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{
"id": "mp-1522676",
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"structure_string": "Sm1 Eu1 Fe2 O6\n1.0\n0.000000 -0.000000 3.881561\n5.507525 0.000000 0.000000\n0.000000 5.507525 0.000000\nSm Eu Fe O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Sm\n0.500000 0.000000 -0.000000 Eu\n-0.000000 0.500000 -0.000000 Fe\n0.000000 -0.000000 0.500000 Fe\n0.500000 0.500000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.257433 0.257433 O\n0.000000 0.742567 0.742567 O\n0.000000 0.257433 0.742567 O\n-0.000000 0.742567 0.257433 O\n",
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{
"id": "mp-1101943",
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"structure_string": "Ta4 Fe4 Si4\n1.0\n6.175422 0.000000 0.000000\n0.000000 3.738299 0.000000\n0.000000 0.000000 6.983151\nTa Fe Si\n4 4 4\ndirect\n0.015845 0.250000 0.312813 Ta\n0.515845 0.250000 0.187187 Ta\n0.984155 0.750000 0.687187 Ta\n0.484155 0.750000 0.812813 Ta\n0.148795 0.250000 0.935426 Fe\n0.648795 0.250000 0.564574 Fe\n0.851205 0.750000 0.064574 Fe\n0.351205 0.750000 0.435426 Fe\n0.277889 0.250000 0.615197 Si\n0.777889 0.250000 0.884803 Si\n0.722111 0.750000 0.384803 Si\n0.222111 0.750000 0.115197 Si\n",
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"formula_full": "Ta4 Fe4 Si4",
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{
"id": "mp-1195832",
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"structure_string": "Si2 H24 N8 F8\n1.0\n-3.617686 -4.090106 0.000000\n-3.617686 4.090106 0.000000\n0.000000 0.000000 -13.679973\nSi H N F\n2 24 8 8\ndirect\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.643768 0.127375 0.428662 H\n0.127375 0.643768 0.571338 H\n0.627375 0.143768 0.928662 H\n0.143768 0.627375 0.071338 H\n0.356232 0.872625 0.571338 H\n0.872625 0.356232 0.428662 H\n0.372625 0.856232 0.071338 H\n0.856232 0.372625 0.928662 H\n0.653423 0.346577 0.341328 H\n0.346577 0.653423 0.658672 H\n0.846577 0.153423 0.841328 H\n0.153423 0.846577 0.158672 H\n0.720107 0.279893 0.169057 H\n0.279893 0.720107 0.830943 H\n0.779893 0.220107 0.669057 H\n0.220107 0.779893 0.330943 H\n0.661664 0.563350 0.184493 H\n0.563350 0.661664 0.815507 H\n0.063350 0.161664 0.684493 H\n0.161664 0.063350 0.315507 H\n0.338336 0.436650 0.815507 H\n0.436650 0.338336 0.184493 H\n0.936650 0.838336 0.315507 H\n0.838336 0.936650 0.684493 H\n0.685644 0.314356 0.416568 N\n0.314356 0.685644 0.583432 N\n0.814356 0.185644 0.916568 N\n0.185644 0.814356 0.083432 N\n0.613241 0.386759 0.207880 N\n0.386759 0.613241 0.792120 N\n0.886759 0.113241 0.707880 N\n0.113241 0.886759 0.292120 N\n0.419919 0.243686 0.572020 F\n0.243686 0.419919 0.427980 F\n0.743686 0.919919 0.072019 F\n0.919919 0.743686 0.927980 F\n0.580081 0.756314 0.427980 F\n0.756314 0.580081 0.572020 F\n0.256314 0.080081 0.927980 F\n0.080081 0.256314 0.072019 F\n",
"nsites": 42,
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"formula_full": "Si2 H24 N8 F8",
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{
"id": "mp-1175910",
