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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=59",
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"results": [
{
"id": "mp-1076134",
"created_at": "2022-09-04T14:42:17.254897Z",
"structure_string": "Sr12 Ca20 Ti12 Mn20 O80\n1.0\n-0.020394 -0.006026 11.052928\n11.300150 -0.001772 -0.020792\n-5.642310 15.568873 -5.524402\nSr Ca Ti Mn O\n12 20 12 20 80\ndirect\n0.305403 0.560837 0.613416 Sr\n0.809339 0.061472 0.609294 Sr\n0.812669 0.563220 0.612872 Sr\n0.191119 0.433798 0.384841 Sr\n0.195230 0.439086 0.890990 Sr\n0.696253 0.932777 0.383658 Sr\n0.061177 0.298954 0.610838 Sr\n0.058042 0.801912 0.613650 Sr\n0.557995 0.299134 0.612972 Sr\n0.442722 0.198509 0.886175 Sr\n0.946677 0.201308 0.385832 Sr\n0.949310 0.203819 0.890849 Sr\n0.302021 0.069385 0.112113 Ca\n0.301416 0.065870 0.607487 Ca\n0.301366 0.564877 0.114674 Ca\n0.802786 0.067237 0.107745 Ca\n0.805638 0.567933 0.112417 Ca\n0.188331 0.933473 0.386875 Ca\n0.196195 0.935087 0.893725 Ca\n0.699994 0.433542 0.388162 Ca\n0.696010 0.438358 0.891245 Ca\n0.691614 0.932953 0.888468 Ca\n0.056760 0.292856 0.109938 Ca\n0.049787 0.797168 0.112770 Ca\n0.550591 0.291893 0.110426 Ca\n0.557918 0.793689 0.109998 Ca\n0.557493 0.796073 0.610470 Ca\n0.444568 0.205664 0.387739 Ca\n0.444965 0.704547 0.387388 Ca\n0.444167 0.706676 0.891079 Ca\n0.940764 0.703004 0.387223 Ca\n0.944543 0.706560 0.894100 Ca\n0.002855 0.999541 0.999189 Ti\n0.004397 0.500318 0.004038 Ti\n0.503924 0.999373 0.002117 Ti\n0.499587 0.998029 0.497708 Ti\n0.504013 0.502598 0.002650 Ti\n0.502879 0.500255 0.496747 Ti\n0.255992 0.753070 0.007927 Ti\n0.253771 0.751232 0.498829 Ti\n0.749778 0.252351 0.999587 Ti\n0.751913 0.250824 0.497067 Ti\n0.754424 0.749506 0.000308 Ti\n0.753391 0.747051 0.496322 Ti\n0.004701 0.995930 0.496431 Mn\n0.001431 0.500407 0.496840 Mn\n0.257746 0.249634 0.003167 Mn\n0.253934 0.246939 0.498393 Mn\n0.109618 0.092078 0.246821 Mn\n0.114365 0.092885 0.755260 Mn\n0.108789 0.596963 0.248728 Mn\n0.113760 0.604679 0.757108 Mn\n0.602630 0.097044 0.246676 Mn\n0.606440 0.093950 0.748365 Mn\n0.607035 0.590002 0.247319 Mn\n0.612574 0.603576 0.753096 Mn\n0.358867 0.403959 0.248370 Mn\n0.368759 0.407331 0.753307 Mn\n0.357025 0.904966 0.250588 Mn\n0.367535 0.902713 0.750490 Mn\n0.851256 0.403091 0.244247 Mn\n0.859699 0.410143 0.753823 Mn\n0.858974 0.903815 0.244656 Mn\n0.856747 0.900280 0.751048 Mn\n0.126730 0.114325 0.489508 O\n0.124863 0.113023 0.990780 O\n0.122644 0.625669 0.488315 O\n0.126260 0.626632 0.989630 O\n0.622422 0.121934 0.485065 O\n0.629078 0.120327 0.988080 O\n0.623042 0.615952 0.482919 O\n0.627306 0.621357 0.985495 O\n0.135873 0.389189 0.019765 O\n0.126054 0.381908 0.504280 O\n0.142856 0.880633 0.017427 O\n0.137796 0.881424 0.509432 O\n0.641389 0.381071 0.017514 O\n0.634830 0.377936 0.507985 O\n0.642905 0.879606 0.017108 O\n0.633125 0.870268 0.507676 O\n0.374932 0.106434 0.483172 O\n0.376927 0.106835 0.986192 O\n0.376895 0.619807 0.485031 O\n0.380484 0.620985 0.989029 