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{
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{
"id": "mp-1095832",
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"structure_string": "Ti1 Be1 Ni2\n1.0\n-4.209051 5.019270 7.148905\n4.209051 -5.019270 7.148905\n4.209051 5.019270 -7.148905\nTi Be Ni\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Be\n0.000000 0.256950 0.256950 Ni\n0.000000 0.743050 0.743050 Ni\n",
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{
"id": "mp-1251718",
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"structure_string": "Ba8 Al16 O48\n1.0\n11.397091 -0.000007 -0.000299\n0.000334 13.018392 -0.000528\n-0.000169 -0.000300 7.568521\nBa Al O\n8 16 48\ndirect\n0.638377 0.345690 0.087377 Ba\n0.138397 0.154309 0.912608 Ba\n0.361616 0.845685 0.412659 Ba\n0.861636 0.654305 0.587388 Ba\n0.361623 0.654310 0.912623 Ba\n0.861603 0.845691 0.087392 Ba\n0.638384 0.154315 0.587341 Ba\n0.138364 0.345695 0.412612 Ba\n0.610594 0.028471 0.149089 Al\n0.110609 0.471518 0.850927 Al\n0.389379 0.528448 0.350903 Al\n0.889403 0.971545 0.649096 Al\n0.389406 0.971529 0.850911 Al\n0.889391 0.528482 0.149073 Al\n0.610621 0.471552 0.649097 Al\n0.110597 0.028455 0.350904 Al\n0.875850 0.112475 0.297635 Al\n0.375869 0.387521 0.702400 Al\n0.124137 0.612480 0.202389 Al\n0.624161 0.887536 0.797599 Al\n0.124150 0.887525 0.702365 Al\n0.624131 0.612479 0.297600 Al\n0.875863 0.387520 0.797611 Al\n0.375839 0.112464 0.202401 Al\n0.006919 0.194064 0.247214 O\n0.506924 0.305907 0.752795 O\n0.993098 0.694120 0.252756 O\n0.493100 0.805921 0.747221 O\n0.993081 0.805936 0.752786 O\n0.493076 0.694093 0.247205 O\n0.006902 0.305880 0.747244 O\n0.506900 0.194079 0.252779 O\n0.491795 0.029926 0.303997 O\n0.991825 0.470025 0.695971 O\n0.508181 0.529929 0.195989 O\n0.008227 0.970093 0.803976 O\n0.508205 0.970074 0.696003 O\n0.008175 0.529975 0.304029 O\n0.491819 0.470071 0.804011 O\n0.991773 0.029907 0.196024 O\n0.769142 0.213563 0.277849 O\n0.269144 0.286448 0.722126 O\n0.230880 0.713538 0.222143 O\n0.730875 0.786453 0.777814 O\n0.230858 0.786437 0.722151 O\n0.730856 0.713552 0.277874 O\n0.769120 0.286462 0.777857 O\n0.269125 0.213547 0.222186 O\n0.584556 0.135372 0.998936 O\n0.084587 0.364628 0.001092 O\n0.415424 0.635362 0.501039 O\n0.915417 0.864640 0.498939 O\n0.415444 0.864628 0.001064 O\n0.915413 0.635372 0.998908 O\n0.584576 0.364638 0.498961 O\n0.084583 0.135360 0.501061 O\n0.750371 0.032850 0.243810 O\n0.250400 0.467157 0.756276 O\n0.249593 0.532812 0.256249 O\n0.749623 0.967179 0.743787 O\n0.249629 0.967150 0.756190 O\n0.749600 0.532843 0.243724 O\n0.750407 0.467188 0.743751 O\n0.250377 0.032822 0.256213 O\n0.891126 0.088893 0.531931 O\n0.391136 0.411114 0.468107 O\n0.108844 0.588871 0.968103 O\n0.608893 0.911129 0.031891 O\n0.108874 0.911107 0.468069 O\n0.608864 0.588886 0.531893 O\n0.891156 0.411129 0.031897 O\n0.391107 0.088871 0.968109 O\n",
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"elements": [
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"volume": 1122.9550687782878,
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"formula_full": "Ba8 Al16 O48",
