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{
"id": "mp-1182535",
"created_at": "2022-09-04T14:39:49.224853Z",
"structure_string": "K20 Cr40 F124\n1.0\n7.743891 0.001010 0.948261\n3.872849 11.012880 0.478695\n0.015582 -0.029357 31.894036\nK Cr F\n20 40 124\ndirect\n0.243758 0.015732 0.496631 K\n0.258283 0.488446 0.995452 K\n0.838623 0.528513 0.794707 K\n0.564122 0.482036 0.393297 K\n0.149093 0.002163 0.699336 K\n0.367959 0.960747 0.299734 K\n0.654861 0.492200 0.193077 K\n0.034507 0.041137 0.886263 K\n0.158313 0.472963 0.204719 K\n0.847039 0.000714 0.300939 K\n0.076230 0.469379 0.378203 K\n0.342679 0.508056 0.806908 K\n0.920782 0.532798 0.621774 K\n0.629149 0.039143 0.699867 K\n0.556452 0.000262 0.888154 K\n0.755420 0.983515 0.503003 K\n0.743593 0.510695 0.005305 K\n0.433815 0.519455 0.606900 K\n0.444938 0.999476 0.111558 K\n0.961523 0.963850 0.113622 K\n0.745518 0.213610 0.794480 Cr\n0.617556 0.368806 0.905674 Cr\n0.957329 0.289420 0.293322 Cr\n0.770131 0.652504 0.301827 Cr\n0.576048 0.146412 0.199112 Cr\n0.454474 0.691652 0.902039 Cr\n0.046219 0.307527 0.098154 Cr\n0.329809 0.830774 0.012385 Cr\n0.382762 0.634820 0.093903 Cr\n0.885708 0.633953 0.094092 Cr\n0.275482 0.650596 0.301687 Cr\n0.339994 0.331167 0.487431 Cr\n0.544764 0.308038 0.097943 Cr\n0.516614 0.872020 0.595148 Cr\n0.074377 0.146683 0.199266 Cr\n0.351443 0.194802 0.597837 Cr\n0.952338 0.693056 0.901786 Cr\n0.158911 0.670036 0.512450 Cr\n0.171730 0.170714 0.987926 Cr\n0.841203 0.330174 0.487377 Cr\n0.227944 0.349799 0.698561 Cr\n0.040720 0.712498 0.706491 Cr\n0.922730 0.851967 0.800937 Cr\n0.421467 0.852401 0.801065 Cr\n0.458914 0.287347 0.293224 Cr\n0.115531 0.367022 0.905714 Cr\n0.647975 0.805222 0.402134 Cr\n0.245418 0.214414 0.794490 Cr\n0.723118 0.349944 0.698423 Cr\n0.751949 0.786518 0.205429 Cr\n0.145140 0.806218 0.401942 Cr\n0.483304 0.129916 0.404978 Cr\n0.854022 0.194241 0.597722 Cr\n0.982327 0.129968 0.404713 Cr\n0.252427 0.787178 0.205368 Cr\n0.659362 0.669478 0.512647 Cr\n0.829384 0.830809 0.012235 Cr\n0.670951 0.170617 0.987965 Cr\n0.017819 0.872744 0.595224 Cr\n0.539382 0.713188 0.706579 Cr\n0.766285 0.858297 0.072107 F\n0.347394 0.307897 0.549067 F\n0.302441 0.001208 0.000935 F\n0.075897 0.648354 0.762340 F\n0.194819 0.500999 0.499243 F\n0.390858 0.820691 0.398573 F\n0.100872 0.908987 0.353641 F\n0.697953 0.000592 0.000047 F\n0.892908 0.707783 0.506910 F\n0.155467 0.860820 0.259532 F\n0.425220 0.632442 0.517540 F\n0.630133 0.163365 0.134225 F\n0.372800 0.689588 0.154936 F\n0.082793 0.131886 0.263902 F\n0.659317 0.642900 0.572604 F\n0.893490 0.162269 0.474112 F\n0.638085 0.905569 0.353298 F\n0.896115 0.090917 0.645957 F\n0.182134 0.371567 0.763315 F\n0.835473 0.442369 0.322181 F\n0.765779 0.886079 0.584385 F\n0.537152 0.553065 0.937992 F\n0.366637 0.835961 0.865829 F\n0.885264 0.339868 0.896059 F\n0.531493 0.837696 0.525805 F\n0.567463 0.802819 0.654591 F\n0.432520 0.197920 0.345431 F\n0.908296 0.778713 0.405935 F\n0.806841 0.674811 0.710890 F\n0.482359 0.352323 0.237370 F\n0.477138 0.870308 0.736456 F\n0.108080 0.837672 0.525853 F\n0.507211 0.199096 0.785646 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"elements": [
