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{
"id": "mp-1105966",
"created_at": "2022-09-04T14:47:29.967125Z",
"structure_string": "Gd8 Te12\n1.0\n4.345581 0.000000 0.000000\n0.000000 11.876015 0.000000\n0.000000 0.000000 12.108254\nGd Te\n8 12\ndirect\n0.250000 0.188150 0.482973 Gd\n0.250000 0.311850 0.982973 Gd\n0.750000 0.811850 0.517027 Gd\n0.750000 0.688150 0.017027 Gd\n0.250000 0.001951 0.804164 Gd\n0.250000 0.498049 0.304164 Gd\n0.750000 0.998049 0.195836 Gd\n0.750000 0.501951 0.695836 Gd\n0.250000 0.623440 0.543121 Te\n0.250000 0.876560 0.043121 Te\n0.750000 0.376560 0.456879 Te\n0.750000 0.123440 0.956879 Te\n0.250000 0.943248 0.381494 Te\n0.250000 0.556752 0.881494 Te\n0.750000 0.056752 0.618506 Te\n0.750000 0.443248 0.118506 Te\n0.250000 0.303044 0.724043 Te\n0.250000 0.196956 0.224043 Te\n0.750000 0.696956 0.275957 Te\n0.750000 0.803044 0.775957 Te\n",
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{
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"structure_string": "Li3 Mn1 V4 O8\n1.0\n3.026747 5.216338 0.000000\n-3.026747 5.216338 0.000000\n0.000000 3.554981 4.969008\nLi Mn V O\n3 1 4 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.750993 0.750993 0.721186 O\n0.243844 0.738196 0.268764 O\n0.738196 0.243844 0.268764 O\n0.249007 0.249007 0.278814 O\n0.258483 0.258483 0.737723 O\n0.756156 0.261804 0.731236 O\n0.261804 0.756156 0.731236 O\n0.741517 0.741517 0.262277 O\n",
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{
"id": "mp-1176053",
"created_at": "2022-09-04T14:47:30.016675Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.937496 0.000000 0.000000\n0.422517 9.784249 0.000000\n0.197814 1.926623 10.010688\nLi Mn Co O\n9 2 5 16\ndirect\n0.996214 0.752687 0.864161 Li\n0.505751 0.499446 0.504705 Li\n0.002982 0.251525 0.124136 Li\n0.488461 0.991562 0.747510 Li\n0.502346 0.500650 0.996911 Li\n0.006541 0.252683 0.628382 Li\n0.505928 0.000991 0.250637 Li\n0.990988 0.746359 0.379852 Li\n0.513914 0.753829 0.631950 Li\n0.998139 0.000784 0.998111 Mn\n0.999153 0.993144 0.507187 Mn\n0.994888 0.498538 0.251147 Co\n0.504356 0.253570 0.871678 Co\n0.495261 0.749203 0.124742 Co\n0.003500 0.510230 0.742991 Co\n0.496289 0.248280 0.373657 Co\n0.458874 0.874887 0.943732 O\n0.999672 0.607430 0.580575 O\n0.495695 0.381301 0.192536 O\n0.000023 0.129335 0.821820 O\n0.988415 0.629598 0.074080 O\n0.470555 0.376252 0.695754 O\n0.977105 0.130545 0.326923 O\n0.515902 0.890758 0.443603 O\n0.532575 0.614121 0.808741 O\n0.015485 0.361793 0.426867 O\n0.539646 0.129229 0.054404 O\n0.003957 0.885060 0.673958 O\n0.003578 0.380677 0.917590 O\n0.479307 0.112100 0.553666 O\n0.011250 0.873603 0.178990 O\n0.503253 0.619831 0.309010 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1106402",
"created_at": "2022-09-04T14:47:30.019922Z",
"structure_string": "Rb4 Ti2 O2 F10\n1.0\n4.441443 -4.950813 0.000000\n4.441443 4.950813 0.000000\n0.000000 0.000000 8.071376\nRb Ti O F\n4 2 2 10\ndirect\n0.491624 0.919185 0.250000 Rb\n0.080815 0.508376 0.750000 Rb\n0.508376 0.080815 0.750000 Rb\n0.919185 0.491624 0.250000 Rb\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.522246 0.522246 0.750000 O\n0.477754 0.477754 0.250000 O\n0.191724 0.808276 0.500000 F\n0.191724 0.808276 0.000000 F\n0.808276 0.191724 0.500000 F\n0.808276 0.191724 0.000000 F\n0.790838 0.790838 0.498462 F\n0.209162 0.209162 0.501538 F\n0.790838 0.790838 0.001538 F\n0.209162 0.209162 0.998462 F\n0.997056 0.997056 0.250000 F\n0.002944 0.002944 0.750000 F\n",
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"elements": [
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"O",
"F"
],
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"density": 3.0856287620108196,
