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{
"id": "mp-555866",
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"structure_string": "K12 Be8 C12 O38\n1.0\n7.094654 -7.194597 0.000000\n7.094654 7.194597 0.000000\n-0.201293 0.000000 10.102268\nK Be C O\n12 8 12 38\ndirect\n0.326091 0.820068 0.976721 K\n0.673909 0.179932 0.023279 K\n0.858827 0.351983 0.467365 K\n0.976721 0.326091 0.820068 K\n0.648017 0.532635 0.141173 K\n0.141173 0.648017 0.532635 K\n0.820068 0.976721 0.326091 K\n0.351983 0.467365 0.858827 K\n0.532635 0.141173 0.648017 K\n0.467365 0.858827 0.351983 K\n0.023279 0.673909 0.179932 K\n0.179932 0.023279 0.673909 K\n0.685833 0.838767 0.629008 Be\n0.370992 0.314167 0.161233 Be\n0.153020 0.153020 0.153020 Be\n0.629008 0.685833 0.838767 Be\n0.846980 0.846980 0.846980 Be\n0.838767 0.629008 0.685833 Be\n0.314167 0.161233 0.370992 Be\n0.161233 0.370992 0.314167 Be\n0.026075 0.664379 0.869673 C\n0.787854 0.689515 0.439659 C\n0.689515 0.439659 0.787854 C\n0.212146 0.310485 0.560341 C\n0.310485 0.560341 0.212146 C\n0.130327 0.973925 0.335621 C\n0.560341 0.212146 0.310485 C\n0.869673 0.026075 0.664379 C\n0.973925 0.335621 0.130327 C\n0.335621 0.130327 0.973925 C\n0.664379 0.869673 0.026075 C\n0.439659 0.787854 0.689515 C\n0.871404 0.380472 0.073104 O\n0.798968 0.663854 0.317258 O\n0.201032 0.336146 0.682742 O\n0.380472 0.073104 0.871404 O\n0.251114 0.251114 0.251114 O\n0.527262 0.869483 0.639500 O\n0.041862 0.240469 0.074839 O\n0.336146 0.682742 0.201032 O\n0.231511 0.518713 0.305331 O\n0.245325 0.014678 0.384865 O\n0.317258 0.798968 0.663854 O\n0.073104 0.871404 0.380472 O\n0.305331 0.231511 0.518713 O\n0.074839 0.041862 0.240469 O\n0.518713 0.305331 0.231511 O\n0.130517 0.360500 0.472738 O\n0.481287 0.694669 0.768489 O\n0.768489 0.481287 0.694669 O\n0.869483 0.639500 0.527262 O\n0.759531 0.925161 0.958138 O\n0.615135 0.754675 0.985322 O\n0.694669 0.768489 0.481287 O\n0.619528 0.926896 0.128596 O\n0.925161 0.958138 0.759531 O\n0.748886 0.748886 0.748886 O\n0.360500 0.472738 0.130517 O\n0.958138 0.759531 0.925161 O\n0.926896 0.128596 0.619528 O\n0.128596 0.619528 0.926896 O\n0.014678 0.384865 0.245325 O\n0.985322 0.615135 0.754675 O\n0.240469 0.074839 0.041862 O\n0.472738 0.130517 0.360500 O\n0.384865 0.245325 0.014678 O\n0.682742 0.201032 0.336146 O\n0.639500 0.527262 0.869483 O\n0.663854 0.317258 0.798968 O\n0.754675 0.985322 0.615135 O\n",
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"volume": 1031.3036948137274,
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"formula_full": "K12 Be8 C12 O38",
"formula_reduced": "K6Be4C6O19",
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{
"id": "mp-9578",
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"structure_string": "Ba3 Al2 Si2\n1.0\n-2.156608 2.566794 10.043517\n2.156608 -2.566794 10.043517\n2.156608 2.566794 -10.043517\nBa Al Si\n3 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.815361 0.315361 0.500000 Ba\n0.184639 0.684639 0.500000 Ba\n0.565013 0.565013 0.000000 Al\n0.434987 0.434987 0.000000 Al\n0.633246 0.133246 0.500000 Si\n0.366754 0.866754 0.500000 Si\n",
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"volume": 222.3863043233431,
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"formula_full": "Ba3 Al2 Si2",
"formula_reduced": "Ba3(AlSi)2",
"formula_anonymous": "A2B2C3",
"energy": -26.45094566,
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{
"id": "mp-644136",
"created_at": "2022-09-04T14:42:12.232409Z",
"structure_string": "Li2 H2 Pt1\n1.0\n-1.509167 1.663656 5.046693\n1.509167 -1.663656 5.046693\n1.509167 1.663656 -5.046693\nLi H Pt\n2 2 1\ndirect\n0.639325 0.639325 0.000000 Li\n0.360675 0.360675 0.000000 Li\n0.834660 0.834660 0.000000 H\n0.165340 0.165340 0.000000 H\n0.000000 0.000000 0.000000 Pt\n",
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"formula_full": "Li2 H2 Pt1",
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{
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"created_at": "2022-09-04T14:42:12.582342Z",