"created_at": "2022-09-04T14:39:09.438344Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.916168 0.000000 0.000000\n1.517888 6.304589 0.000000\n1.297196 0.101190 7.670079\nLi Mn Co O\n9 2 5 16\ndirect\n0.936760 0.880003 0.369857 Li\n0.682668 0.369851 0.882863 Li\n0.573645 0.137933 0.608242 Li\n0.314910 0.613627 0.136731 Li\n0.188194 0.367612 0.880930 Li\n0.810964 0.617210 0.132487 Li\n0.440623 0.884138 0.369100 Li\n0.060163 0.131267 0.620461 Li\n0.628948 0.252897 0.248702 Li\n0.996169 0.999311 0.004830 Mn\n0.875092 0.751414 0.748058 Mn\n0.751963 0.505665 0.495218 Co\n0.500451 0.001539 0.004813 Co\n0.260953 0.489685 0.487030 Co\n0.376422 0.738388 0.746524 Co\n0.120866 0.252305 0.249869 Co\n0.200515 0.938212 0.178817 O\n0.956236 0.461177 0.675871 O\n0.849138 0.214263 0.434480 O\n0.608243 0.708973 0.924182 O\n0.456235 0.450525 0.694655 O\n0.081744 0.701955 0.924167 O\n0.728795 0.944957 0.162512 O\n0.330132 0.198930 0.440905 O\n0.660653 0.803222 0.576231 O\n0.400412 0.288108 0.067711 O\n0.276567 0.036068 0.835422 O\n0.038689 0.557503 0.310263 O\n0.920047 0.291150 0.060197 O\n0.531762 0.566211 0.335505 O\n0.138519 0.798500 0.576775 O\n0.803519 0.047400 0.816589 O\n",
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"volume": 286.0863356418897,
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -208.36604163,
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{
"id": "mp-6961",
"created_at": "2022-09-04T14:39:09.444455Z",
"structure_string": "Sr1 Sb2 Pd2\n1.0\n-2.346007 2.346007 5.537326\n2.346007 -2.346007 5.537326\n2.346007 2.346007 -5.537326\nSr Sb Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.367919 0.367919 0.000000 Sb\n0.632081 0.632081 0.000000 Sb\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
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{
"id": "mp-1245367",
"created_at": "2022-09-04T14:39:09.448556Z",
"structure_string": "Na16 Mo16 N32\n1.0\n5.656099 0.000000 0.000000\n0.000000 11.244832 0.000000\n0.000000 0.000000 15.519688\nNa Mo N\n16 16 32\ndirect\n0.279274 0.999499 0.443731 Na\n0.779274 0.500501 0.556269 Na\n0.720726 0.499499 0.056269 Na\n0.220726 0.000501 0.943731 Na\n0.720726 0.000501 0.556269 Na\n0.220726 0.499499 0.443731 Na\n0.279274 0.500501 0.943731 Na\n0.779274 0.999499 0.056269 Na\n0.234551 0.277245 0.314226 Na\n0.734551 0.222755 0.685774 Na\n0.765449 0.777245 0.185774 Na\n0.265449 0.722755 0.814226 Na\n0.765449 0.722755 0.685774 Na\n0.265449 0.777245 0.314226 Na\n0.234551 0.222755 0.814226 Na\n0.734551 0.277245 0.185774 Na\n0.787782 0.020690 0.308488 Mo\n0.287782 0.479310 0.691512 Mo\n0.212218 0.520690 0.191512 Mo\n0.712218 0.979310 0.808488 Mo\n0.212218 0.979310 0.691512 Mo\n0.712218 0.520690 0.308488 Mo\n0.787782 0.479310 0.808488 Mo\n0.287782 0.020690 0.191512 Mo\n0.727324 0.271612 0.432136 Mo\n0.227324 0.228388 0.567864 Mo\n0.272676 0.771612 0.067864 Mo\n0.772676 0.728388 0.932136 Mo\n0.272676 0.728388 0.567864 Mo\n0.772676 0.771612 0.432136 Mo\n0.727324 0.228388 0.932136 Mo\n0.227324 0.271612 0.067864 Mo\n0.997547 0.311385 0.503349 N\n0.497547 0.188615 0.496651 N\n0.002453 0.811385 0.996651 N\n0.502453 0.688615 0.003349 N\n0.002453 0.688615 0.496651 N\n0.502453 0.811385 0.503349 N\n0.997547 0.188615 0.003349 N\n0.497547 0.311385 0.996651 N\n0.592988 0.418399 0.397226 N\n0.092988 0.081601 0.602774 N\n0.407012 0.918399 0.102774 N\n0.907012 0.581601 0.897226 N\n0.407012 0.581601 0.602774 N\n0.907012 0.918399 0.397226 N\n0.592988 0.081601 0.897226 N\n0.092988 0.418399 0.102774 N\n0.834633 0.185602 0.333408 N\n0.334633 0.314398 0.666592 N\n0.165367 0.685602 0.166592 N\n0.665367 0.814398 0.833408 N\n0.165367 0.814398 0.666592 N\n0.665367 0.685602 0.333408 N\n0.834633 0.314398 0.833408 N\n0.334633 0.185602 0.166592 N\n0.541547 0.488903 0.204753 N\n0.041547 0.011097 0.795247 N\n0.458453 0.988903 0.295247 N\n0.958453 0.511097 0.704753 N\n0.458453 0.511097 0.795247 N\n0.958453 0.988903 0.204753 N\n0.541547 0.011097 0.704753 N\n0.041547 0.488903 0.295247 N\n",
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{
