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{
"id": "mp-1215162",
"created_at": "2022-09-04T14:45:38.495913Z",
"structure_string": "Al119 Cr16 Fe13\n1.0\n0.000000 -12.205002 0.000000\n0.042933 -0.000000 12.539044\n-14.961305 6.102501 -6.321495\nAl Cr Fe\n119 16 13\ndirect\n0.940602 0.453269 0.881203 Al\n0.292848 0.541100 0.215940 Al\n0.923092 0.541100 0.215940 Al\n0.939268 0.680007 0.878536 Al\n0.590417 0.594703 0.180834 Al\n0.292819 0.724790 0.585638 Al\n0.380662 0.012458 0.389604 Al\n0.008943 0.012458 0.389604 Al\n0.800218 0.249229 0.850381 Al\n0.050163 0.249229 0.850381 Al\n0.689376 0.629601 0.764653 Al\n0.075277 0.629601 0.764653 Al\n0.505631 0.025711 0.011261 Al\n0.527788 0.841531 0.622338 Al\n0.094550 0.841531 0.622338 Al\n0.731219 0.360589 0.462439 Al\n0.295693 0.926407 0.207380 Al\n0.911687 0.926407 0.207380 Al\n0.499634 0.442899 0.644477 Al\n0.144844 0.442899 0.644477 Al\n0.558286 0.693657 0.884251 Al\n0.325965 0.693657 0.884251 Al\n0.997478 0.247955 0.994956 Al\n0.793044 0.101173 0.942693 Al\n0.149649 0.101173 0.942693 Al\n0.536458 0.594601 0.325382 Al\n0.788924 0.594601 0.325382 Al\n0.549494 0.985548 0.322458 Al\n0.772963 0.985548 0.322458 Al\n0.664919 0.301619 0.960060 Al\n0.295142 0.301619 0.960060 Al\n0.494605 0.001825 0.554599 Al\n0.059994 0.001825 0.554599 Al\n0.262716 0.770613 0.295131 Al\n0.032415 0.770613 0.295131 Al\n0.129391 0.459813 0.032033 Al\n0.902641 0.459813 0.032033 Al\n0.774944 0.595582 0.939210 Al\n0.164265 0.595582 0.939210 Al\n0.724200 0.754083 0.448400 Al\n0.370963 0.910852 0.741926 Al\n0.815378 0.858175 0.854255 Al\n0.038877 0.858175 0.854255 Al\n0.082330 0.209412 0.164660 Al\n0.459103 0.384832 0.144956 Al\n0.685854 0.384832 0.144956 Al\n0.555437 0.072028 0.881833 Al\n0.326395 0.072028 0.881833 Al\n0.082899 0.818582 0.165799 Al\n0.505760 0.634823 0.011519 Al\n0.693537 0.404990 0.772135 Al\n0.078598 0.404990 0.772135 Al\n0.861438 0.883780 0.722876 Al\n0.677926 0.920061 0.970422 Al\n0.292495 0.920061 0.970422 Al\n0.217180 0.931706 0.434360 Al\n0.682811 0.546625 0.590078 Al\n0.907267 0.546625 0.590078 Al\n0.510615 0.444948 0.407961 Al\n0.897346 0.444948 0.407961 Al\n0.374970 0.491603 0.749940 Al\n0.578700 0.828389 0.786726 Al\n0.208026 0.828389 0.786726 Al\n0.237153 0.063084 0.112161 Al\n0.875007 0.063084 0.112161 Al\n0.425343 0.250208 0.237364 Al\n0.812021 0.250208 0.237364 Al\n0.480664 0.085289 0.725078 Al\n0.244413 0.085289 0.725078 Al\n0.082469 0.610161 0.164938 Al\n0.333649 0.551577 0.444896 Al\n0.111247 0.551577 0.444896 Al\n0.649324 0.166744 0.298647 Al\n0.437952 0.742977 0.233321 Al\n0.795370 0.742977 0.233321 Al\n0.126996 0.825412 0.027211 Al\n0.900215 0.825412 0.027211 Al\n0.679462 0.307108 0.589380 Al\n0.909919 