"density_atomic": 0.05071008222878046,
"volume": 354.95899846488743,
"volume_molar": 11.875628071023199,
"formula_full": "Rb4 Ti2 O2 F10",
"formula_reduced": "Rb2TiOF5",
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"energy": -101.34724705,
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"spacegroup": 63
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{
"id": "mp-862261",
"created_at": "2022-09-04T14:47:30.048336Z",
"structure_string": "Sc2 Zn1 Ru1\n1.0\n0.000000 3.274815 3.274815\n3.274815 0.000000 3.274815\n3.274815 3.274815 0.000000\nSc Zn Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 4,
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],
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"density_atomic": 0.056946846926542824,
"volume": 70.24093897875858,
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"formula_full": "Sc2 Zn1 Ru1",
"formula_reduced": "Sc2ZnRu",
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"energy": -25.17529544,
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{
"id": "mp-604153",
"created_at": "2022-09-04T14:47:30.055789Z",
"structure_string": "La1 Cr2 Si2 C1\n1.0\n4.014911 0.000000 0.000000\n0.000000 4.014911 0.000000\n0.000000 0.000000 5.431377\nLa Cr Si C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.761734 Si\n0.500000 0.500000 0.238266 Si\n0.000000 0.000000 0.500000 C\n",
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"Si",
"C"
],
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"density": 5.900088339965713,
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"volume": 87.55113770064634,
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"formula_full": "La1 Cr2 Si2 C1",
"formula_reduced": "LaCr2Si2C",
"formula_anonymous": "ABC2D2",
"energy": -46.75475608,
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},
{
"id": "mp-1094335",
"created_at": "2022-09-04T14:47:30.056967Z",
"structure_string": "Sr4 Mg2\n1.0\n2.088739 -9.851046 0.000000\n2.088739 9.851046 0.000000\n0.000000 0.000000 6.456338\nSr Mg\n4 2\ndirect\n0.632224 0.367776 0.250000 Sr\n0.932393 0.067607 0.250000 Sr\n0.067607 0.932393 0.750000 Sr\n0.367776 0.632224 0.750000 Sr\n0.278097 0.721903 0.250000 Mg\n0.721903 0.278097 0.750000 Mg\n",
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"volume": 265.6946299479189,
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{
"id": "mp-980054",
"created_at": "2022-09-04T14:47:30.270547Z",
"structure_string": "Yb1 Pb1 Au2\n1.0\n0.000000 3.582981 3.582981\n3.582981 0.000000 3.582981\n3.582981 3.582981 0.000000\nYb Pb Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Pb\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
"id": "mp-1099892",
"created_at": "2022-09-04T14:47:30.296365Z",
"structure_string": "La24 Sm8 Cr12 Fe20 O80\n1.0\n0.001009 -0.005578 11.205510\n11.601070 -0.015383 0.000803\n-5.822930 15.993095 -5.610245\nLa Sm Cr Fe O\n24 8 12 20 80\ndirect\n0.298208 0.061507 0.611648 La\n0.302029 0.564037 0.614522 La\n0.803178 0.065667 0.613262 La\n0.801795 0.563306 0.617410 La\n0.184993 0.434830 0.385467 La\n0.181886 0.438854 0.886714 La\n0.184306 0.937229 0.384090 La\n0.686145 0.436054 0.386165 La\n0.693415 0.935011 0.388456 La\n0.686597 0.938059 0.886274 La\n0.052534 0.299187 0.113350 La\n0.052335 0.299122 0.609858 La\n0.051151 0.803056 0.616913 La\n0.548175 0.300681 0.113887 La\n0.554253 0.299703 0.612548 La\n0.548416 0.801702 0.115691 La\n0.551592 0.802638 0.615147 La\n0.440833 0.197566 0.384967 La\n0.435282 0.200124 0.886968 La\n0.433129 0.696369 0.380920 La\n0.432749 0.696281 0.884238 La\n0.938374 0.198843 0.385381 La\n0.939110 0.199754 0.887066 La\n0.933290 0.696662 0.384193 La\n0.293934 0.062850 0.112048 Sm\n0.296637 0.562921 0.112768 