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"energy": -480.67055348,
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"spacegroup": 61
},
{
"id": "mp-607738",
"created_at": "2022-09-04T14:40:18.440327Z",
"structure_string": "Ce8 Zn8 Rh8\n1.0\n3.935135 0.000000 0.000000\n0.000000 7.374815 0.000000\n0.000000 0.000000 16.232074\nCe Zn Rh\n8 8 8\ndirect\n0.250000 0.672843 0.559075 Ce\n0.750000 0.827157 0.059075 Ce\n0.250000 0.052992 0.716352 Ce\n0.250000 0.172843 0.940925 Ce\n0.750000 0.947008 0.283648 Ce\n0.250000 0.552992 0.783648 Ce\n0.750000 0.447008 0.216352 Ce\n0.750000 0.327157 0.440925 Ce\n0.250000 0.118390 0.151931 Zn\n0.750000 0.502386 0.939762 Zn\n0.750000 0.002386 0.560238 Zn\n0.750000 0.381610 0.651931 Zn\n0.750000 0.881610 0.848069 Zn\n0.250000 0.497614 0.060238 Zn\n0.250000 0.618390 0.348069 Zn\n0.250000 0.997614 0.439762 Zn\n0.750000 0.749500 0.437534 Rh\n0.750000 0.254798 0.815019 Rh\n0.750000 0.754798 0.684981 Rh\n0.250000 0.745202 0.184981 Rh\n0.250000 0.750500 0.937534 Rh\n0.250000 0.250500 0.562466 Rh\n0.750000 0.249500 0.062466 Rh\n0.250000 0.245202 0.315019 Rh\n",
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"volume": 471.06927663546,
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"formula_full": "Ce8 Zn8 Rh8",
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"updated_at": "2021-11-28T01:34:55.153000Z",
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{
"id": "mp-1182734",
"created_at": "2022-09-04T14:40:17.526683Z",
"structure_string": "Li16 Re16 O88\n1.0\n12.403232 0.000000 0.032861\n0.000000 14.086968 0.000000\n0.127307 0.000000 12.813269\nLi Re O\n16 16 88\ndirect\n0.272045 0.139809 0.870107 Li\n0.727955 0.639809 0.629893 Li\n0.727955 0.860191 0.129893 Li\n0.272045 0.360191 0.370107 Li\n0.511079 0.864920 0.112613 Li\n0.488921 0.364920 0.387387 Li\n0.488921 0.135080 0.887387 Li\n0.511079 0.635080 0.612613 Li\n0.989602 0.141902 0.371238 Li\n0.010398 0.641902 0.128762 Li\n0.010398 0.858098 0.628762 Li\n0.989602 0.358098 0.871238 Li\n0.228569 0.863534 0.621710 Li\n0.771431 0.363534 0.878290 Li\n0.771431 0.136466 0.378290 Li\n0.228569 0.636466 0.121710 Li\n0.089269 0.917182 0.384207 Re\n0.910731 0.417182 0.115793 Re\n0.910731 0.082818 0.615793 Re\n0.089269 0.582818 0.884207 Re\n0.347243 0.071539 0.115606 Re\n0.652757 0.571539 0.384394 Re\n0.652757 0.928461 0.884394 Re\n0.347243 0.428461 0.615606 Re\n0.158262 0.917081 0.863850 Re\n0.841738 0.417081 0.636150 Re\n0.841738 0.082919 0.136150 Re\n0.158262 0.582919 0.363850 Re\n0.401725 0.072333 0.639307 Re\n0.598275 0.572333 0.860693 Re\n0.598275 0.927667 0.360693 Re\n0.401725 0.427667 0.139307 Re\n0.099064 0.041775 0.380966 O\n0.900936 0.541775 0.119034 O\n0.900936 0.958225 0.619034 O\n0.099064 0.458225 0.880966 O\n0.177341 0.866591 0.293787 O\n0.822659 0.366591 0.206213 O\n0.822659 0.133409 0.706213 O\n0.177341 0.633409 0.793787 O\n0.119396 0.876289 0.513464 O\n0.880604 0.376289 0.986536 O\n0.880604 0.123711 0.486536 O\n0.119396 0.623711 0.013464 O\n0.958196 0.885978 0.354327 O\n0.041804 0.385978 0.145673 O\n0.041804 0.114022 0.645673 O\n0.958196 0.614022 0.854327 O\n0.392595 