O\n0.877002 0.116004 0.489981 O\n0.875413 0.115675 0.991093 O\n0.872910 0.616538 0.486884 O\n0.874589 0.616718 0.985840 O\n0.392306 0.391165 0.017195 O\n0.385140 0.381302 0.506267 O\n0.391464 0.882450 0.015209 O\n0.388640 0.881846 0.513794 O\n0.888407 0.387762 0.017926 O\n0.881067 0.380290 0.505834 O\n0.893528 0.885101 0.017907 O\n0.884939 0.875706 0.506813 O\n0.084011 0.092717 0.131335 O\n0.084103 0.083034 0.640418 O\n0.078650 0.602856 0.127810 O\n0.074960 0.591708 0.641726 O\n0.583422 0.095925 0.125139 O\n0.580497 0.084886 0.624424 O\n0.588705 0.597130 0.127028 O\n0.574872 0.591333 0.624929 O\n0.450565 0.405181 0.370538 O\n0.458544 0.411320 0.876952 O\n0.450168 0.901852 0.371553 O\n0.463314 0.906353 0.875320 O\n0.933095 0.412237 0.357562 O\n0.952409 0.413889 0.876882 O\n0.948412 0.897688 0.362890 O\n0.954065 0.905564 0.876224 O\n0.334160 0.280918 0.127047 O\n0.324137 0.288437 0.628112 O\n0.334196 0.780283 0.128113 O\n0.329045 0.786971 0.625300 O\n0.828696 0.286984 0.128648 O\n0.823459 0.296693 0.627254 O\n0.834622 0.777365 0.125281 O\n0.822713 0.790312 0.625775 O\n0.191861 0.197868 0.365008 O\n0.193313 0.208821 0.873206 O\n0.204547 0.715564 0.372532 O\n0.204983 0.715822 0.874307 O\n0.696163 0.213059 0.371355 O\n0.700137 0.219272 0.875724 O\n0.703292 0.705574 0.369850 O\n0.711586 0.724276 0.876590 O\n0.414304 0.079219 0.248540 O\n0.417011 0.074216 0.742103 O\n0.419673 0.578282 0.248753 O\n0.430218 0.583260 0.759169 O\n0.925676 0.072128 0.239186 O\n0.934584 0.069737 0.751452 O\n0.919749 0.568435 0.248220 O\n0.936508 0.585907 0.761543 O\n0.168066 0.421138 0.240504 O\n0.184566 0.443318 0.752874 O\n0.168314 0.923291 0.248381 O\n0.186292 0.934762 0.761779 O\n0.669682 0.413110 0.246018 O\n0.676016 0.432306 0.758632 O\n0.671613 0.925510 0.240242 O\n0.669537 0.921410 0.751974 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.105207280876245,
"density_atomic": 0.07407201432877786,
"volume": 1944.054057458706,
"volume_molar": 8.130116096573232,
"formula_full": "Sr12 Ca20 Ti12 Mn20 O80",
"formula_reduced": "Sr3Ca5Ti3Mn5O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1160.42559813,
"energy_per_atom": -8.058511098125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1072.10559813,
"band_gap": 0.0075000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.7225918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.742000Z",
"spacegroup": 1
},
{
"id": "mp-1247717",
"created_at": "2022-09-04T14:41:20.228176Z",
"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,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.9554338302907825,
"density_atomic": 0.08570014895744513,
"volume": 1773.6258553701746,
"volume_molar": 7.026989839878021,
"formula_full": "Ca32 Mn24 Al8 O88",
"formula_reduced": "Ca4Mn3AlO11",
"formula_anonymous": "AB3C4D11",
"energy": -1160.0723558900002,
"energy_per_atom": -7.632054972960527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1059.58435589,
"band_gap": 0.0741,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.088000Z",