0.307108 0.589380 Al\n0.465311 0.209744 0.554563 Al\n0.089252 0.209744 0.554563 Al\n0.349269 0.352635 0.468741 Al\n0.119472 0.352635 0.468741 Al\n0.350916 0.781575 0.064461 Al\n0.713545 0.781575 0.064461 Al\n0.511419 0.220500 0.409130 Al\n0.897711 0.220500 0.409130 Al\n0.647889 0.393084 0.295778 Al\n0.727661 0.959999 0.455323 Al\n0.505831 0.234433 0.011662 Al\n0.295608 0.114407 0.591217 Al\n0.862320 0.090428 0.724641 Al\n0.369091 0.692353 0.738181 Al\n0.857669 0.488702 0.715339 Al\n0.236510 0.302128 0.107239 Al\n0.870730 0.302128 0.107239 Al\n0.258842 0.385779 0.286441 Al\n0.027599 0.385779 0.286441 Al\n0.263727 0.157698 0.294343 Al\n0.030616 0.157698 0.294343 Al\n0.461507 0.019332 0.149362 Al\n0.687856 0.019332 0.149362 Al\n0.560354 0.456028 0.889049 Al\n0.328695 0.456028 0.889049 Al\n0.494452 0.630067 0.613130 Al\n0.118678 0.630067 0.613130 Al\n0.588135 0.841579 0.176269 Al\n0.000082 0.000303 0.000164 Al\n0.521624 0.828936 0.417099 Al\n0.895475 0.828936 0.417099 Al\n0.345285 0.759199 0.453359 Al\n0.108074 0.759199 0.453359 Al\n0.693519 0.014696 0.759074 Al\n0.065555 0.014696 0.759074 Al\n0.218455 0.149924 0.436911 Al\n0.478027 0.291340 0.728604 Al\n0.250576 0.291340 0.728604 Al\n0.351514 0.541122 0.068794 Al\n0.717280 0.541122 0.068794 Al\n0.292748 0.524687 0.585496 Cr\n0.569996 0.675079 0.498502 Cr\n0.928505 0.675079 0.498502 Cr\n0.654929 0.170138 0.678605 Cr\n0.023676 0.170138 0.678605 Cr\n0.581404 0.208446 0.162808 Cr\n0.724811 0.550698 0.449622 Cr\n0.863993 0.297756 0.727987 Cr\n0.075990 0.399544 0.151981 Cr\n0.792547 0.716237 0.585094 Cr\n0.795675 0.135737 0.591350 Cr\n0.701446 0.920290 0.588565 Cr\n0.887118 0.920290 0.588565 Cr\n0.724670 0.158815 0.449340 Cr\n0.511207 0.444602 0.022414 Cr\n0.006926 0.636103 0.013852 Cr\n0.349116 0.148433 0.051970 Fe\n0.702854 0.148433 0.051970 Fe\n0.158538 0.586806 0.317076 Fe\n0.296295 0.306026 0.592590 Fe\n0.429926 0.254205 0.859852 Fe\n0.512900 0.832447 0.025800 Fe\n0.651376 0.787011 0.302752 Fe\n0.238389 0.695147 0.123470 Fe\n0.885080 0.695147 0.123470 Fe\n0.076506 0.012748 0.153011 Fe\n0.936165 0.053630 0.872331 Fe\n0.865771 0.686877 0.731543 Fe\n0.294076 0.920297 0.588151 Fe\n",
"nsites": 148,
"nelements": 3,
"elements": [
"Al",
"Cr",
"Fe"
],
"chemical_system": "Al-Cr-Fe",
"density": 3.4634460588321674,
"density_atomic": 0.06473195214646851,
"volume": 2286.351563523397,
"volume_molar": 9.303196582691877,
"formula_full": "Al119 Cr16 Fe13",
"formula_reduced": "Al119Cr16Fe13",
"formula_anonymous": "A13B16C119",
"energy": -724.67292554,
"energy_per_atom": -4.896438686081082,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -724.67292554,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9302916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.334000Z",