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"Cr",
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"density": 3.1856422276624974,
"density_atomic": 0.06765407259270652,
"volume": 2719.7180147265253,
"volume_molar": 8.901372126190699,
"formula_full": "K20 Cr40 F124",
"formula_reduced": "K5Cr10F31",
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"updated_at": "2021-11-28T01:34:28.351000Z",
"spacegroup": 12
},
{
"id": "mp-1199160",
"created_at": "2022-09-04T14:42:04.175910Z",
"structure_string": "Co12 B44 H4 O80\n1.0\n7.749038 0.000000 0.000000\n0.000000 8.243682 0.000000\n0.000000 0.000000 17.621778\nCo B H O\n12 44 4 80\ndirect\n0.000000 0.674418 0.843450 Co\n0.500000 0.325582 0.343450 Co\n0.500000 0.961181 0.204769 Co\n0.000000 0.038819 0.704769 Co\n0.500000 0.854679 0.756376 Co\n0.000000 0.145321 0.256376 Co\n0.500000 0.226934 0.626992 Co\n0.000000 0.773066 0.126992 Co\n0.000000 0.264068 0.959801 Co\n0.500000 0.735932 0.459801 Co\n0.500000 0.439935 0.898761 Co\n0.000000 0.560065 0.398761 Co\n0.664815 0.789405 0.909957 B\n0.335185 0.789405 0.909957 B\n0.835185 0.210595 0.409957 B\n0.164815 0.210595 0.409957 B\n0.824957 0.018643 0.842732 B\n0.175043 0.018643 0.842732 B\n0.675043 0.981357 0.342732 B\n0.324957 0.981357 0.342732 B\n0.831251 0.600943 0.999483 B\n0.168749 0.600943 0.999483 B\n0.668749 0.399057 0.499483 B\n0.331251 0.399057 0.499483 B\n0.662987 0.085565 0.961265 B\n0.337013 0.085565 0.961265 B\n0.837013 0.914435 0.461265 B\n0.162987 0.914435 0.461265 B\n0.668644 0.350932 0.038954 B\n0.331356 0.350932 0.038954 B\n0.831356 0.649068 0.538954 B\n0.168644 0.649068 0.538954 B\n0.835644 0.148309 0.558169 B\n0.164356 0.148309 0.558169 B\n0.664356 0.851691 0.058169 B\n0.335644 0.851691 0.058169 B\n0.832824 0.101798 0.095128 B\n0.167176 0.101798 0.095128 B\n0.667176 0.898202 0.595128 B\n0.332824 0.898202 0.595128 B\n0.665053 0.506293 0.753261 B\n0.334947 0.506293 0.753261 B\n0.834947 0.493707 0.253261 B\n0.165053 0.493707 0.253261 B\n0.831149 0.714040 0.685446 B\n0.168851 0.714040 0.685446 B\n0.668851 0.285960 0.185446 B\n0.331149 0.285960 0.185446 B\n0.661003 0.586777 0.134359 B\n0.338997 0.586777 0.134359 B\n0.838997 0.413223 0.634359 B\n0.161003 0.413223 0.634359 B\n0.669651 0.239980 0.763190 B\n0.330349 0.239980 0.763190 B\n0.830349 0.760020 0.263190 B\n0.169651 0.760020 0.263190 B\n0.892621 0.376739 0.834007 H\n0.107379 0.376739 0.834007 H\n0.607379 0.623261 0.334007 H\n0.392621 0.623261 0.334007 H\n0.806334 0.676771 0.924742 O\n0.193666 0.676771 0.924742 O\n0.693666 0.323229 0.424742 O\n0.306334 0.323229 0.424742 O\n0.696067 0.874994 0.272573 O\n0.303933 0.874994 0.272573 O\n0.803933 0.125006 0.772573 O\n0.196067 0.125006 0.772573 O\n0.695140 0.832411 0.671878 O\n0.304860 0.832411 0.671878 O\n0.804860 0.167589 0.171878 O\n0.195140 0.167589 0.171878 O\n0.500000 0.584827 0.746736 O\n0.000000 0.415173 0.246736 O\n0.500000 0.205765 0.185481 O\n0.000000 0.794235 0.685481 O\n0.000000 0.941569 0.833794 O\n0.500000 0.058431 0.333794 O\n0.500000 0.892705 0.093488 O\n0.000000 