Sm\n0.797638 0.064354 0.115443 Sm\n0.800143 0.564490 0.113662 Sm\n0.185189 0.936441 0.887695 Sm\n0.684977 0.435877 0.887954 Sm\n0.049119 0.800047 0.114290 Sm\n0.936089 0.699774 0.886396 Sm\n0.996299 0.999055 0.002654 Cr\n0.994092 0.502883 0.999962 Cr\n0.998586 0.502665 0.500502 Cr\n0.496311 0.999442 0.001176 Cr\n0.498397 0.997467 0.498409 Cr\n0.497249 0.502815 0.001235 Cr\n0.498210 0.502009 0.499357 Cr\n0.245206 0.752606 0.002069 Cr\n0.248204 0.748639 0.499146 Cr\n0.747903 0.252251 0.002082 Cr\n0.747117 0.751090 0.001013 Cr\n0.747605 0.749358 0.500410 Cr\n0.002108 0.997982 0.499739 Fe\n0.250456 0.249375 0.999829 Fe\n0.253206 0.250123 0.498802 Fe\n0.752022 0.251297 0.499868 Fe\n0.111088 0.104845 0.249313 Fe\n0.112555 0.107184 0.752233 Fe\n0.110622 0.606230 0.246322 Fe\n0.112652 0.606781 0.751717 Fe\n0.612158 0.103577 0.250621 Fe\n0.614089 0.110552 0.751928 Fe\n0.611591 0.604066 0.246267 Fe\n0.616617 0.606064 0.753496 Fe\n0.359437 0.389472 0.244954 Fe\n0.363546 0.391669 0.748628 Fe\n0.360037 0.891589 0.247321 Fe\n0.362836 0.895541 0.752158 Fe\n0.860915 0.391466 0.246259 Fe\n0.858127 0.393946 0.750611 Fe\n0.861810 0.891402 0.248177 Fe\n0.866167 0.893860 0.752974 Fe\n0.112342 0.118046 0.477889 O\n0.112104 0.110897 0.978416 O\n0.109006 0.615535 0.473854 O\n0.102246 0.620534 0.973379 O\n0.610702 0.115651 0.477158 O\n0.607927 0.119591 0.979026 O\n0.607297 0.616905 0.473611 O\n0.608139 0.614810 0.972982 O\n0.130870 0.386078 0.020818 O\n0.133076 0.385749 0.520740 O\n0.132565 0.885141 0.031427 O\n0.135107 0.881033 0.524323 O\n0.632499 0.385632 0.024732 O\n0.632962 0.385661 0.520309 O\n0.634960 0.886706 0.029177 O\n0.637018 0.885843 0.525385 O\n0.360728 0.105326 0.474829 O\n0.355684 0.102902 0.972487 O\n0.358780 0.609125 0.473915 O\n0.357028 0.611211 0.977631 O\n0.865407 0.113224 0.481090 O\n0.859357 0.109847 0.976827 O\n0.859349 0.609974 0.475246 O\n0.853339 0.607434 0.970442 O\n0.381969 0.397025 0.026349 O\n0.385432 0.391166 0.521992 O\n0.378823 0.896473 0.027709 O\n0.383731 0.889488 0.523355 O\n0.880513 0.397688 0.027652 O\n0.885990 0.394667 0.525003 O\n0.883979 0.895701 0.032499 O\n0.883111 0.885079 0.520804 O\n0.116421 0.125553 0.147464 O\n0.090235 0.113736 0.640296 O\n0.115236 0.625950 0.143219 O\n0.110365 0.624117 0.646541 O\n0.615268 0.127087 0.148451 O\n0.604510 0.123458 0.644619 O\n0.619346 0.624981 0.144571 O\n0.608134 0.622765 0.646512 O\n0.458931 0.374839 0.351478 O\n0.467739 0.376635 0.854173 O\n0.461552 0.877091 0.353648 O\n0.467809 0.875253 0.856301 O\n0.957275 0.376862 0.353769 O\n0.963011 0.375751 0.854307 O\n0.952839 0.885296 0.361256 O\n0.971173 0.874304 0.856982 O\n0.344888 0.268009 0.135315 O\n0.338540 0.272869 0.636157 O\n0.361305 0.764557 0.144614 O\n0.358314 0.774894 0.645609 O\n0.862432 0.265822 0.143670 O\n0.836357 0.279913 0.637739 O\n0.869871 0.766290 0.146463 O\n0.858959 0.771607 0.645916 O\n0.204438 0.222191 0.361019 O\n0.208949 0.228149 0.862013 O\n0.209034 0.728370 0.353776 O\n0.214885 0.732289 0.857117 O\n0.706497 0.223327 0.362027 O\n0.715367 0.231465 0.858601 O\n0.709244 0.723349 0.354372 O\n0.724445 0.731608 0.855562 O\n0.419555 0.065021 0.243871 O\n0.423124 0.068601 0.749770 O\n0.421646 0.561087 0.241981 O\n0.427960 0.564258 0.749301 O\n0.920512 0.064563 0.245927 O\n0.925141 0.067210 0.750010 O\n0.921542 0.564177 0.243725 O\n0.928292 0.569081 0.756658 O\n0.175923 0.434562 0.250017 O\n0.174801 0.431405 0.748244 O\n0.170400 0.929183 0.245509 O\n0.178508 0.937535 0.757556 O\n0.674992 0.432308 0.249413 O\n0.671906 0.431192 0.755089 O\n0.678948 0.933962 0.252582 O\n0.678626 0.937031 0.751108 O\n",
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"elements": [
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