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{
"id": "mp-21471",
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{
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"formula_full": "Rb6 B2 P4",
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{
"id": "mp-10910",
"created_at": "2022-09-04T14:44:12.369938Z",
"structure_string": "Al4 Ru2\n1.0\n0.000000 4.029420 4.420188\n2.370067 0.000000 4.420188\n2.370067 4.029420 0.000000\nAl Ru\n4 2\ndirect\n0.579071 0.920929 0.579071 Al\n0.920929 0.579071 0.920929 Al\n0.670929 0.329071 0.670929 Al\n0.329071 0.670929 0.329071 Al\n0.250000 0.250000 0.250000 Ru\n0.000000 0.000000 0.000000 Ru\n",
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"elements": [
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"formula_full": "Al4 Ru2",
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"updated_at": "2021-11-28T01:36:30.332000Z",
"spacegroup": 70
},
{
"id": "mp-1201322",
"created_at": "2022-09-04T14:44:12.373044Z",
"structure_string": "Ce2 Te1 Mo6 H36 O42\n1.0\n9.380602 0.000000 0.000000\n-3.047224 9.996927 0.000000\n-3.419436 -3.552223 9.793502\nCe Te Mo H O\n2 1 6 36 42\ndirect\n0.026608 0.264381 0.742540 Ce\n0.973392 0.735619 0.257460 Ce\n0.500000 0.500000 0.500000 Te\n0.381768 0.604859 0.744819 Mo\n0.618232 0.395141 0.255181 Mo\n0.450851 0.308444 0.696796 Mo\n0.549149 0.691556 0.303204 Mo\n0.579529 0.204331 0.456107 Mo\n0.420471 0.795669 0.543893 Mo\n0.004711 0.567595 0.808883 H\n0.995289 0.432405 0.191117 H\n0.821550 0.457479 0.723506 H\n0.178450 0.542521 0.276494 H\n0.166251 0.507239 0.017781 H\n0.833749 0.492761 0.982219 H\n0.294484 0.437879 0.054071 H\n0.705516 0.562121 0.945929 H\n0.873734 0.203672 0.959574 H\n0.126266 0.796328 0.040426 H\n0.735417 0.171037 0.817930 H\n0.264583 0.828963 0.182070 H\n0.169595 0.153080 0.989783 H\n0.830405 0.846920 0.010217 H\n0.218359 0.092224 0.867418 H\n0.781641 0.907776 0.132582 H\n0.797716 0.947217 0.558934 H\n0.202284 0.052783 0.441066 H\n0.971773 0.939557 0.590221 H\n0.028227 0.060443 0.409779 H\n0.912857 0.272559 0.436238 H\n0.087143 0.727441 0.563762 H\n0.103771 0.309644 0.490110 H\n0.896228 0.690356 0.509890 H\n0.988509 0.204612 0.154337 H\n0.011491 0.795388 0.845663 H\n0.803726 0.176209 0.132452 H\n0.196274 0.823791 0.867548 H\n0.254616 0.214275 0.233638 H\n0.745384 0.785725 0.766362 H\n0.122918 0.056455 0.165044 H\n0.877082 0.943545 0.834956 H\n0.602179 0.009687 0.207591 H\n0.397821 0.990313 0.792409 H\n0.564373 0.922517 0.057521 H\n0.435627 0.077483 0.942479 H\n0.327679 0.415199 0.553847 O\n0.672321 0.584801 0.446153 O\n0.558060 0.675080 0.651128 O\n0.441940 0.324920 0.348872 O\n0.518100 0.502006 0.815236 O\n0.481900 0.497994 0.184764 O\n0.474655 0.755099 0.890662 O\n0.525345 0.244901 0.109338 O\n0.274600 0.678553 0.607007 O\n0.725400 0.321447 0.392993 O\n0.203028 0.489682 0.748547 O\n0.796972 0.510318 0.251453 O\n0.626488 0.418836 0.615107 O\n0.373512 0.581164 0.384893 O\n0.405890 0.166318 0.522921 O\n0.594110 0.833682 0.477079 O\n0.259434 0.229798 0.704069 O\n0.740566 0.770202 0.295931 O\n0.590693 0.264341 0.808468 O\n0.409307 0.735659 0.191532 O\n0.491328 0.049309 0.315106 O\n0.508672 0.950691 0.684894 O\n0.737575 0.186174 0.582986 O\n0.262425 0.813826 0.417014 O\n0.931415 0.467274 0.784161 O\n0.068585 0.532726 0.215839 O\n0.183737 0.420480 0.987999 O\n0.816263 0.579520 0.012001 O\n0.847421 0.176026 0.859102 O\n0.152579 0.823974 0.140898 O\n0.151079 0.142078 0.893355 O\n0.848921 0.857922 0.106645 O\n0.916557 0.002682 0.611543 O\n0.083443 0.997318 0.388457 O\n0.999672 0.243429 0.483355 O\n0.000328 0.756571 0.516645 O\n0.899450 0.240366 0.125938 O\n0.100550 0.759634 0.874062 O\n0.148497 0.150369 0.155256 O\n0.851503 0.849631 0.844744 O\n0.651924 0.997337 0.140593 O\n0.348076 0.002663 0.859407 O\n",