0.107295 0.593488 O\n0.806667 0.618726 0.754027 O\n0.193333 0.618726 0.754027 O\n0.693333 0.381274 0.254027 O\n0.306667 0.381274 0.254027 O\n0.500000 0.394191 0.008642 O\n0.000000 0.605809 0.508642 O\n0.808275 0.118325 0.911610 O\n0.191725 0.118325 0.911610 O\n0.691725 0.881675 0.411610 O\n0.308275 0.881675 0.411610 O\n0.000000 0.145687 0.063504 O\n0.500000 0.854313 0.563504 O\n0.801272 0.426765 0.994040 O\n0.198728 0.426765 0.994040 O\n0.698728 0.573235 0.494040 O\n0.301272 0.573235 0.494040 O\n0.500000 0.699874 0.906356 O\n0.000000 0.300126 0.406356 O\n0.691534 0.888897 0.842276 O\n0.308466 0.888897 0.842276 O\n0.808466 0.111103 0.342276 O\n0.191534 0.111103 0.342276 O\n0.674212 0.382121 0.815131 O\n0.325788 0.382121 0.815131 O\n0.825788 0.617879 0.315131 O\n0.174212 0.617879 0.315131 O\n0.695166 0.369315 0.689402 O\n0.304834 0.369315 0.689402 O\n0.804834 0.630685 0.189402 O\n0.195166 0.630685 0.189402 O\n0.500000 0.360359 0.531786 O\n0.000000 0.639641 0.031786 O\n0.693759 0.074088 0.598371 O\n0.306241 0.074088 0.598371 O\n0.806241 0.925912 0.098371 O\n0.193759 0.925912 0.098371 O\n0.665184 0.906134 0.978199 O\n0.334816 0.906134 0.978199 O\n0.834816 0.093867 0.478199 O\n0.165184 0.093867 0.478199 O\n0.697085 0.170570 0.039260 O\n0.302915 0.170570 0.039260 O\n0.802915 0.829430 0.539260 O\n0.197085 0.829430 0.539260 O\n0.680351 0.408671 0.119192 O\n0.319649 0.408671 0.119192 O\n0.819649 0.591329 0.619192 O\n0.180351 0.591329 0.619192 O\n0.696582 0.670160 0.057928 O\n0.303418 0.670160 0.057928 O\n0.803418 0.329840 0.557928 O\n0.196582 0.329840 0.557928 O\n0.500000 0.135994 0.930825 O\n0.000000 0.864006 0.430825 O\n0.500000 0.167234 0.748794 O\n0.000000 0.832766 0.248794 O\n0.000000 0.411562 0.860360 O\n0.500000 0.588438 0.360360 O\n0.500000 0.628219 0.165726 O\n0.000000 0.371781 0.665726 O\n",
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"formula_full": "Co12 B44 H4 O80",
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},
{
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{
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"elements": [
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},
{
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"formula_full": "Cr12 H96 C32 N8 O40",
"formula_reduced": "Cr3H24C8(NO5)2",
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},
{
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"structure_string": "Ca32 Mn24 Al8 O88\n1.0\n10.824257 -0.016325 -0.060800\n-0.022623 15.228153 0.045775\n-0.059590 0.032394 10.760565\nCa Mn Al O\n32 24 8 88\ndirect\n0.010276 0.112635 0.500502 Ca\n0.021339 0.120764 0.991920 Ca\n0.021050 0.627842 0.501667 Ca\n0.023600 0.626142 0.995569 Ca\n0.522131 0.127400 0.505432 Ca\n0.525352 0.121649 0.975284 Ca\n0.520844 0.625305 0.499390 Ca\n0.527052 0.629404 0.996009 Ca\n0.496076 0.365729 0.005768 Ca\n0.476717 0.382500 0.509064 Ca\n0.499439 0.874587 0.978502 Ca\n0.481757 0.872484 0.508247 Ca\n0.970195 0.379724 0.001629 Ca\n0.974298 0.387027 0.508629 Ca\n0.982780 0.874804 0.011068 Ca\n0.973018 0.873081 0.507151 Ca\n0.229604 0.385018 0.257170 Ca\n0.239785 0.378637 