"spacegroup": 8
},
{
"id": "mp-1247599",
"created_at": "2022-09-04T14:45:39.813826Z",
"structure_string": "Sr12 Ca20 Mn32 O84\n1.0\n11.122921 -0.038086 -0.115575\n-0.049592 15.645928 -0.026791\n-0.112996 -0.017500 11.048949\nSr Ca Mn O\n12 20 32 84\ndirect\n0.998260 0.114202 0.501006 Sr\n0.998000 0.114777 0.000929 Sr\n0.002628 0.623260 0.505554 Sr\n0.508314 0.385993 0.989503 Sr\n0.503262 0.381244 0.509566 Sr\n0.512856 0.865006 0.992123 Sr\n0.235202 0.384918 0.245196 Sr\n0.241545 0.394042 0.763919 Sr\n0.237484 0.880758 0.260702 Sr\n0.232358 0.116367 0.246274 Sr\n0.228410 0.113300 0.750378 Sr\n0.238477 0.623377 0.262684 Sr\n0.012174 0.619123 0.988026 Ca\n0.543861 0.126234 0.480123 Ca\n0.544070 0.129299 0.987085 Ca\n0.529046 0.630755 0.511759 Ca\n0.533929 0.622677 0.974166 Ca\n0.491434 0.866222 0.512319 Ca\n0.963404 0.386686 0.000849 Ca\n0.960166 0.387196 0.498926 Ca\n0.960727 0.881280 0.998772 Ca\n0.968633 0.871757 0.510636 Ca\n0.215409 0.870690 0.733389 Ca\n0.771724 0.381745 0.256519 Ca\n0.749073 0.390197 0.753956 Ca\n0.773018 0.873014 0.258387 Ca\n0.743317 0.865457 0.752768 Ca\n0.272340 0.626478 0.739004 Ca\n0.779006 0.117911 0.250583 Ca\n0.778306 0.119555 0.751784 Ca\n0.775579 0.620167 0.248443 Ca\n0.768619 0.622983 0.755290 Ca\n0.995132 0.994605 0.253905 Mn\n0.990828 0.991371 0.752244 Mn\n0.999807 0.500915 0.246997 Mn\n0.997953 0.500840 0.752227 Mn\n0.513201 0.986535 0.235074 Mn\n0.508793 0.990114 0.732605 Mn\n0.509241 0.491199 0.240991 Mn\n0.500376 0.504193 0.747066 Mn\n0.243675 0.994062 0.012865 Mn\n0.242319 0.997607 0.515761 Mn\n0.252549 0.511464 0.004408 Mn\n0.237243 0.495790 0.511367 Mn\n0.745402 0.001194 0.996374 Mn\n0.743592 0.997299 0.496601 Mn\n0.752167 0.504238 0.999630 Mn\n0.744004 0.503849 0.501800 Mn\n0.266520 0.240047 0.962717 Mn\n0.266813 0.244135 0.464355 Mn\n0.258098 0.751355 0.968821 Mn\n0.248721 0.750406 0.502244 Mn\n0.755029 0.249856 0.004018 Mn\n0.753920 0.249064 0.505549 Mn\n0.756147 0.746787 -0.000058 Mn\n0.749518 0.747332 0.504829 Mn\n0.989732 0.252380 0.259941 Mn\n0.988586 0.256669 0.761971 Mn\n0.992671 0.749970 0.261696 Mn\n0.995798 0.749098 0.749437 Mn\n0.523837 0.255500 0.257513 Mn\n0.523085 0.252554 0.754978 Mn\n0.523195 0.752928 0.267324 Mn\n0.503845 0.747689 0.747759 Mn\n0.098614 0.770532 0.607829 O\n0.589107 0.254576 0.100822 O\n0.588898 0.246665 0.598597 O\n0.598323 0.749804 0.113386 O\n0.601398 0.761243 0.603543 O\n0.406114 0.202708 0.354438 O\n0.405766 0.207412 0.861928 O\n0.403945 0.713757 0.370352 O\n0.409097 0.730648 0.897526 O\n0.897426 0.243786 0.412022 O\n0.898759 0.242515 0.913459 O\n0.884196 0.737218 0.399829 O\n0.899086 0.734655 0.901802 O\n0.149644 0.248231 