"spacegroup": 1
},
{
"id": "mp-1215159",
"created_at": "2022-09-04T14:39:22.215865Z",
"structure_string": "Ba12 Na4 Mn16 Si24 O92\n1.0\n0.000000 0.000000 -7.115766\n0.000000 -12.694901 -0.000000\n-23.197250 0.000000 0.000000\nBa Na Mn Si O\n12 4 16 24 92\ndirect\n0.987413 0.489314 0.798385 Ba\n0.012587 0.510686 0.201615 Ba\n0.487413 0.510686 0.701615 Ba\n0.012587 0.989314 0.201615 Ba\n0.512587 0.489314 0.298385 Ba\n0.987413 0.010686 0.798385 Ba\n0.512587 0.010686 0.298385 Ba\n0.487413 0.989314 0.701615 Ba\n0.978691 0.750000 0.501827 Ba\n0.021309 0.250000 0.498173 Ba\n0.478691 0.250000 0.998173 Ba\n0.521309 0.750000 0.001827 Ba\n0.107067 0.750000 0.908869 Na\n0.892933 0.250000 0.091131 Na\n0.607067 0.250000 0.591131 Na\n0.392933 0.750000 0.408869 Na\n0.991334 0.886347 0.659207 Mn\n0.008666 0.113653 0.340793 Mn\n0.491334 0.113653 0.840793 Mn\n0.008666 0.386347 0.340793 Mn\n0.508666 0.886347 0.159207 Mn\n0.991334 0.613653 0.659207 Mn\n0.508666 0.613653 0.159207 Mn\n0.491334 0.386347 0.840793 Mn\n0.506436 0.871206 0.848979 Mn\n0.493564 0.128794 0.151021 Mn\n0.006436 0.128794 0.651021 Mn\n0.493564 0.371206 0.151021 Mn\n0.993564 0.871206 0.348979 Mn\n0.506436 0.628794 0.848979 Mn\n0.993564 0.628794 0.348979 Mn\n0.006436 0.371206 0.651021 Mn\n0.777854 0.750000 0.761753 Si\n0.222146 0.250000 0.238247 Si\n0.277854 0.250000 0.738247 Si\n0.722146 0.750000 0.261753 Si\n0.801291 0.473059 0.935813 Si\n0.198709 0.526941 0.064186 Si\n0.301291 0.526941 0.564187 Si\n0.198709 0.973059 0.064186 Si\n0.698709 0.473059 0.435814 Si\n0.801291 0.026941 0.935813 Si\n0.698709 0.026941 0.435814 Si\n0.301291 0.973059 0.564187 Si\n0.748620 0.993294 0.562600 Si\n0.251380 0.006706 0.437400 Si\n0.248620 0.006706 0.937400 Si\n0.251380 0.493294 0.437400 Si\n0.751380 0.993294 0.062600 Si\n0.748620 0.506706 0.562600 Si\n0.751380 0.506706 0.062600 Si\n0.248620 0.493294 0.937400 Si\n0.176496 0.750000 0.760751 Si\n0.823504 0.250000 0.239249 Si\n0.676496 0.250000 0.739249 Si\n0.323504 0.750000 0.260751 Si\n0.668405 0.859455 0.776276 O\n0.331595 0.140545 0.223724 O\n0.168405 0.140545 0.723724 O\n0.331595 0.359455 0.223724 O\n0.831595 0.859455 0.276276 O\n0.668405 0.640545 0.776276 O\n0.831595 0.640545 0.276276 O\n0.168405 0.359455 0.723724 O\n0.476988 0.993605 0.419912 O\n0.523012 0.006395 0.580088 O\n0.976988 0.006395 0.080088 O\n0.523012 0.493605 0.580088 O\n0.023012 0.993605 0.919912 O\n0.476988 0.506395 0.419912 O\n0.023012 0.506395 0.919912 O\n0.976988 0.493605 0.080088 O\n0.337141 0.750000 0.811490 O\n0.662859 0.250000 0.188510 O\n0.837141 0.250000 0.688510 O\n0.162859 0.750000 0.311490 O\n0.677692 0.358121 0.778958 O\n0.322308 0.641879 0.221042 O\n0.177692 0.641879 0.721042 O\n0.322308 0.858121 0.221042 O\n0.822308 0.358121 0.278958 O\n0.677692 0.141879 0.778958 O\n0.822308 0.141879 0.278958 O\n0.177692 0.858121 0.721042 O\n0.876378 0.487645 0.688871 O\n0.123621 0.512355 0.311129 O\n0.376379 0.512355 0.811129 O\n0.123621 0.987645 0.311129 O\n0.623622 0.487645 0.188871 O\n0.876378 0.012355 0.688871 