0.744256 Ca\n0.227860 0.881244 0.242490 Ca\n0.239554 0.877703 0.758780 Ca\n0.729705 0.385249 0.249677 Ca\n0.727765 0.374906 0.752040 Ca\n0.739564 0.866814 0.242177 Ca\n0.726688 0.874913 0.742177 Ca\n0.248068 0.120100 0.251955 Ca\n0.273789 0.119621 0.735937 Ca\n0.265805 0.620936 0.257653 Ca\n0.256378 0.630897 0.747281 Ca\n0.755721 0.119479 0.255393 Ca\n0.765115 0.119258 0.754232 Ca\n0.777340 0.626365 0.255502 Ca\n0.777087 0.624321 0.757552 Ca\n0.997096 0.993722 0.254337 Mn\n0.998675 0.997921 0.754316 Mn\n0.998383 0.501976 0.252390 Mn\n0.006761 0.499073 0.753865 Mn\n0.496471 0.501721 0.247007 Mn\n0.505371 0.500548 0.742823 Mn\n0.258894 0.004209 0.003688 Mn\n0.248947 0.500254 0.501471 Mn\n0.751062 0.997529 0.994801 Mn\n0.742919 0.000036 0.500322 Mn\n0.748688 0.501166 0.004201 Mn\n0.751128 0.501177 0.498752 Mn\n0.253140 0.745204 0.998236 Mn\n0.250645 0.753915 0.496872 Mn\n0.753286 0.243371 0.004234 Mn\n0.752628 0.251183 0.504787 Mn\n0.752947 0.749415 0.998426 Mn\n0.751959 0.747871 0.500827 Mn\n0.992306 0.249099 0.755464 Mn\n0.004901 0.747398 0.252839 Mn\n0.001474 0.752217 0.750387 Mn\n0.499318 0.248890 0.743675 Mn\n0.506564 0.746981 0.254491 Mn\n0.499170 0.749059 0.747931 Mn\n0.510353 0.981536 0.227134 Al\n0.497807 0.999059 0.741456 Al\n0.230066 0.995705 0.514349 Al\n0.232975 0.493778 0.016956 Al\n0.251647 0.253793 0.954914 Al\n0.270545 0.240796 0.469926 Al\n0.985767 0.265340 0.283785 Al\n0.518300 0.261475 0.272328 Al\n0.116748 0.767327 0.113576 O\n0.103979 0.770396 0.600419 O\n0.561241 0.242374 0.117942 O\n0.605946 0.275975 0.603352 O\n0.602171 0.768897 0.102162 O\n0.599357 0.762983 0.600146 O\n0.392489 0.216650 0.356082 O\n0.395872 0.229373 0.886895 O\n0.390924 0.727483 0.389810 O\n0.401549 0.733283 0.899288 O\n0.899203 0.228126 0.411539 O\n0.900534 0.233562 0.900845 O\n0.897449 0.729186 0.397397 O\n0.897027 0.727893 0.896422 O\n0.136345 0.232069 0.337319 O\n0.153318 0.234585 0.823355 O\n0.148395 0.728151 0.354205 O\n0.144347 0.735827 0.851695 O\n0.653480 0.233406 0.356879 O\n0.646543 0.232325 0.853252 O\n0.653216 0.727727 0.357781 O\n0.646446 0.730903 0.850507 O\n0.359373 0.263512 0.625603 O\n0.349717 0.769872 0.646208 O\n0.893303 0.243941 0.149190 O\n0.861037 0.278718 0.644192 O\n0.859285 0.768133 0.142750 O\n0.855074 0.772384 0.646900 O\n0.360247 0.477272 0.133557 O\n0.357147 0.479586 0.642735 O\n0.366021 0.014099 0.163238 O\n0.359631 0.989551 0.627022 O\n0.854372 0.480026 0.148252 O\n0.858189 0.479486 0.649716 O\n0.855956 0.983955 0.145082 O\n0.858782 0.979647 0.646132 O\n0.139110 0.015613 0.363832 O\n0.149478 0.025188 0.863044 O\n0.148779 0.515621 0.352756 O\n0.163169 0.512621 0.859167 O\n0.590027 0.037573 0.345652 O\n0.643156 0.012881 0.852464 O\n0.646077 0.521356 0.349905 O\n0.637332 0.520895 0.862086 O\n0.394275 0.015548 0.888381 O\n0.392621 0.517232 0.394846 O\n0.881264 0.025556 0.383877 O\n0.894905 0.021687 0.895439 O\n0.900074 0.523052 0.396835 O\n0.899693 0.513200 0.898562 O\n0.100259 0.475563 0.111377 O\n0.109856 0.479782 0.606976 O\n0.108407 0.998000 0.113402 O\n0.101670 0.980027 0.613832 O\n0.602689 0.479542 0.107747 O\n0.612444 0.481461 