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{
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{
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{
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{
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"structure_string": "Tb2 Hf2 F14\n1.0\n0.000000 -5.695869 0.000000\n-5.967139 0.000000 1.321064\n-0.100236 0.000000 -8.276768\nTb Hf F\n2 2 14\ndirect\n0.697610 0.656685 0.685791 Tb\n0.197610 0.343315 0.314209 Tb\n0.707544 0.811139 0.224049 Hf\n0.207544 0.188861 0.775951 Hf\n0.887545 0.452210 0.476626 F\n0.387545 0.547790 0.523374 F\n0.425254 0.928045 0.769104 F\n0.925254 0.071955 0.230896 F\n0.945873 0.963318 0.760326 F\n0.445873 0.036682 0.239674 F\n0.996507 0.454038 0.786945 F\n0.496507 0.545962 0.213055 F\n0.704434 0.755742 0.977391 F\n0.204434 0.244258 0.022609 F\n0.711783 0.860227 0.471196 F\n0.211783 0.139773 0.528804 F\n0.499810 0.377305 0.782571 F\n0.999810 0.622695 0.217429 F\n",
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{
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"created_at": "2022-09-04T14:45:55.956542Z",
"structure_string": "Li8 H16 S8 N8 O24\n1.0\n5.184184 0.000000 0.000000\n0.000000 8.602452 0.000000\n0.000000 0.000000 16.957800\nLi H S N O\n8 16 8 8 24\ndirect\n0.449533 0.275226 0.402904 Li\n0.550467 0.775226 0.597096 Li\n0.449533 0.775226 0.097096 Li\n0.550467 0.275226 0.902904 Li\n0.958635 0.471642 0.347703 Li\n0.041365 0.971642 0.652297 Li\n0.958635 0.971642 0.152297 Li\n0.041365 0.471642 0.847703 Li\n0.200790 0.936111 0.383985 H\n0.799210 0.436111 0.616015 H\n0.200790 0.436111 0.116015 H\n0.799210 0.936111 0.883985 H\n0.485812 0.723653 0.297849 H\n0.514188 0.223653 0.702151 H\n0.485812 0.223653 0.202151 H\n0.514188 0.723653 0.797849 H\n0.860778 0.065105 0.514470 H\n0.139222 0.565105 0.485530 H\n0.860778 0.565105 0.985530 H\n0.139222 0.065105 0.014470 H\n0.887019 0.893283 0.385366 H\n0.112981 0.393283 0.614634 H\n0.887019 0.393283 0.114634 H\n0.112981 0.893283 0.885366 H\n0.485151 0.637580 0.415431 S\n0.514849 0.137580 0.584569 S\n0.485151 0.137580 0.084569 S\n0.514849 0.637580 0.915431 S\n0.950148 0.121380 0.330062 S\n0.049852 0.621380 0.669938 S\n0.950148 0.621380 0.169938 S\n0.049852 0.121380 0.830062 S\n0.497687 0.766490 0.354395 N\n0.502313 0.266490 0.645605 N\n0.497687 0.266490 0.145605 N\n0.502313 0.766490 0.854395 N\n0.018211 0.981508 0.394601 N\n0.981789 0.481508 0.605399 N\n0.018211 0.481508 0.105399 N\n0.981789 0.981508 0.894601 N\n0.175972 0.586570 0.429273 O\n0.824028 0.086570 0.570727 O\n0.175972 0.086570 0.070727 O\n0.824028 0.586570 0.929273 O\n0.564475 0.692401 0.492789 O\n0.435525 0.192401 0.507211 O\n0.564475 0.192401 0.007211 O\n0.435525 0.692401 0.992789 O\n0.603267 0.486433 0.392388 O\n0.396733 0.986433 0.607612 O\n0.603267 0.986433 0.107612 O\n0.396733 0.486433 0.892388 O\n0.674180 0.150183 0.339578 O\n0.325820 0.650183 0.660422 O\n0.674180 0.650183 0.160422 O\n0.325820 0.150183 0.839578 O\n0.105967 0.257155 0.355363 O\n0.894033 0.757155 0.644637 O\n0.105967 0.757155 0.144637 O\n0.894033 0.257155 0.855363 O\n0.019826 0.072379 0.250201 O\n0.980174 0.572379 0.749799 O\n0.019826 0.572379 0.249799 O\n0.980174 0.072379 0.750201 O\n",
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{
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"created_at": "2022-09-04T14:45:56.712137Z",
