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{
"id": "mp-1191859",
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"structure_string": "Sm11 In9 Ni4\n1.0\n7.504917 -11.330485 0.000000\n7.504917 11.330485 0.000000\n0.000000 0.000000 3.742571\nSm In Ni\n11 9 4\ndirect\n0.418460 0.079408 0.000000 Sm\n0.581540 0.920592 0.000000 Sm\n0.079408 0.418460 0.000000 Sm\n0.920592 0.581540 0.000000 Sm\n0.159746 0.840254 0.000000 Sm\n0.840254 0.159746 0.000000 Sm\n0.374685 0.625315 0.000000 Sm\n0.625315 0.374685 0.000000 Sm\n0.311994 0.311994 0.000000 Sm\n0.688006 0.688006 0.000000 Sm\n0.000000 0.000000 0.000000 Sm\n0.367103 0.837263 0.500000 In\n0.632897 0.162737 0.500000 In\n0.837263 0.367103 0.500000 In\n0.162737 0.632897 0.500000 In\n0.220988 0.080975 0.500000 In\n0.779012 0.919025 0.500000 In\n0.080975 0.220988 0.500000 In\n0.919025 0.779012 0.500000 In\n0.500000 0.500000 0.500000 In\n0.451505 0.245888 0.500000 Ni\n0.548495 0.754112 0.500000 Ni\n0.245888 0.451505 0.500000 Ni\n0.754112 0.548495 0.500000 Ni\n",
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{
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"structure_string": "Sn7 Pd5\n1.0\n2.191888 6.648193 0.000000\n-2.191888 6.648193 0.000000\n0.000000 3.560982 9.055383\nSn Pd\n7 5\ndirect\n0.252990 0.240340 0.380605 Sn\n0.759660 0.747010 0.619395 Sn\n0.226508 0.228656 0.883277 Sn\n0.771344 0.773492 0.116723 Sn\n0.487793 0.497352 0.825421 Sn\n0.502648 0.512207 0.174579 Sn\n0.824517 0.175483 0.500000 Sn\n0.127445 0.131840 0.196987 Pd\n0.868160 0.872555 0.803013 Pd\n0.120221 0.111984 0.680156 Pd\n0.888016 0.879779 0.319844 Pd\n0.990898 0.009102 0.000000 Pd\n",
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{
"id": "mp-1220146",
"created_at": "2022-09-04T14:39:12.194123Z",
"structure_string": "Ni16 Bi16 S2 I4\n1.0\n4.182837 0.000000 0.000000\n0.000000 9.971456 0.000000\n0.000000 0.000000 21.711272\nNi Bi S I\n16 16 2 4\ndirect\n0.750255 0.312058 0.970192 Ni\n0.750255 0.687942 0.029808 Ni\n0.249745 0.812058 0.529808 Ni\n0.249745 0.187942 0.470192 Ni\n0.249791 0.588621 0.085594 Ni\n0.249791 0.411379 0.914406 Ni\n0.750209 0.088621 0.414406 Ni\n0.750209 0.911379 0.585594 Ni\n0.249104 0.324372 0.041589 Ni\n0.249104 0.675628 0.958411 Ni\n0.750896 0.824372 0.458411 Ni\n0.750896 0.175628 0.541589 Ni\n0.750103 0.438862 0.088685 Ni\n0.750103 0.561138 0.911315 Ni\n0.249897 0.938862 0.411315 Ni\n0.249897 0.061138 0.588685 Ni\n0.249685 0.379422 0.165919 Bi\n0.249685 0.620578 0.834081 Bi\n0.750315 0.879422 0.334081 Bi\n0.750315 0.120578 0.665919 Bi\n0.750313 0.166861 0.079083 Bi\n0.750313 0.833139 0.920917 Bi\n0.249687 0.666861 0.420917 Bi\n0.249687 0.333139 0.579083 Bi\n0.249705 0.144423 0.947099 Bi\n0.249705 0.855577 0.052901 Bi\n0.750295 0.644423 0.552901 Bi\n0.750295 0.355577 0.447099 Bi\n0.750300 0.672430 0.156317 Bi\n0.750300 0.327570 0.843683 Bi\n0.249700 0.172430 0.343683 Bi\n0.249700 0.827570 0.656317 Bi\n0.495439 0.500000 0.000000 S\n0.504561 0.000000 0.500000 S\n0.249828 0.005023 0.796073 I\n0.249828 0.994977 0.203927 I\n0.750172 0.505023 0.703927 I\n0.750172 0.494977 0.296073 I\n",
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"formula_full": "Ni16 Bi16 S2 I4",
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"spacegroup": 18
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{
"id": "mp-16566",
"created_at": "2022-09-04T14:39:12.199684Z",
"structure_string": "Cu2 Sn1 Hg1 Se4\n1.0\n-2.964795 2.964795 5.808206\n2.964795 -2.964795 5.808206\n2.964795 2.964795 -5.808206\nCu Sn Hg Se\n2 1 1 4\ndirect\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Hg\n0.399884 0.399884 0.514520 Se\n0.885364 0.885364 0.485480 Se\n0.600116 0.114636 0.000000 Se\n0.114636 0.600116 0.000000 Se\n",
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],
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"density": 6.197905257927689,
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"volume": 204.21674116326383,