0.323500 O\n0.150713 0.250184 0.831167 O\n0.146357 0.747854 0.348578 O\n0.145057 0.737721 0.842696 O\n0.656507 0.219993 0.352201 O\n0.657414 0.221897 0.856298 O\n0.652894 0.715264 0.359058 O\n0.650406 0.729871 0.856127 O\n0.354843 0.763172 0.647670 O\n0.854623 0.271312 0.147544 O\n0.854855 0.277365 0.648506 O\n0.866744 0.771533 0.138483 O\n0.852070 0.769424 0.644706 O\n0.364788 0.513262 0.155073 O\n0.363266 0.495597 0.632744 O\n0.362715 0.004483 0.154789 O\n0.351814 0.993229 0.663567 O\n0.860585 0.484829 0.138183 O\n0.859231 0.482574 0.638696 O\n0.855290 0.982253 0.138069 O\n0.846420 0.977202 0.639081 O\n0.144060 0.007244 0.369989 O\n0.147188 0.996099 0.867736 O\n0.139224 0.504646 0.362370 O\n0.145500 0.524010 0.859157 O\n0.631937 0.025567 0.346724 O\n0.624178 0.029818 0.847729 O\n0.613128 0.523942 0.370184 O\n0.641642 0.516527 0.859101 O\n0.390608 0.515921 0.892313 O\n0.879194 0.009959 0.384562 O\n0.880172 0.010773 0.886394 O\n0.874722 0.512190 0.382111 O\n0.889221 0.513886 0.893169 O\n0.111897 0.484185 0.104139 O\n0.098679 0.476753 0.616502 O\n0.101565 0.979294 0.121489 O\n0.097468 0.978837 0.619994 O\n0.615550 0.499351 0.108508 O\n0.612616 0.492017 0.617090 O\n0.600179 0.999327 0.089104 O\n0.589830 0.996146 0.581347 O\n0.993269 0.376706 0.277559 O\n0.001666 0.379750 0.791071 O\n0.993182 0.872603 0.288226 O\n0.996000 0.869513 0.789003 O\n0.471450 0.374698 0.278260 O\n0.494106 0.374078 0.760139 O\n0.481496 0.873994 0.290623 O\n0.519599 0.871873 0.772390 O\n0.493230 0.626864 0.721919 O\n0.994911 0.127699 0.228739 O\n0.994768 0.131090 0.730081 O\n0.999498 0.627903 0.218902 O\n0.983706 0.624355 0.726790 O\n0.239099 0.125906 0.016591 O\n0.243229 0.126291 0.527340 O\n0.227156 0.649207 0.043599 O\n0.237540 0.623426 0.521586 O\n0.754409 0.126068 0.036935 O\n0.754918 0.122788 0.536921 O\n0.752395 0.625990 0.033710 O\n0.748686 0.626363 0.542297 O\n0.273602 0.368917 0.489657 O\n0.282360 0.353795 0.006940 O\n0.281988 0.879180 0.481562 O\n0.278910 0.869594 0.005613 O\n0.739010 0.376236 0.468977 O\n0.745531 0.376353 0.970337 O\n0.737837 0.872648 0.465096 O\n0.744211 0.873730 0.969144 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.279576672186952,
"density_atomic": 0.07697906991648168,
"volume": 1922.6005219415144,
"volume_molar": 7.823088492149507,
"formula_full": "Sr12 Ca20 Mn32 O84",
"formula_reduced": "Sr3Ca5Mn8O21",
"formula_anonymous": "A3B5C8D21",
"energy": -1139.2676937800002,
"energy_per_atom": -7.697754687702703,
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"is_stable": null,
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"energy_uncorrected": -1028.18369378,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:01.552000Z",
"spacegroup": 1
},