"structure_string": "Co4 Cu3 O12\n1.0\n-2.990353 5.093707 -2.116469\n2.917648 5.025646 2.053524\n5.873441 -0.029161 -2.035947\nCo Cu O\n4 3 12\ndirect\n0.000023 0.499938 0.000020 Co\n0.000033 0.999962 0.499956 Co\n0.499983 0.500166 0.499944 Co\n0.500015 0.999979 0.000128 Co\n0.500066 0.000386 0.500234 Cu\n0.999780 0.499844 0.499628 Cu\n0.499766 0.499820 0.999955 Cu\n0.182788 0.132970 0.687316 O\n0.817387 0.866674 0.312794 O\n0.181995 0.506675 0.319201 O\n0.324074 0.179051 0.134440 O\n0.861527 0.304567 0.193587 O\n0.502352 0.312576 0.820801 O\n0.673308 0.190506 0.513172 O\n0.138143 0.695576 0.806145 O\n0.818012 0.493371 0.680700 O\n0.676299 0.820827 0.866161 O\n0.497424 0.687320 0.178816 O\n0.327023 0.809790 0.487002 O\n",
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{
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"structure_string": "Na6 Zr4 Si4 P2 O24\n1.0\n9.192048 0.000000 0.000000\n4.576811 7.983024 0.000000\n4.587070 2.609518 7.717289\nNa Zr Si P O\n6 4 4 2 24\ndirect\n0.243406 0.891811 0.256449 Na\n0.879769 0.621556 0.250062 Na\n0.633773 0.241676 0.227379 Na\n0.474506 0.516466 0.511649 Na\n0.205080 0.823905 0.928972 Na\n0.756656 0.109074 0.773915 Na\n0.857738 0.849174 0.440551 Zr\n0.653632 0.645594 0.053394 Zr\n0.343834 0.355505 0.943964 Zr\n0.147616 0.149324 0.558089 Zr\n0.535798 0.961804 0.246323 Si\n0.255221 0.535043 0.254322 Si\n0.953396 0.250519 0.260537 Si\n0.051462 0.747510 0.743510 Si\n0.747248 0.457213 0.745044 P\n0.461134 0.041398 0.749523 P\n0.482089 0.880958 0.917619 O\n0.876175 0.713525 0.914537 O\n0.707404 0.924530 0.287441 O\n0.701698 0.493342 0.911638 O\n0.563937 0.780611 0.225297 O\n0.347311 0.999276 0.403896 O\n0.079560 0.715426 0.270100 O\n0.424887 0.570705 0.229219 O\n0.778935 0.425522 0.225215 O\n0.018161 0.786046 0.570090 O\n0.063411 0.924240 0.735918 O\n0.782765 0.617425 0.582745 O\n0.241089 0.356381 0.416029 O\n0.921253 0.079426 0.284147 O\n0.971202 0.238631 0.431920 O\n0.233105 0.578190 0.761225 O\n0.589518 0.427378 0.755851 O\n0.911141 0.287609 0.733047 O\n0.627286 0.000493 0.592850 O\n0.451923 0.206959 0.763451 O\n0.275839 0.513808 0.079188 O\n0.293431 0.066477 0.728752 O\n0.137735 0.265440 0.098141 O\n0.523175 0.134028 0.069901 O\n",
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{
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"structure_string": "Sr2 Nd1 Sm1 Mn4 O12\n1.0\n3.880438 3.914267 0.000000\n-3.880438 3.914267 0.000000\n0.000000 0.085078 7.797063\nSr Nd Sm Mn O\n2 1 1 4 12\ndirect\n0.749357 0.749357 0.999782 Sr\n0.249735 0.249735 0.499669 Sr\n0.756194 0.756194 0.507152 Nd\n0.259646 0.259646 0.007807 Sm\n0.250553 0.750867 0.751420 Mn\n0.750553 0.250397 0.249597 Mn\n0.250397 0.750553 0.249597 Mn\n0.750867 0.250553 0.751420 Mn\n0.459753 0.039096 0.238234 O\n0.960930 0.538775 0.741027 O\n0.279574 0.696753 0.999699 O\n0.778958 0.202258 0.499749 O\n0.696753 0.279574 0.999699 O\n0.202258 0.778958 0.499749 O\n0.538775 0.960930 0.741027 O\n0.039096 0.459753 0.238234 O\n0.971313 0.971313 0.220203 O\n0.470916 0.470916 0.721677 O\n0.043251 0.043251 0.794172 O\n0.541123 0.541123 0.290085 O\n",
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"elements": [
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],
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"formula_full": "Sr2 Nd1 Sm1 Mn4 O12",
"formula_reduced": "Sr2NdSmMn4O12",
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"updated_at": "2021-11-28T01:37:08.546000Z",
"spacegroup": 8
},
{
"id": "mp-1233829",
"created_at": "2022-09-04T14:45:55.987376Z",
"structure_string": "Mg1 V1 Fe1 P4 O14\n1.0\n5.016742 -0.009695 0.028855\n-0.027856 8.353117 -0.050243\n-2.294922 -0.016204 6.454628\nMg V Fe P O\n1 1 1 4 14\ndirect\n0.383042 0.389492 0.183011 Mg\n0.202018 0.512538 0.712147 V\n0.787645 0.990650 0.276783 Fe\n0.372341 0.189147 0.501495 P\n0.216321 0.779635 0.082955 P\n0.767458 0.278824 0.921022 P\n0.610782 0.681162 0.489304 P\n0.036558 0.360127 0.907097 O\n0.105579 0.679485 0.888603 O\n0.152671 0.064692 0.497949 O\n0.266917 0.364073 0.480830 O\n0.434058 0.668677 0.632148 O\n0.547743 0.404193 0.940281 O\n0.624471 0.173059 0.719391 O\n0.398726 0.638303 0.251529 O\n0.425691 0.909575 0.077716 O\n0.519559 0.176784 0.335342 O\n0.724878 0.848671 0.489172 O\n0.821282 0.542889 0.508825 O\n0.851430 0.167694 0.102611 O\n0.986992 0.830234 0.168307 O\n",