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"formula_full": "Cu2 Sn1 Hg1 Se4",
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"formula_anonymous": "ABC2D4",
"energy": -30.55862807,
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{
"id": "mp-1147603",
"created_at": "2022-09-04T14:39:12.223618Z",
"structure_string": "Li24 Zn12 P16 S64\n1.0\n9.325252 0.000000 0.000000\n-0.000471 11.594594 0.000000\n-0.010838 -0.013201 23.169920\nLi Zn P S\n24 12 16 64\ndirect\n0.747576 0.998878 0.121433 Li\n0.254603 0.250079 0.249490 Li\n0.249161 0.748734 0.247569 Li\n0.247921 0.247175 0.001547 Li\n0.501069 0.500308 0.749900 Li\n0.501821 0.001101 0.749151 Li\n0.503301 0.497809 0.500225 Li\n0.499699 0.001509 0.500755 Li\n0.002517 0.248669 0.625591 Li\n0.000817 0.749815 0.625215 Li\n0.508235 0.498666 0.249108 Li\n0.508159 0.000796 0.251954 Li\n0.995985 0.248321 0.377765 Li\n0.994015 0.748214 0.377234 Li\n0.502205 0.502918 0.000304 Li\n0.501470 0.997193 0.998399 Li\n0.994094 0.253680 0.123925 Li\n0.994721 0.749227 0.122814 Li\n0.996341 0.249544 0.872891 Li\n0.003182 0.752498 0.875168 Li\n0.505802 0.250522 0.376300 Li\n0.500138 0.747151 0.122917 Li\n0.504927 0.251140 0.125299 Li\n0.998952 0.997467 0.998725 Li\n0.500909 0.751774 0.875490 Zn\n0.505339 0.250538 0.874329 Zn\n0.499295 0.750397 0.625346 Zn\n0.500269 0.249285 0.624465 Zn\n0.999295 0.499579 0.749541 Zn\n0.999783 0.000414 0.750386 Zn\n0.504848 0.749584 0.376373 Zn\n0.998109 0.499430 0.501258 Zn\n0.997994 0.001786 0.500405 Zn\n0.988251 0.498965 0.250009 Zn\n0.994764 0.999939 0.250334 Zn\n0.991517 0.502137 0.000295 Zn\n0.750103 0.750000 0.750107 P\n0.750023 0.250317 0.749628 P\n0.749912 0.749705 0.500393 P\n0.750304 0.253777 0.500919 P\n0.250376 0.500018 0.624904 P\n0.250078 0.999691 0.625005 P\n0.751623 0.754469 0.250200 P\n0.746124 0.249599 0.249904 P\n0.249737 0.501193 0.372501 P\n0.249341 0.998564 0.376502 P\n0.746666 0.745748 0.001731 P\n0.752962 0.246401 0.997703 P\n0.246428 0.499553 0.125136 P\n0.253565 0.005302 0.126090 P\n0.252900 0.499309 0.875092 P\n0.247807 0.996520 0.874573 P\n0.869562 0.642722 0.947751 S\n0.872385 0.143542 0.946439 S\n0.864683 0.638598 0.697919 S\n0.864586 0.138650 0.697860 S\n0.364607 0.387199 0.822942 S\n0.372010 0.892394 0.822468 S\n0.862567 0.637072 0.448410 S\n0.863068 0.139118 0.448915 S\n0.364380 0.388670 0.572803 S\n0.364356 0.888178 0.572898 S\n0.865033 0.642530 0.197838 S\n0.871666 0.140448 0.196581 S\n0.368903 0.393672 0.321324 S\n0.367432 0.887187 0.322621 S\n0.366528 0.392610 0.074174 S\n0.368365 0.898103 0.075394 S\n0.634614 0.353892 0.694170 S\n0.636522 0.854043 0.694009 S\n0.638769 0.356165 0.446493 S\n0.636944 0.855196 0.444527 S\n0.136412 0.103787 0.569026 S\n0.136737 0.604572 0.569017 S\n0.638766 0.354669 0.195399 S\n0.630302 0.854828 0.196162 S\n0.130471 0.103129 0.319706 S\n0.125127 0.606900 0.318585 S\n0.628300 0.353296 0.946339 S\n0.636863 0.852382 0.944938 S\n0.125108 0.106045 0.074312 S\n0.128338 0.603513 0.071454 S\n0.137390 0.104039 0.818900 S\n0.134243 0.601459 0.820386 S\n0.864654 0.861326 0.802107 S\n0.863136 0.362557 0.801734 S\n0.865087 0.860875 0.552093 S\n0.871415 0.359688 0.553924 S\n0.364471 0.611456 0.677137 S\n0.364064 0.111597 0.676901 S\n0.869053 0.860799 0.303703 S\n0.872483 0.354156 0.302195 S\n0.364610 0.610686 0.425163 S\n0.365224 0.106010 0.425914 S\n0.865760 0.857383 0.052271 S\n0.862858 0.360116 0.051363 S\n0.366721 0.605218 0.177360 S\n0.373009 0.108529 0.180246 S\n0.365224 0.610532 0.927225 S\n0.368693 0.111228 0.926343 S\n0.635282 0.646332 0.805738 S\n0.637058 0.145518 0.805398 S\n0.634246 0.646383 0.555681 S\n0.637619 0.146703 0.556395 S\n0.136389 0.396081 0.680801 S\n0.135147 0.896158 0.680697 S\n0.634994 0.648911 0.304542 S\n0.636641 0.145671 0.304274 S\n0.133251 0.399553 0.428059 S\n0.127864 0.894510 0.428800 S\n0.633885 0.641079 0.054385 S\n0.631065 0.145024 0.052479 S\n0.124613 0.394388 0.180385 S\n0.126148 0.897007 0.179415 S\n0.130504 0.395880 0.930782 S\n0.138764 0.894630 0.929432 S\n",