{
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{
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{
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{
"id": "mp-1247570",
"created_at": "2022-09-04T14:46:06.327389Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O84\n1.0\n11.101411 -0.049670 -0.112334\n-0.067697 15.635276 -0.034148\n-0.109354 -0.022672 11.088522\nSr Ca Ti Mn O\n4 28 8 24 84\ndirect\n0.979106 0.120867 0.529038 Sr\n0.510441 0.385106 0.988317 Sr\n0.241199 0.387827 0.225311 Sr\n0.228908 0.124142 0.218700 Sr\n0.979330 0.115925 0.015651 Ca\n0.993593 0.622549 0.510872 Ca\n0.014716 0.619380 0.003029 Ca\n0.536561 0.117008 0.480475 Ca\n0.540759 0.119497 0.985725 Ca\n0.533487 0.629471 0.512451 Ca\n0.533156 0.623682 0.971762 Ca\n0.495500 0.380673 0.523409 Ca\n0.521677 0.854336 0.976577 Ca\n0.498902 0.861085 0.496380 Ca\n0.968090 0.394702 0.006355 Ca\n0.954556 0.388537 0.508695 Ca\n0.956601 0.870416 0.994791 Ca\n0.965156 0.865245 0.511607 Ca\n0.239237 0.406651 0.754976 Ca\n0.236594 0.879276 0.276874 Ca\n0.228798 0.856213 0.732214 Ca\n0.761297 0.394647 0.257319 Ca\n0.733716 0.388219 0.761684 Ca\n0.743911 0.858296 0.247324 Ca\n0.721591 0.864842 0.738571 Ca\n0.227659 0.113816 0.735122 Ca\n0.234093 0.621723 0.266583 Ca\n0.268094 0.627397 0.735335 Ca\n0.761165 0.114202 0.242754 Ca\n0.769548 0.126502 0.755395 Ca\n0.780502 0.622493 0.260264 Ca\n0.772854 0.624507 0.758534 Ca\n0.987479 0.992674 0.258750 Ti\n0.988791 0.990924 0.759624 Ti\n0.248788 0.979738 0.013289 Ti\n0.239990 0.997557 0.512684 Ti\n0.264383 0.239268 0.931936 Ti\n0.255983 0.244597 0.447757 Ti\n0.972574 0.253211 0.273505 Ti\n0.998033 0.260324 0.784741 Ti\n0.005453 0.501207 0.251894 Mn\n0.998097 0.501993 0.756410 Mn\n0.499811 0.986873 0.215798 Mn\n0.501310 0.996364 0.722212 Mn\n0.508775 0.492404 0.247196 Mn\n0.497281 0.503232 0.748623 Mn\n0.255079 0.521558 0.004104 Mn\n0.230623 0.495715 0.509588 Mn\n0.744478 0.994952 0.986681 Mn\n0.740973 0.994798 0.487699 Mn\n0.753425 0.505200 0.004986 Mn\n0.742545 0.501281 0.508495 Mn\n0.261256 0.748089 0.981756 Mn\n0.248949 0.742999 0.496063 Mn\n0.749881 0.250628 0.009367 Mn\n0.736910 0.248154 0.503314 Mn\n0.756406 0.744801 0.999124 Mn\n0.751999 0.746438 0.504297 Mn\n0.001719 0.751422 0.265004 Mn\n0.001442 0.747050 0.750094 Mn\n0.514170 0.258862 0.264111 Mn\n0.512908 0.248456 0.752297 Mn\n0.505019 0.752365 0.264022 Mn\n0.500262 0.745396 0.745518 Mn\n0.105508 0.772023 0.597347 O\n0.562781 0.248017 0.104304 O\n0.577766 0.248851 0.586747 O\n0.592767 0.760450 0.117228 O\n0.606073 0.763629 0.601695 O\n0.388043 0.197844 0.367485 O\n0.393526 0.182885 0.859569 O\n0.397453 0.706470 0.380815 O\n0.407170 0.730236 0.891362 O\n0.902515 0.244894 0.417831 