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"elements": [
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],
"chemical_system": "Fe-Mg-O-P-V",
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"density_atomic": 0.07748214284870893,
"volume": 271.0301913178169,
"volume_molar": 7.7722950586934445,
"formula_full": "Mg1 V1 Fe1 P4 O14",
"formula_reduced": "MgVFe(P2O7)2",
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},
{
"id": "mp-12236",
"created_at": "2022-09-04T14:45:55.991503Z",
"structure_string": "Er12 Ga20 O48\n1.0\n-6.175884 6.175884 6.175884\n6.175884 -6.175884 6.175884\n6.175884 6.175884 -6.175884\nEr Ga O\n12 20 48\ndirect\n0.875000 0.625000 0.250000 Er\n0.625000 0.250000 0.875000 Er\n0.875000 0.750000 0.625000 Er\n0.750000 0.625000 0.875000 Er\n0.250000 0.875000 0.625000 Er\n0.625000 0.875000 0.750000 Er\n0.125000 0.375000 0.750000 Er\n0.375000 0.750000 0.125000 Er\n0.125000 0.250000 0.375000 Er\n0.250000 0.375000 0.125000 Er\n0.750000 0.125000 0.375000 Er\n0.375000 0.125000 0.250000 Er\n0.125000 0.875000 0.250000 Ga\n0.875000 0.125000 0.750000 Ga\n0.250000 0.625000 0.375000 Ga\n0.375000 0.250000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.125000 0.750000 0.875000 Ga\n0.375000 0.625000 0.750000 Ga\n0.625000 0.750000 0.375000 Ga\n0.875000 0.250000 0.125000 Ga\n0.250000 0.125000 0.875000 Ga\n0.750000 0.375000 0.625000 Ga\n0.625000 0.375000 0.250000 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.469782 0.375557 0.292626 O\n0.322844 0.905775 0.030218 O\n0.594225 0.917069 0.124443 O\n0.582931 0.177156 0.207374 O\n0.124443 0.030218 0.207374 O\n0.177156 0.207374 0.582931 O\n0.177156 0.469782 0.594225 O\n0.207374 0.582931 0.177156 O\n0.375557 0.582931 0.905775 O\n0.917069 0.292626 0.322844 O\n0.292626 0.322844 0.917069 O\n0.207374 0.124443 0.030218 O\n0.469782 0.594225 0.177156 O\n0.905775 0.375557 0.582931 O\n0.030218 0.207374 0.124443 O\n0.594225 0.177156 0.469782 O\n0.582931 0.905775 0.375557 O\n0.030218 0.322844 0.905775 O\n0.917069 0.124443 0.594225 O\n0.624443 0.417069 0.094225 O\n0.124443 0.594225 0.917069 O\n0.292626 0.469782 0.375557 O\n0.905775 0.030218 0.322844 O\n0.322844 0.917069 0.292626 O\n0.530218 0.624443 0.707374 O\n0.677156 0.094225 0.969782 O\n0.405775 0.082931 0.875557 O\n0.417069 0.822844 0.792626 O\n0.875557 0.969782 0.792626 O\n0.822844 0.792626 0.417069 O\n0.822844 0.530218 0.405775 O\n0.792626 0.417069 0.822844 O\n0.677156 0.082931 0.707374 O\n0.094225 0.969782 0.677156 O\n0.707374 0.530218 0.624443 O\n0.624443 0.707374 0.530218 O\n0.875557 0.405775 0.082931 O\n0.082931 0.875557 0.405775 O\n0.969782 0.677156 0.094225 O\n0.417069 0.094225 0.624443 O\n0.405775 0.822844 0.530218 O\n0.969782 0.792626 0.875557 O\n0.094225 0.624443 0.417069 O\n0.530218 0.405775 0.822844 O\n0.792626 0.875557 0.969782 O\n0.707374 0.677156 0.082931 O\n0.082931 0.707374 0.677156 O\n0.375557 0.292626 0.469782 O\n",
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],
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"density": 7.348179842273129,
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"volume": 942.2309850786528,
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"formula_full": "Er12 Ga20 O48",
"formula_reduced": "Er3Ga5O12",
"formula_anonymous": "A3B5C12",
"energy": -591.56486115,
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"updated_at": "2021-11-28T01:37:09.743000Z",
"spacegroup": 230
}
]
}