O\n0.623622 0.012355 0.188871 O\n0.376379 0.987645 0.811129 O\n0.344472 0.893692 0.920190 O\n0.655528 0.106308 0.079810 O\n0.844472 0.106308 0.579810 O\n0.655528 0.393692 0.079810 O\n0.155528 0.893692 0.420190 O\n0.344472 0.606308 0.920190 O\n0.155528 0.606308 0.420190 O\n0.844472 0.393692 0.579810 O\n0.021209 0.750000 0.007985 O\n0.978791 0.250000 0.992015 O\n0.521209 0.250000 0.492015 O\n0.478791 0.750000 0.507985 O\n0.738767 0.958424 0.993697 O\n0.261233 0.041576 0.006303 O\n0.238767 0.041576 0.506303 O\n0.261233 0.458424 0.006303 O\n0.761233 0.958424 0.493697 O\n0.738767 0.541576 0.993697 O\n0.761233 0.541576 0.493697 O\n0.238767 0.458424 0.506303 O\n0.685956 0.991020 0.877295 O\n0.314044 0.008980 0.122705 O\n0.185956 0.008980 0.622705 O\n0.314044 0.491020 0.122705 O\n0.814044 0.991020 0.377295 O\n0.685956 0.508980 0.877295 O\n0.814044 0.508980 0.377295 O\n0.185956 0.491020 0.622705 O\n0.620941 0.750000 0.883283 O\n0.379059 0.250000 0.116717 O\n0.120941 0.250000 0.616717 O\n0.879059 0.750000 0.383283 O\n0.978973 0.750000 0.800523 O\n0.021027 0.250000 0.199477 O\n0.478973 0.250000 0.699477 O\n0.521027 0.750000 0.300523 O\n0.839804 0.888742 0.593387 O\n0.160196 0.111258 0.406613 O\n0.339804 0.111258 0.906613 O\n0.160196 0.388742 0.406613 O\n0.660196 0.888742 0.093387 O\n0.839804 0.611258 0.593387 O\n0.660196 0.611258 0.093387 O\n0.339804 0.388742 0.906613 O\n0.848528 0.750000 0.693110 O\n0.151472 0.250000 0.306890 O\n0.348528 0.250000 0.806890 O\n0.651472 0.750000 0.193110 O\n0.761212 0.350792 0.944790 O\n0.238788 0.649208 0.055210 O\n0.261212 0.649208 0.555210 O\n0.238788 0.850792 0.055210 O\n0.738788 0.350792 0.444790 O\n0.761212 0.149208 0.944790 O\n0.738788 0.149208 0.444790 O\n0.261212 0.850792 0.555210 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Mn",
"Si",
"O"
],
"chemical_system": "Ba-Mn-Na-O-Si",
"density": 3.7758468376972614,
"density_atomic": 0.0706275654089688,
"volume": 2095.499103544151,
"volume_molar": 8.52661524594371,
"formula_full": "Ba12 Na4 Mn16 Si24 O92",
"formula_reduced": "Ba3NaMn4Si6O23",
"formula_anonymous": "AB3C4D6E23",
"energy": -1159.74119057,
"energy_per_atom": -7.836089125472974,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1069.84919057,
"band_gap": 0.1162999999999998,
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"is_magnetic": true,
"total_magnetization": 68.0000028,
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"updated_at": "2021-11-28T01:34:24.466000Z",
"spacegroup": 62
},
{
"id": "mp-683974",
"created_at": "2022-09-04T14:46:15.235167Z",
"structure_string": "Pr24 Se36 O108\n1.0\n7.154285 0.000000 0.000000\n0.000000 17.092152 0.000000\n0.000000 4.586310 21.521246\nPr Se O\n24 36 108\ndirect\n0.332854 0.601042 0.947543 Pr\n0.328117 0.177104 0.738107 Pr\n0.351781 0.863524 0.087529 Pr\n0.320584 0.264571 0.286745 Pr\n0.858240 0.539779 0.862870 Pr\n0.641760 0.039779 0.362870 Pr\n0.851781 0.636476 0.412471 Pr\n0.648219 0.136476 0.912471 Pr\n0.667146 0.398958 0.052457 Pr\n0.828117 0.322896 