O\n0.932945 0.245395 0.930520 O\n0.892540 0.732097 0.407042 O\n0.904316 0.731321 0.898597 O\n0.152989 0.252490 0.315496 O\n0.179601 0.258614 0.788222 O\n0.162932 0.749846 0.337361 O\n0.150332 0.737312 0.844463 O\n0.645260 0.212175 0.344753 O\n0.661776 0.234175 0.856875 O\n0.652234 0.725917 0.355924 O\n0.644810 0.731547 0.855152 O\n0.351768 0.754206 0.637726 O\n0.840319 0.261989 0.167652 O\n0.878653 0.263351 0.666976 O\n0.875134 0.772575 0.143671 O\n0.853972 0.774206 0.646976 O\n0.366196 0.517216 0.157954 O\n0.354595 0.495113 0.630873 O\n0.372137 0.041189 0.095664 O\n0.369716 0.045231 0.605421 O\n0.866799 0.491204 0.146148 O\n0.853074 0.477252 0.648151 O\n0.863769 0.975938 0.152819 O\n0.864370 0.982549 0.654185 O\n0.176890 0.015066 0.359176 O\n0.212005 0.993563 0.854603 O\n0.152453 0.498297 0.352685 O\n0.153941 0.527076 0.857868 O\n0.623341 0.021641 0.336378 O\n0.629724 0.034598 0.835490 O\n0.622807 0.526744 0.367495 O\n0.642682 0.513279 0.862990 O\n0.394200 0.516828 0.896375 O\n0.894164 0.011331 0.393943 O\n0.902107 0.005006 0.903174 O\n0.881069 0.510501 0.397203 O\n0.893470 0.518621 0.898549 O\n0.114925 0.483105 0.098250 O\n0.095205 0.471132 0.617993 O\n0.115497 0.984945 0.110539 O\n0.114567 0.987253 0.615918 O\n0.621878 0.486698 0.119683 O\n0.605813 0.485370 0.613343 O\n0.602649 0.980137 0.075839 O\n0.600580 0.979683 0.578776 O\n0.993787 0.372184 0.271232 O\n0.016397 0.378487 0.803850 O\n0.018350 0.877528 0.293670 O\n0.019063 0.875876 0.789924 O\n0.463143 0.377571 0.302187 O\n0.484900 0.376005 0.762386 O\n0.449999 0.871468 0.279132 O\n0.495593 0.871742 0.768651 O\n0.494413 0.623789 0.718160 O\n0.993960 0.127633 0.230438 O\n0.012176 0.120921 0.757433 O\n0.007425 0.629624 0.228794 O\n0.986357 0.625125 0.715384 O\n0.177837 0.163645 0.014397 O\n0.193216 0.163875 0.542612 O\n0.219687 0.648073 0.065548 O\n0.214450 0.617167 0.517549 O\n0.756882 0.122566 0.031450 O\n0.747277 0.123674 0.540201 O\n0.742873 0.625936 0.042101 O\n0.750267 0.625289 0.546012 O\n0.276562 0.352427 0.508115 O\n0.293002 0.338595 0.010165 O\n0.288751 0.888906 0.489218 O\n0.298818 0.869725 0.032787 O\n0.736651 0.371903 0.470068 O\n0.754438 0.376616 0.977782 O\n0.751467 0.870825 0.458014 O\n0.748569 0.870576 0.956052 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.898501707868287,
"density_atomic": 0.07690562307133553,
"volume": 1924.4366548167654,
"volume_molar": 7.830559742574388,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O84",
"formula_reduced": "SrCa7Ti2Mn6O21",
"formula_anonymous": "AB2C6D7E21",
"energy": -1174.63792823,
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"formation_energy": null,
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"energy_uncorrected": -1076.89792823,