0.599574 O\n0.609885 0.977289 0.098929 O\n0.603531 0.983611 0.602392 O\n0.004977 0.379048 0.290818 O\n0.021169 0.373444 0.783644 O\n0.008902 0.868115 0.287131 O\n0.017296 0.876392 0.797505 O\n0.500044 0.376352 0.287702 O\n0.497017 0.377581 0.790417 O\n0.488813 0.871426 0.278242 O\n0.502915 0.874401 0.769699 O\n0.499219 0.125531 0.717300 O\n0.480797 0.626144 0.205989 O\n0.475735 0.623233 0.722469 O\n0.988703 0.128681 0.710104 O\n0.996051 0.622233 0.209025 O\n0.999198 0.624470 0.717278 O\n0.210895 0.176019 0.064766 O\n0.238416 0.126073 0.517452 O\n0.253615 0.617961 0.032291 O\n0.239689 0.623858 0.536060 O\n0.737547 0.120781 0.037139 O\n0.738253 0.128192 0.541383 O\n0.741988 0.625799 0.038851 O\n0.743808 0.624294 0.543486 O\n0.246726 0.363216 0.469250 O\n0.257038 0.367962 0.985906 O\n0.262964 0.879899 0.457570 O\n0.282374 0.868192 0.005206 O\n0.763586 0.377168 0.458216 O\n0.748498 0.369656 0.982767 O\n0.751326 0.875512 0.457585 O\n0.763541 0.874140 0.958885 O\n",
"nsites": 152,
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"elements": [
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],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.9554338302907825,
"density_atomic": 0.08570014895744513,
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"formula_full": "Ca32 Mn24 Al8 O88",
"formula_reduced": "Ca4Mn3AlO11",
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"energy": -1160.0723558900002,
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"total_magnetization": 79.9999983,
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"updated_at": "2021-11-28T01:35:19.088000Z",
"spacegroup": 1
},
{
"id": "mp-667318",
"created_at": "2022-09-04T14:46:54.785525Z",
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0.100581 N\n0.125000 0.987256 0.237256 N\n0.912499 0.860806 0.600581 N\n0.737256 0.375000 0.012744 N\n0.139194 0.100581 0.587501 N\n0.110806 0.337501 0.350581 N\n0.375000 0.012744 0.737256 N\n0.087501 0.360806 0.899419 N\n0.899419 0.087501 0.360806 N\n0.412499 0.639194 0.399419 N\n0.487256 0.262744 0.875000 N\n0.389194 0.662499 0.850581 N\n0.649419 0.610806 0.162499 N\n0.837501 0.149419 0.889194 N\n0.237256 0.125000 0.987256 N\n0.162499 0.649419 0.610806 N\n0.512744 0.762744 0.625000 N\n0.600581 0.912499 0.860806 N\n0.662499 0.850581 0.389194 N\n0.012744 0.737256 0.375000 N\n0.149419 0.889194 0.837501 N\n0.360806 0.899419 0.087501 N\n0.860806 0.600581 0.912499 N\n0.399419 0.412499 0.639194 N\n0.850581 0.389194 0.662499 N\n0.987256 0.237256 0.125000 N\n0.639194 0.399419 0.412499 N\n0.350581 0.110806 0.337501 N\n0.262744 0.875000 0.487256 N\n0.145051 0.321422 0.841048 O\n0.332756 0.074467 0.253055 O\n0.832756 0.425533 0.746945 O\n0.321422 0.841048 0.145051 O\n0.571422 0.104949 0.591048 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],
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"formula_full": "K12 Ce8 N36 O108",
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"energy": -1133.6521301399998,
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"updated_at": "2021-11-28T01:37:51.272000Z",
"spacegroup": 213
}
]
}