"structure_string": "Li6 Ti7 Cr5 O24\n1.0\n-5.948687 0.000000 0.000000\n-0.017353 -5.976886 0.000000\n2.955732 2.943085 12.634200\nLi Ti Cr O\n6 7 5 24\ndirect\n0.041469 0.290357 0.582482 Li\n0.958531 0.709643 0.417518 Li\n0.376246 0.624448 0.249401 Li\n0.291719 0.043864 0.082879 Li\n0.708281 0.956136 0.917121 Li\n0.623754 0.375552 0.750599 Li\n0.667337 0.165813 0.336194 Ti\n0.168354 0.167047 0.334759 Ti\n0.827183 0.333221 0.165727 Ti\n0.000000 0.500000 0.000000 Ti\n0.172817 0.666779 0.834273 Ti\n0.332663 0.834187 0.663806 Ti\n0.831646 0.832953 0.665241 Ti\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.835378 0.833038 0.166689 Cr\n0.500000 0.500000 0.000000 Cr\n0.164622 0.166962 0.833311 Cr\n0.276811 0.755710 0.510545 O\n0.733728 0.754891 0.510861 O\n0.266272 0.245109 0.489139 O\n0.723189 0.244290 0.489455 O\n0.420262 0.945633 0.339439 O\n0.419991 0.392097 0.339603 O\n0.911886 0.387874 0.324837 O\n0.914119 0.941714 0.327300 O\n0.613071 0.093459 0.176225 O\n0.064373 0.094208 0.176923 O\n0.055810 0.572836 0.157234 O\n0.608020 0.575647 0.159733 O\n0.759433 0.276698 0.009084 O\n0.759087 0.726296 0.007787 O\n0.240567 0.723302 0.990916 O\n0.240913 0.273704 0.992213 O\n0.944190 0.427164 0.842766 O\n0.391980 0.424353 0.840267 O\n0.935627 0.905792 0.823077 O\n0.386929 0.906541 0.823775 O\n0.085881 0.058286 0.672700 O\n0.088114 0.612126 0.675163 O\n0.579738 0.054367 0.660561 O\n0.580009 0.607903 0.660397 O\n",
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"formula_full": "Li6 Ti7 Cr5 O24",
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{
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"created_at": "2022-09-04T14:42:12.600323Z",
"structure_string": "Ti3 Fe1 Co2 P6 O24\n1.0\n7.380187 -4.330045 0.000000\n7.380187 4.330045 0.000000\n4.839697 0.000000 7.056471\nTi Fe Co P O\n3 1 2 6 24\ndirect\n0.643055 0.643055 0.643055 Ti\n0.857994 0.857994 0.857994 Ti\n0.356475 0.356475 0.356475 Ti\n0.142293 0.142293 0.142293 Fe\n0.001458 0.001458 0.001458 Co\n0.500578 0.500578 0.500578 Co\n0.541354 0.957406 0.248524 P\n0.248524 0.541354 0.957406 P\n0.957406 0.248524 0.541354 P\n0.042516 0.749508 0.458324 P\n0.749508 0.458324 0.042516 P\n0.458324 0.042516 0.749508 P\n0.311109 0.496156 0.121653 O\n0.121653 0.311109 0.496156 O\n0.496156 0.121653 0.311109 O\n0.737373 0.943187 0.087420 O\n0.385135 0.993452 0.187161 O\n0.563275 0.764357 0.412748 O\n0.087420 0.737373 0.943187 O\n0.412748 0.563275 0.764357 O\n0.996524 0.812500 0.621833 O\n0.764357 0.412748 0.563275 O\n0.052813 0.909705 0.265888 O\n0.812500 0.621833 0.996524 O\n0.187161 0.385135 0.993452 O\n0.943187 0.087420 0.737373 O\n0.235199 0.585827 0.445471 O\n0.993452 0.187161 0.385135 O\n0.585827 0.445471 0.235199 O\n0.909705 0.265888 0.052813 O\n0.445471 0.235199 0.585827 O\n0.621833 0.996524 0.812500 O\n0.265888 0.052813 0.909705 O\n0.509141 0.881596 0.680982 O\n0.881596 0.680982 0.509141 O\n0.680982 0.509141 0.881596 O\n",
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"formula_full": "Ti3 Fe1 Co2 P6 O24",
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{
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{
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{
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"created_at": "2022-09-04T14:42:12.681826Z",
"structure_string": "Li4 Ce4 Ge8\n1.0\n3.979759 0.000000 0.000000\n0.000000 7.874465 0.000000\n0.000000 0.000000 10.659795\nLi Ce Ge\n4 4 8\ndirect\n0.250000 0.487372 0.105908 Li\n0.250000 0.987372 0.394092 Li\n0.750000 0.012628 0.605908 Li\n0.750000 0.512628 0.894092 Li\n0.250000 0.134741 0.864922 Ce\n0.750000 0.865259 0.135078 Ce\n0.250000 0.634741 0.635078 Ce\n0.750000 0.365259 0.364922 Ce\n0.750000 0.842616 0.810824 Ge\n0.250000 0.657384 0.310824 Ge\n0.250000 0.157384 0.189176 Ge\n0.750000 0.342616 0.689176 Ge\n0.750000 0.270509 0.064816 Ge\n0.250000 0.729491 0.935184 Ge\n0.750000 0.770509 0.435184 Ge\n0.250000 0.229491 0.564816 Ge\n",
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{
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"structure_string": "Nd1 Sm1 Hg2\n1.0\n0.000000 3.821915 3.821915\n3.821915 0.000000 3.821915\n3.821915 3.821915 0.000000\nNd Sm Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
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}