"band_gap": 0.0780999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 96.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.481000Z",
"spacegroup": 1
},
{
"id": "mp-649177",
"created_at": "2022-09-04T14:42:21.375058Z",
"structure_string": "Re4 Te20 O24 F100\n1.0\n18.682572 0.000000 0.000000\n0.000000 9.183991 0.000000\n0.000000 4.291239 13.647150\nRe Te O F\n4 20 24 100\ndirect\n0.537401 0.086949 0.309244 Re\n0.962599 0.086949 0.809244 Re\n0.462599 0.913051 0.690756 Re\n0.037401 0.913051 0.190756 Re\n0.115038 0.951512 0.421553 Te\n0.910443 0.649716 0.345056 Te\n0.340341 0.582371 0.742843 Te\n0.825978 0.821851 0.949653 Te\n0.410443 0.350284 0.154944 Te\n0.075489 0.755823 0.847909 Te\n0.174022 0.178149 0.050347 Te\n0.884962 0.048488 0.578447 Te\n0.159659 0.582371 0.242843 Te\n0.384962 0.951512 0.921553 Te\n0.924511 0.244177 0.152091 Te\n0.325978 0.178149 0.550347 Te\n0.674022 0.821851 0.449653 Te\n0.424511 0.755823 0.347909 Te\n0.659659 0.417629 0.257157 Te\n0.615038 0.048488 0.078447 Te\n0.089557 0.350284 0.654944 Te\n0.589557 0.649716 0.845056 Te\n0.840341 0.417629 0.757157 Te\n0.575489 0.244177 0.652091 Te\n0.079841 0.720041 0.198351 O\n0.974155 0.899533 0.106546 O\n0.107768 0.011140 0.095634 O\n0.025845 0.100467 0.893454 O\n0.107295 0.930554 0.293890 O\n0.994143 0.889068 0.804264 O\n0.579841 0.279959 0.301649 O\n0.525845 0.899533 0.606546 O\n0.474155 0.100467 0.393454 O\n0.892705 0.069446 0.706110 O\n0.005857 0.110932 0.195736 O\n0.523521 0.817925 0.801392 O\n0.476479 0.182075 0.198608 O\n0.607295 0.069446 0.206110 O\n0.976479 0.817925 0.301392 O\n0.892232 0.988860 0.904366 O\n0.420159 0.720041 0.698351 O\n0.392705 0.930554 0.793890 O\n0.494143 0.110932 0.695736 O\n0.023521 0.182075 0.698608 O\n0.505857 0.889068 0.304264 O\n0.607768 0.988860 0.404366 O\n0.392232 0.011140 0.595634 O\n0.920159 0.279959 0.801649 O\n0.581614 0.270536 0.776230 F\n0.817858 0.870444 0.066694 F\n0.750106 0.952338 0.897217 F\n0.833629 0.770003 0.833263 F\n0.671606 0.423888 0.385624 F\n0.262036 0.339967 0.503066 F\n0.682142 0.870444 0.566694 F\n0.724144 0.254618 0.282032 F\n0.850943 0.413467 0.628037 F\n0.764204 0.553936 0.717673 F\n0.597483 0.690953 0.501383 F\n0.861532 0.078199 0.190634 F\n0.167728 0.221745 0.700794 F\n0.138468 0.921801 0.809366 F\n0.224144 0.745382 0.217968 F\n0.070031 0.781593 0.973080 F\n0.013329 0.589193 0.887923 F\n0.652647 0.485598 0.889812 F\n0.275856 0.745382 0.717968 F\n0.347353 0.514402 0.110188 F\n0.832107 0.867441 0.624280 F\n0.486671 0.589193 0.387923 F\n0.250106 0.047662 0.602783 F\n0.171606 0.576112 0.114376 F\n0.166371 0.229997 0.166737 F\n0.415800 0.392109 0.275482 F\n0.403932 0.312121 0.034236 F\n0.918386 0.270536 0.276230 