_at": "2022-09-04T14:39:07.416789Z",
"structure_string": "Ba1 P2 Pd2\n1.0\n4.311163 0.000000 0.000000\n0.000000 4.311163 0.000000\n0.000000 0.000000 5.728365\nBa P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.709606 P\n0.500000 0.500000 0.290394 P\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n",
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"volume": 106.46811602733581,
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},
{
"id": "mp-1027854",
"created_at": "2022-09-04T14:39:07.422474Z",
"structure_string": "Mg14 Zr1 Ga1\n1.0\n6.364392 -0.000000 0.000000\n-3.182196 5.511725 0.000000\n0.000000 0.000000 10.133289\nMg Zr Ga\n14 1 1\ndirect\n0.171709 0.835854 0.125000 Mg\n0.164928 0.832464 0.625000 Mg\n0.664146 0.328291 0.125000 Mg\n0.667536 0.335072 0.625000 Mg\n0.664146 0.835854 0.125000 Mg\n0.667536 0.832464 0.625000 Mg\n0.329071 0.170929 0.375849 Mg\n0.329071 0.170929 0.874151 Mg\n0.329071 0.658142 0.375849 Mg\n0.329071 0.658142 0.874151 Mg\n0.841858 0.170929 0.375849 Mg\n0.841858 0.170929 0.874151 Mg\n0.833333 0.666667 0.369768 Mg\n0.833333 0.666667 0.880232 Mg\n0.166667 0.333333 0.125000 Zr\n0.166667 0.333333 0.625000 Ga\n",
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],
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"density": 2.3414236422491204,
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"volume": 355.46340026898,
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"formula_full": "Mg14 Zr1 Ga1",
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{
"id": "mp-1207649",
"created_at": "2022-09-04T14:39:07.426451Z",
"structure_string": "Y3 Fe9 B12 O36\n1.0\n4.808135 -8.327935 0.000000\n4.808135 8.327935 0.000000\n0.000000 0.000000 7.657403\nY Fe B O\n3 9 12 36\ndirect\n0.664353 0.000000 0.333333 Y\n0.000000 0.664353 0.666667 Y\n0.335647 0.335647 0.000000 Y\n0.115444 0.000000 0.333333 Fe\n0.000000 0.115444 0.666667 Fe\n0.884556 0.884556 0.000000 Fe\n0.548606 0.211737 0.654953 Fe\n0.788263 0.336868 0.988286 Fe\n0.211737 0.548606 0.345047 Fe\n0.663132 0.451394 0.321619 Fe\n0.336868 0.788263 0.011714 Fe\n0.451394 0.663132 0.678381 Fe\n0.221527 0.000000 0.833333 B\n0.000000 0.221527 0.166667 B\n0.778473 0.778473 0.500000 B\n0.667647 0.000000 0.833333 B\n0.000000 0.667647 0.166667 B\n0.332353 0.332353 0.500000 B\n0.126077 0.448698 0.849561 B\n0.551302 0.677379 0.182894 B\n0.448698 0.126077 0.150439 B\n0.322621 0.873923 0.516228 B\n0.677379 0.551302 0.817106 B\n0.873923 0.322621 0.483772 B\n0.361103 0.146903 0.813764 O\n0.853097 0.214200 0.147098 O\n0.146903 0.361103 0.186236 O\n0.785800 0.638897 0.480431 O\n0.214200 0.853097 0.852902 O\n0.638897 0.785800 0.519569 O\n0.277750 0.580785 0.875302 O\n0.419215 0.696965 0.208636 O\n0.580785 0.277750 0.124698 O\n0.303035 0.722250 0.541969 O\n0.696965 0.419215 0.791364 O\n0.722250 0.303035 0.458031 O\n0.473668 0.006530 0.519408 O\n0.993470 0.467137 0.852741 O\n0.006530 0.473668 0.480592 O\n0.532863 0.526332 0.186075 O\n0.467137 0.993470 0.147259 O\n0.526332 0.532863 0.813925 O\n0.077777 0.000000 0.833333 O\n0.000000 0.077777 0.166667 O\n0.922223 0.922223 0.500000 O\n0.123445 0.305324 0.822865 O\n0.694676 0.818121 0.156198 O\n0.305324 0.123445 0.177135 O\n0.181879 0.876555 0.489531 O\n0.818121 0.694676 0.843802 O\n0.876555 0.181879 0.510469 O\n0.329872 0.474705 0.509450 O\n0.525295 0.855168 0.842783 O\n0.474705 0.329872 0.490550 O\n0.144832 0.670128 0.176117 O\n0.855168 0.525295 0.157217 O\n0.670128 0.144832 0.823883 O\n0.811449 0.000000 0.833333 O\n0.000000 0.811449 0.166667 O\n0.188551 0.188551 0.500000 O\n",
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{
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"structure_string": "Sm1 Si3 Os1\n1.0\n-2.111886 2.111886 4.967651\n2.111886 -2.111886 4.967651\n2.111886 2.111886 -4.967651\nSm Si Os\n1 3 1\ndirect\n0.997930 0.997930 0.000000 Sm\n0.418391 0.418391 0.000000 Si\n0.261659 0.761659 0.500000 Si\n0.761659 0.261659 0.500000 Si\n0.654361 0.654361 0.000000 Os\n",
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"formula_full": "Sm1 Si3 Os1",
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{