0.953252 0.111678 O\n0.607405 0.453252 0.388322 O\n0.607405 0.046748 0.888322 O\n0.392595 0.546748 0.611678 O\n0.210994 0.075415 0.146457 O\n0.789006 0.575415 0.353542 O\n0.789006 0.924585 0.853542 O\n0.210994 0.424585 0.646458 O\n0.369604 0.123773 0.989757 O\n0.630396 0.623773 0.510243 O\n0.630396 0.876227 0.010243 O\n0.369604 0.376227 0.489757 O\n0.419682 0.133146 0.209190 O\n0.580318 0.633146 0.290810 O\n0.580318 0.866854 0.790810 O\n0.419682 0.366854 0.709190 O\n0.159632 0.041974 0.866325 O\n0.840368 0.541974 0.633675 O\n0.840368 0.958026 0.133675 O\n0.159632 0.458026 0.366325 O\n0.119015 0.876261 0.737390 O\n0.880985 0.376261 0.762610 O\n0.880985 0.123739 0.262610 O\n0.119015 0.623739 0.237390 O\n0.287628 0.877662 0.888824 O\n0.712372 0.377662 0.611176 O\n0.712372 0.122338 0.111176 O\n0.287628 0.622338 0.388824 O\n0.070514 0.873446 0.959438 O\n0.929486 0.373446 0.540562 O\n0.929486 0.126554 0.040562 O\n0.070514 0.626554 0.459438 O\n0.337053 0.961193 0.637331 O\n0.662947 0.461193 0.862669 O\n0.662947 0.038807 0.362669 O\n0.337053 0.538807 0.137331 O\n0.536523 0.061060 0.604495 O\n0.463477 0.561060 0.895505 O\n0.463477 0.938940 0.395505 O\n0.536523 0.438940 0.104495 O\n0.391227 0.120797 0.768341 O\n0.608773 0.620797 0.731659 O\n0.608773 0.879203 0.231659 O\n0.391227 0.379203 0.268341 O\n0.338616 0.148197 0.552377 O\n0.661384 0.648197 0.947623 O\n0.661384 0.851803 0.447623 O\n0.338616 0.351803 0.052377 O\n0.377469 0.280807 0.874971 O\n0.622531 0.780807 0.625029 O\n0.622531 0.719193 0.125029 O\n0.377469 0.219193 0.374971 O\n0.118594 0.729751 0.614445 O\n0.881406 0.229751 0.885555 O\n0.881406 0.270249 0.385555 O\n0.118594 0.770249 0.114445 O\n0.369195 0.753873 0.656923 O\n0.630805 0.253873 0.843077 O\n0.630805 0.246127 0.343077 O\n0.369195 0.746127 0.156923 O\n0.121323 0.247379 0.908594 O\n0.878677 0.747379 0.591406 O\n0.878677 0.752621 0.091406 O\n0.121323 0.252621 0.408594 O\n0.145206 0.253903 0.814625 O\n0.854794 0.753903 0.685375 O\n0.854794 0.746097 0.185375 O\n0.145206 0.246097 0.314625 O\n0.389937 0.762190 0.562569 O\n0.610063 0.262190 0.937431 O\n0.610063 0.237810 0.437431 O\n0.389937 0.737810 0.062569 O\n",
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"volume": 2238.7258131292224,
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"formula_full": "Li16 Re16 O88",
"formula_reduced": "Li2Re2O11",
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"energy": -826.00703667,
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"updated_at": "2021-11-28T01:35:02.547000Z",
"spacegroup": 14
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{
"id": "mp-1076858",
"created_at": "2022-09-04T14:40:16.571431Z",