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"formula_full": "Li24 Zn12 P16 S64",
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{
"id": "mp-1239192",
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"structure_string": "La1 Ta1 O3\n1.0\n4.073013 0.000000 0.000000\n0.000000 4.073013 0.000000\n0.000000 0.000000 4.073013\nLa Ta O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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{
"id": "mp-1027836",
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"structure_string": "K1 Mg14 Cu1\n1.0\n6.460532 -0.000000 0.000000\n-3.230266 5.594985 -0.000000\n-0.000000 0.000000 10.456040\nK Mg Cu\n1 14 1\ndirect\n0.166667 0.333333 0.625000 K\n0.158388 0.829194 0.125000 Mg\n0.173941 0.836970 0.625000 Mg\n0.670806 0.341612 0.125000 Mg\n0.663030 0.326059 0.625000 Mg\n0.670806 0.829194 0.125000 Mg\n0.663030 0.836970 0.625000 Mg\n0.332021 0.167979 0.351492 Mg\n0.332021 0.167979 0.898508 Mg\n0.332021 0.664044 0.351492 Mg\n0.332021 0.664044 0.898508 Mg\n0.835956 0.167979 0.351492 Mg\n0.835956 0.167979 0.898508 Mg\n0.833333 0.666667 0.380718 Mg\n0.833333 0.666667 0.869282 Mg\n0.166667 0.333333 0.125000 Cu\n",
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{
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"structure_string": "Mg14 Zn1 Sn1 O16\n1.0\n8.666815 0.000000 0.000000\n0.000000 8.666815 -0.000000\n0.000000 -0.000000 4.367009\nMg Zn Sn O\n14 1 1 16\ndirect\n0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.000000 0.248649 0.500000 Mg\n0.000000 0.751351 0.500000 Mg\n0.500000 0.240817 0.500000 Mg\n0.500000 0.759183 0.500000 Mg\n0.248649 0.000000 0.500000 Mg\n0.240817 0.500000 0.500000 Mg\n0.751351 0.000000 0.500000 Mg\n0.759183 0.500000 0.500000 Mg\n0.245304 0.245304 -0.000000 Mg\n0.245304 0.754696 0.000000 Mg\n0.754696 0.245304 -0.000000 Mg\n0.754696 0.754696 -0.000000 Mg\n0.000000 0.000000 -0.000000 Zn\n0.500000 0.500000 -0.000000 Sn\n0.249535 0.000000 0.000000 O\n0.228420 0.500000 0.000000 O\n0.750465 0.000000 -0.000000 O\n0.771580 0.500000 -0.000000 O\n0.249973 0.249973 0.500000 O\n0.249973 0.750027 0.500000 O\n0.750027 0.249973 0.500000 O\n0.750027 0.750027 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.249535 -0.000000 O\n0.000000 0.750465 0.000000 O\n0.500000 0.228420 -0.000000 O\n0.500000 0.771580 0.000000 O\n",
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{
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{
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"formula_full": "K2 Na1 Sb1 I6",
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{
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"formula_full": "Li2 In1 Hg1",
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"updated_at": "2021-11-28T01:34:33.706000Z",
"spacegroup": 71
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{
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"created_at": "2022-09-04T14:39:12.259038Z",
"structure_string": "Sr1 Ca1 V4 O12\n1.0\n3.770297 -3.764175 0.000000\n3.770297 3.764175 0.000000\n0.000000 0.000000 7.545615\nSr Ca V O\n1 1 4 12\ndirect\n0.000000 -0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.250627 V\n0.000000 0.500000 0.749373 V\n0.500000 -0.000000 0.250627 V\n0.500000 -0.000000 0.749373 V\n0.237155 0.237155 0.250715 O\n0.237155 0.237155 0.749285 O\n0.762845 0.762845 0.749285 O\n0.762845 0.762845 0.250715 O\n0.735729 0.264271 0.250872 O\n0.735729 0.264271 0.749128 O\n0.264271 0.735729 0.749128 O\n0.264271 0.735729 0.250872 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.000000 O\n0.500000 -0.000000 0.500000 O\n",
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"density_atomic": 0.08404318421629724,
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"formula_full": "Sr1 Ca1 V4 O12",
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}