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"structure_string": "Ce2 Hg1 Pb1\n1.0\n0.000000 3.919307 3.919307\n3.919307 0.000000 3.919307\n3.919307 3.919307 0.000000\nCe Hg Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ce\n0.750000 0.750000 0.750000 Ce\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pb\n",
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{
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"structure_string": "Sr4 Ca4 Nd2 Mn10 O30\n1.0\n5.489681 0.000000 0.000000\n-2.365570 9.072261 0.000000\n-2.630757 -2.296344 11.494542\nSr Ca Nd Mn O\n4 4 2 10 30\ndirect\n0.149198 0.350181 0.950341 Sr\n0.547260 0.948064 0.149416 Sr\n0.948790 0.551646 0.348653 Sr\n0.352406 0.150084 0.553052 Sr\n0.451122 0.047537 0.848415 Ca\n0.846100 0.651741 0.046835 Ca\n0.651645 0.847872 0.447211 Ca\n0.053215 0.451101 0.653506 Ca\n0.753143 0.749984 0.748331 Nd\n0.248665 0.249934 0.251480 Nd\n0.500636 0.500390 0.501050 Mn\n0.700536 0.300612 0.098226 Mn\n0.098533 0.898182 0.300410 Mn\n0.901919 0.101332 0.700110 Mn\n0.299590 0.699758 0.900039 Mn\n0.599819 0.398406 0.800124 Mn\n0.799642 0.198964 0.401868 Mn\n0.200235 0.800640 0.599685 Mn\n0.999142 0.999438 0.998431 Mn\n0.400756 0.602137 0.200067 Mn\n0.157479 0.348611 0.445343 O\n0.341153 0.152735 0.053431 O\n0.742982 0.752186 0.252648 O\n0.549147 0.941733 0.657320 O\n0.954688 0.555046 0.846223 O\n0.250758 0.253989 0.752049 O\n0.452062 0.055363 0.348663 O\n0.844594 0.653956 0.554475 O\n0.652465 0.848403 0.940353 O\n0.051623 0.439416 0.152410 O\n0.430937 0.582980 0.361674 O\n0.638706 0.388966 0.962594 O\n0.031155 0.984967 0.160768 O\n0.834567 0.187462 0.562315 O\n0.215519 0.783409 0.760989 O\n0.992340 0.017782 0.839700 O\n0.199751 0.826171 0.443484 O\n0.598004 0.428808 0.642954 O\n0.394306 0.626987 0.041331 O\n0.787301 0.224552 0.241677 O\n0.743779 0.232750 0.778368 O\n0.953650 0.038388 0.378800 O\n0.353703 0.635507 0.583925 O\n0.147379 0.834372 0.977316 O\n0.545417 0.434208 0.177306 O\n0.022175 0.952047 0.617406 O\n0.216576 0.749760 0.216093 O\n0.632502 0.356905 0.418719 O\n0.443817 0.563657 0.817446 O\n0.819112 0.150882 0.016973 O\n",
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{
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{
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"structure_string": "Bi20 Br4 O28\n1.0\n2.721344 -8.237742 0.000000\n2.721344 8.237742 0.000000\n0.000000 0.000000 23.773791\nBi Br O\n20 4 28\ndirect\n0.385769 0.042590 0.060829 Bi\n0.284150 0.284150 0.201694 Bi\n0.784150 0.784150 0.298306 Bi\n0.985169 0.634300 0.190736 Bi\n0.014831 0.365700 0.809264 Bi\n0.134300 0.485169 0.309264 Bi\n0.514831 0.865700 0.690736 Bi\n0.885769 0.542590 0.439171 Bi\n0.114231 0.457410 0.560829 Bi\n0.634300 0.985169 0.190736 Bi\n0.865700 0.514831 0.690736 Bi\n0.614231 0.957410 0.939171 Bi\n0.215850 0.215850 0.701694 Bi\n0.457410 0.114231 0.560829 Bi\n0.957410 0.614231 0.939171 Bi\n0.042590 0.385769 0.060829 Bi\n0.542590 0.885769 0.439171 Bi\n0.365700 0.014831 0.809264 Bi\n0.715850 0.715850 0.798306 Bi\n0.485169 0.134300 0.309264 Bi\n0.318879 0.318879 0.394784 Br\n0.818879 0.818879 0.105216 Br\n0.681121 0.681121 0.605216 Br\n0.181121 0.181121 0.894784 Br\n0.992840 0.611501 0.850235 O\n0.270115 0.770115 0.250000 O\n0.611501 0.992840 0.850235 O\n0.729885 0.229885 0.750000 O\n0.553977 0.390860 0.746963 O\n0.390860 0.553977 0.746963 O\n0.111501 0.492840 0.649765 O\n0.629930 0.038804 0.049966 O\n0.492840 0.111501 0.649765 O\n0.538804 0.129930 0.450034 O\n0.370070 0.961196 0.950034 O\n0.770115 0.270115 0.250000 O\n0.609140 0.446023 0.253037 O\n0.053977 0.890860 0.753037 O\n0.038804 0.629930 0.049966 O\n0.507160 0.888499 0.350235 O\n0.961196 0.370070 0.950034 O\n0.109140 0.946023 0.246963 O\n0.946023 0.109140 0.246963 O\n0.229885 0.729885 0.750000 O\n0.388499 0.007160 0.149765 O\n0.890860 0.053977 0.753037 O\n0.007160 0.388499 0.149765 O\n0.446023 0.609140 0.253037 O\n0.888499 0.507160 0.350235 O\n0.129930 0.538804 0.450034 O\n0.870070 0.461196 0.549966 O\n0.461196 0.870070 0.549966 O\n",
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"formula_full": "Bi20 Br4 O28",
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}
]
}