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"structure_string": "Nd2 Cd4 Pd2\n1.0\n2.152576 -5.098559 0.000000\n2.152576 5.098559 0.000000\n0.000000 0.000000 8.462938\nNd Cd Pd\n2 4 2\ndirect\n0.934841 0.065159 0.250000 Nd\n0.065159 0.934841 0.750000 Nd\n0.643797 0.356203 0.450980 Cd\n0.356203 0.643797 0.549020 Cd\n0.643797 0.356203 0.049020 Cd\n0.356203 0.643797 0.950980 Cd\n0.223551 0.776449 0.250000 Pd\n0.776449 0.223551 0.750000 Pd\n",
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{
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"structure_string": "Co8 O12 F4\n1.0\n-0.000603 0.003499 -6.006136\n4.642165 4.640178 -0.002631\n4.296190 -4.292780 -3.000118\nCo O F\n8 12 4\ndirect\n0.750269 0.500141 0.999284 Co\n0.499726 0.999852 0.500725 Co\n0.998669 0.965554 0.000273 Co\n0.500917 0.034823 0.000285 Co\n0.749082 0.465167 0.499722 Co\n0.251329 0.534430 0.499735 Co\n0.000364 0.999761 0.499491 Co\n0.249635 0.500240 0.000512 Co\n0.152310 0.999638 0.193290 O\n0.647204 0.999879 0.206316 O\n0.097736 0.500371 0.306711 O\n0.602763 0.500141 0.293682 O\n0.501522 0.320908 0.997755 O\n0.748498 0.179098 0.502201 O\n0.000206 0.679406 0.998603 O\n0.249791 0.820589 0.501407 O\n0.351942 0.000395 0.794845 O\n0.848202 0.999997 0.805703 O\n0.401752 0.500011 0.694305 O\n0.898087 0.499613 0.705159 O\n0.996637 0.283966 0.001662 F\n0.253368 0.216032 0.498359 F\n0.502109 0.716401 0.001080 F\n0.747884 0.783586 0.498894 F\n",
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{
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"elements": [
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"formula_full": "Rb10 B38 O62",
"formula_reduced": "Rb5B19O31",
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"updated_at": "2021-11-28T01:34:41.458000Z",
"spacegroup": 15
},
{
"id": "mp-975129",
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"structure_string": "Rb2\n1.0\n2.525341 -4.374019 0.000000\n2.525341 4.374019 0.000000\n0.000000 0.000000 8.192657\nRb\n2\ndirect\n0.333333 0.666667 0.250000 Rb\n0.666667 0.333333 0.750000 Rb\n",
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"formula_full": "Rb2",
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},
{
"id": "mp-1220678",
"created_at": "2022-09-04T14:39:09.474184Z",
"structure_string": "Nb2 Pd1\n1.0\n0.000000 2.148206 6.530934\n1.833177 0.000000 6.530934\n1.833177 2.148206 0.000000\nNb Pd\n2 1\ndirect\n0.336788 0.336788 0.663212 Nb\n0.663212 0.663212 0.336788 Nb\n0.000000 0.000000 0.000000 Pd\n",
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"volume": 51.43818256797303,
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{
"id": "mp-1221062",
"created_at": "2022-09-04T14:39:06.897513Z",
"structure_string": "Na1 Nd3 Ti3 Mn1 O12\n1.0\n5.499195 0.000000 0.000000\n0.012090 5.656948 0.000000\n0.032851 0.017159 7.885426\nNa Nd Ti Mn O\n1 3 3 1 12\ndirect\n0.497258 0.481868 0.249795 Na\n0.017041 0.949638 0.241615 Nd\n0.512514 0.550893 0.762916 Nd\n0.988599 0.051298 0.754506 Nd\n0.498357 0.021090 0.503802 Ti\n0.009893 0.511686 0.491451 Ti\n0.503607 0.004210 0.016336 Ti\n0.004033 0.495806 0.006750 Mn\n0.587411 0.023113 0.253804 O\n0.916462 0.518494 0.266886 O\n0.413663 0.971889 0.738663 O\n0.093895 0.472249 0.734175 O\n0.784599 0.804147 0.952892 O\n0.707510 0.272940 0.555983 O\n0.203987 0.197230 0.459679 O\n0.311249 0.720506 0.039027 O\n0.204607 0.177011 0.030355 O\n0.270076 0.723721 0.453331 O\n0.776420 0.780696 0.549060 O\n0.698819 0.271513 0.938975 O\n",
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}
]
}