F\n0.513329 0.410807 0.612077 F\n0.595460 0.580137 0.232593 F\n0.847353 0.485598 0.389812 F\n0.096068 0.312121 0.534236 F\n0.167893 0.132559 0.375720 F\n0.775856 0.254618 0.782032 F\n0.328394 0.576112 0.614376 F\n0.063669 0.770219 0.476549 F\n0.666371 0.770003 0.333263 F\n0.969487 0.932545 0.596580 F\n0.378565 0.969644 0.048233 F\n0.121435 0.969644 0.548233 F\n0.846871 0.375980 0.110390 F\n0.317858 0.129556 0.433306 F\n0.332272 0.221745 0.200794 F\n0.903932 0.687879 0.465764 F\n0.361532 0.921801 0.309366 F\n0.649057 0.413467 0.128037 F\n0.737964 0.660033 0.496934 F\n0.878565 0.030356 0.451767 F\n0.404540 0.419863 0.767407 F\n0.402517 0.309047 0.498617 F\n0.084200 0.392109 0.775482 F\n0.081614 0.729464 0.723770 F\n0.570031 0.218407 0.526920 F\n0.488074 0.481313 0.110030 F\n0.149057 0.586533 0.371963 F\n0.095460 0.419863 0.267407 F\n0.621435 0.030356 0.951767 F\n0.929969 0.218407 0.026920 F\n0.152647 0.514402 0.610188 F\n0.350943 0.586533 0.871963 F\n0.469487 0.067455 0.903420 F\n0.735796 0.553936 0.217673 F\n0.749894 0.952338 0.397217 F\n0.249894 0.047662 0.102783 F\n0.986671 0.410807 0.112077 F\n0.332107 0.132559 0.875720 F\n0.667893 0.867441 0.124280 F\n0.429969 0.781593 0.473080 F\n0.298478 0.842504 0.943911 F\n0.097483 0.309047 0.998617 F\n0.030513 0.067455 0.403420 F\n0.798478 0.157496 0.556089 F\n0.902517 0.690953 0.001383 F\n0.333629 0.229997 0.666737 F\n0.530513 0.932545 0.096580 F\n0.563669 0.229781 0.023451 F\n0.596068 0.687879 0.965764 F\n0.346871 0.624020 0.389610 F\n0.418386 0.729464 0.223770 F\n0.011926 0.481313 0.610030 F\n0.667728 0.778255 0.799206 F\n0.264204 0.446064 0.782327 F\n0.915800 0.607891 0.224518 F\n0.511926 0.518687 0.889970 F\n0.701522 0.157496 0.056089 F\n0.832272 0.778255 0.299206 F\n0.584200 0.607891 0.724518 F\n0.153129 0.624020 0.889610 F\n0.237964 0.339967 0.003066 F\n0.904540 0.580137 0.732593 F\n0.638468 0.078199 0.690634 F\n0.653129 0.375980 0.610390 F\n0.436331 0.770219 0.976549 F\n0.762036 0.660033 0.996934 F\n0.201522 0.842504 0.443911 F\n0.235796 0.446064 0.282327 F\n0.988074 0.518687 0.389970 F\n0.828394 0.423888 0.885624 F\n0.936331 0.229781 0.523451 F\n0.182142 0.129556 0.933306 F\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Re",
"Te",
"O",
"F"
],
"chemical_system": "F-O-Re-Te",
"density": 3.957529029736134,
"density_atomic": 0.06320502919288377,
"volume": 2341.5858182478814,
"volume_molar": 9.52794553993819,
"formula_full": "Re4 Te20 O24 F100",
"formula_reduced": "ReTe5O6F25",
"formula_anonymous": "AB5C6D25",
"energy": -751.6262367100001,
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"updated_at": "2021-11-28T01:35:42.723000Z",
"spacegroup": 14
},
{
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}