"structure_string": "Sr7 Ca1 Fe7 Co1 O24\n1.0\n5.513582 -5.514513 0.000000\n5.513582 5.514513 0.000000\n-0.001863 0.000000 7.798040\nSr Ca Fe Co O\n7 1 7 1 24\ndirect\n0.748665 0.251434 0.748665 Sr\n0.748599 0.251334 0.251334 Sr\n0.748665 0.748665 0.251434 Sr\n0.251334 0.251334 0.748599 Sr\n0.251204 0.251204 0.251204 Sr\n0.251434 0.748665 0.748665 Sr\n0.251334 0.748599 0.251334 Sr\n0.748827 0.748827 0.748827 Ca\n0.500495 0.999515 0.999515 Fe\n0.500488 0.999406 0.500488 Fe\n0.500488 0.500488 0.999406 Fe\n0.999521 0.999521 0.999521 Fe\n0.999515 0.999515 0.500495 Fe\n0.999515 0.500495 0.999515 Fe\n0.999406 0.500488 0.500488 Fe\n0.500450 0.500450 0.500450 Co\n0.748992 0.997808 0.997808 O\n0.750997 0.997748 0.502302 O\n0.750997 0.502302 0.997748 O\n0.745957 0.502414 0.502414 O\n0.251022 0.999728 0.999728 O\n0.248999 0.999776 0.500172 O\n0.248999 0.500172 0.999776 O\n0.254007 0.500097 0.500097 O\n0.500172 0.248999 0.999776 O\n0.500097 0.254007 0.500097 O\n0.502302 0.750997 0.997748 O\n0.502414 0.745957 0.502414 O\n0.999728 0.251022 0.999728 O\n0.999776 0.248999 0.500172 O\n0.997808 0.748992 0.997808 O\n0.997748 0.750997 0.502302 O\n0.502302 0.997748 0.750997 O\n0.500172 0.999776 0.248999 O\n0.502414 0.502414 0.745957 O\n0.500097 0.500097 0.254007 O\n0.997808 0.997808 0.748992 O\n0.999728 0.999728 0.251022 O\n0.997748 0.502302 0.750997 O\n0.999776 0.500172 0.248999 O\n",
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"formula_full": "Sr7 Ca1 Fe7 Co1 O24",
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{
"id": "mp-758940",
"created_at": "2022-09-04T14:40:20.534310Z",
"structure_string": "Li8 Fe8 Si8 O32\n1.0\n10.438400 0.000000 0.000000\n0.000000 5.783005 0.000000\n0.000000 0.130624 10.363146\nLi Fe Si O\n8 8 8 32\ndirect\n0.169751 0.851353 0.837364 Li\n0.330249 0.851353 0.337364 Li\n0.649491 0.665227 0.610242 Li\n0.850509 0.665227 0.110242 Li\n0.149491 0.334773 0.889758 Li\n0.350509 0.334773 0.389758 Li\n0.669751 0.148647 0.662636 Li\n0.830249 0.148647 0.162636 Li\n0.873524 0.857814 0.509130 Fe\n0.626476 0.857814 0.009130 Fe\n0.416171 0.621708 0.765013 Fe\n0.083829 0.621708 0.265013 Fe\n0.916171 0.378292 0.734987 Fe\n0.583829 0.378292 0.234987 Fe\n0.373524 0.142186 0.990870 Fe\n0.126476 0.142186 0.490870 Fe\n0.894874 0.881637 0.824714 Si\n0.605126 0.881637 0.324714 Si\n0.151681 0.624011 0.574533 Si\n0.348319 0.624011 0.074533 Si\n0.651681 0.375989 0.925467 Si\n0.848319 0.375989 0.425467 Si\n0.394874 0.118363 0.675286 Si\n0.105126 0.118363 0.175286 Si\n0.802509 0.873072 0.953604 O\n0.492806 0.892247 0.675116 O\n0.697491 0.873072 0.453604 O\n0.007194 0.892247 0.175116 O\n0.809078 0.887667 0.688315 O\n0.059909 0.857622 0.571983 O\n0.690922 0.887667 0.188315 O\n0.440091 0.857622 0.071983 O\n0.253429 0.666900 0.688357 O\n0.984136 0.642666 0.827628 O\n0.246571 0.666900 0.188357 O\n0.515864 0.642666 0.327628 O\n0.567097 0.610701 0.888602 O\n0.292319 0.582052 0.928873 O\n0.932903 0.610701 0.388602 O\n0.207681 0.582052 0.428873 O\n0.792319 0.417948 0.571127 O\n0.067097 0.389299 0.611398 O\n0.707681 0.417948 0.071127 O\n0.432903 0.389299 0.111398 O\n0.484136 0.357334 0.672372 O\n0.753429 0.333100 0.811643 O\n0.015864 0.357334 0.172372 O\n0.746571 0.333100 0.311643 O\n0.559909 0.142378 0.928017 O\n0.309078 0.112333 0.811685 O\n0.940091 0.142378 0.428017 O\n0.190922 0.112333 0.311685 O\n0.992806 0.107753 0.824884 O\n0.302509 0.126928 0.546396 O\n0.507194 0.107753 0.324884 O\n0.197491 0.126928 0.046396 O\n",
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"formula_full": "Li8 Fe8 Si8 O32",
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