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"volume": 918.4071312157506,
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"formula_full": "Ce2 Te1 Mo6 H36 O42",
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{
"id": "mp-1103995",
"created_at": "2022-09-04T14:44:12.379215Z",
"structure_string": "Sr3 Fe2 O4 F4\n1.0\n-1.983744 1.983744 11.309042\n1.983744 -1.983744 11.309042\n1.983744 1.983744 -11.309042\nSr Fe O F\n3 2 4 4\ndirect\n0.500000 0.500000 0.000000 Sr\n0.671945 0.671945 0.000000 Sr\n0.328055 0.328055 0.000000 Sr\n0.908781 0.908781 0.000000 Fe\n0.091219 0.091219 0.000000 Fe\n0.908147 0.408147 0.500000 O\n0.591853 0.091853 0.500000 O\n0.086919 0.586919 0.500000 O\n0.413081 0.913081 0.500000 O\n0.000000 0.000000 0.000000 F\n0.820051 0.820051 0.000000 F\n0.179949 0.179949 0.000000 F\n0.250000 0.750000 0.500000 F\n",
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{
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"created_at": "2022-09-04T14:44:19.082530Z",
"structure_string": "P20 N20 F40\n1.0\n15.561261 0.000000 0.000000\n0.000000 5.096917 0.000000\n0.000000 2.344042 16.095089\nP N F\n20 20 40\ndirect\n0.337168 0.184988 0.008721 P\n0.662832 0.815012 0.991279 P\n0.653361 0.991578 0.472240 P\n0.837168 0.815012 0.491279 P\n0.608556 0.666894 0.630020 P\n0.846639 0.991578 0.972240 P\n0.391444 0.333106 0.369980 P\n0.590829 0.692403 0.157888 P\n0.257099 0.589190 0.778261 P\n0.153361 0.008422 0.027760 P\n0.742901 0.410810 0.221739 P\n0.162832 0.184988 0.508721 P\n0.409171 0.307597 0.842112 P\n0.891444 0.666894 0.130020 P\n0.108556 0.333106 0.869980 P\n0.242901 0.589190 0.278261 P\n0.909171 0.692403 0.657888 P\n0.757099 0.410810 0.721739 P\n0.090829 0.307597 0.342112 P\n0.346639 0.008422 0.527760 P\n0.695646 0.518191 0.648819 N\n0.129892 0.139411 0.421200 N\n0.249397 0.071013 0.041265 N\n0.146085 0.510332 0.282766 N\n0.749397 0.928987 0.458735 N\n0.629892 0.860589 0.078800 N\n0.804354 0.518191 0.148819 N\n0.400050 0.129892 0.450500 N\n0.900050 0.870108 0.049500 N\n0.304354 0.481809 0.351181 N\n0.750603 0.928987 0.958735 N\n0.195646 0.481809 0.851181 N\n0.870108 0.860589 0.578800 N\n0.599950 0.870108 0.549500 N\n0.353915 0.510332 0.782766 N\n0.370108 0.139411 0.921200 N\n0.646085 0.489668 0.217234 N\n0.099950 0.129892 0.950500 N\n0.853915 0.489668 0.717234 N\n0.250603 0.071013 0.541265 N\n0.657088 0.513600 0.981292 F\n0.033883 0.537973 0.869294 F\n0.142446 0.700333 0.036740 F\n0.857554 0.299667 0.963260 F\n0.008141 0.458560 0.363711 F\n0.549657 0.891338 0.210373 F\n0.094553 0.072379 0.574980 F\n0.508141 0.541440 0.136289 F\n0.357554 0.700333 0.536740 F\n0.342912 0.486400 0.018708 F\n0.405447 0.072379 0.074980 F\n0.603584 0.941361 0.392820 F\n0.049657 0.108662 0.289627 F\n0.950343 0.891338 0.710373 F\n0.420033 0.194707 0.294683 F\n0.905447 0.927621 0.425020 F\n0.491859 0.458560 0.863711 F\n0.720177 0.462954 0.807374 F\n0.579967 0.805293 0.705317 F\n0.220177 0.537046 0.692626 F\n0.966117 0.462027 0.130706 F\n0.450343 0.108662 0.789627 F\n0.779823 0.462954 0.307374 F\n0.642446 0.299667 0.463260 F\n0.396416 0.058639 0.607180 F\n0.896416 0.941361 0.892820 F\n0.533883 0.462027 0.630706 F\n0.079967 0.194707 0.794683 F\n0.466117 0.537973 0.369294 F\n0.246831 0.899510 0.264389 F\n0.753169 0.100490 0.735611 F\n0.594553 0.927621 0.925020 F\n0.991859 0.541440 0.636289 F\n0.279823 0.537046 0.192626 F\n0.253169 0.899510 0.764389 F\n0.157088 0.486400 0.518708 F\n0.920033 0.805293 0.205317 F\n0.842912 0.513600 0.481292 F\n0.746831 0.100490 0.235611 F\n0.103584 0.058639 0.107180 F\n",
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{
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"energy_uncorrected": -57.72140107,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029716,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.243000Z",
"spacegroup": 148
}
]
}