0.761893 Pr\n0.148823 0.032764 0.910914 Pr\n0.648823 0.467236 0.589086 Pr\n0.179416 0.764571 0.786745 Pr\n0.358240 0.960221 0.637130 Pr\n0.851177 0.967236 0.089086 Pr\n0.148219 0.363524 0.587529 Pr\n0.167146 0.101042 0.447543 Pr\n0.141760 0.460221 0.137130 Pr\n0.171883 0.677104 0.238107 Pr\n0.671883 0.822896 0.261893 Pr\n0.832854 0.898958 0.552457 Pr\n0.679416 0.735429 0.713255 Pr\n0.820584 0.235429 0.213255 Pr\n0.351177 0.532764 0.410914 Pr\n0.616877 0.695702 0.549241 Se\n0.091453 0.461524 0.290777 Se\n0.908547 0.538476 0.709223 Se\n0.854558 0.931246 0.699467 Se\n0.591453 0.038476 0.209223 Se\n0.193970 0.739583 0.637764 Se\n0.321935 0.897029 0.484318 Se\n0.145442 0.068754 0.300533 Se\n0.579095 0.365157 0.886768 Se\n0.832461 0.766556 0.103992 Se\n0.667539 0.266556 0.603992 Se\n0.824705 0.108744 0.769292 Se\n0.354558 0.568754 0.800533 Se\n0.818869 0.433927 0.446321 Se\n0.806030 0.260417 0.362236 Se\n0.821935 0.602971 0.015682 Se\n0.116877 0.804298 0.950759 Se\n0.167539 0.233444 0.896008 Se\n0.306030 0.239583 0.137764 Se\n0.324705 0.391256 0.730708 Se\n0.681131 0.933927 0.946321 Se\n0.181131 0.566073 0.553679 Se\n0.883123 0.195702 0.049241 Se\n0.645442 0.431246 0.199467 Se\n0.332461 0.733444 0.396008 Se\n0.920905 0.865157 0.386768 Se\n0.678065 0.102971 0.515682 Se\n0.408547 0.961524 0.790777 Se\n0.175295 0.891256 0.230708 Se\n0.079095 0.134843 0.613232 Se\n0.693970 0.760417 0.862236 Se\n0.420905 0.634843 0.113232 Se\n0.383123 0.304298 0.450759 Se\n0.318869 0.066073 0.053679 Se\n0.178065 0.397029 0.984318 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O\n0.089578 0.896113 0.901414 O\n0.152084 0.956793 0.509735 O\n0.335308 0.802571 0.673542 O\n0.910422 0.103887 0.098586 O\n0.360042 0.114797 0.978472 O\n0.509179 0.662187 0.417148 O\n0.680606 0.426703 0.823512 O\n0.488512 0.901912 0.540241 O\n0.134856 0.947688 0.157034 O\n0.169679 0.992711 0.032791 O\n",
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"elements": [
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"Se",
"O"
],
"chemical_system": "O-Pr-Se",
"density": 5.017764795664345,
"density_atomic": 0.06383794331965564,
"volume": 2631.6637294966386,
"volume_molar": 9.433481792866262,
"formula_full": "Pr24 Se36 O108",
"formula_reduced": "Pr2(SeO3)3",
"formula_anonymous": "A2B3C9",
"energy": -1159.64646464,
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"band_gap": 3.4481,
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"updated_at": "2021-11-28T01:37:27.909000Z",
"spacegroup": 14
},
{
"id": "mp-1247572",
"created_at": "2022-09-04T14:40:25.102920Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O84\n1.0\n11.091888 -0.040869 -0.119773\n-0.054733 15.523308 -0.028718\n-0.117111 -0.018351 11.067299\nSr Ca Ti Mn O\n4 28 4 28 84\ndirect\n0.995110 0.113194 0.512920 Sr\n0.509914 0.385115 0.987266 Sr\n0.243362 0.386091 0.243697 Sr\n0.231499 0.121478 0.246410 Sr\n0.984688 0.116361 0.012027 Ca\n0.005261 0.623364 0.511924 Ca\n0.014665 0.620782 0.994188 Ca\n0.542780 0.126937 0.472752 Ca\n0.551208 0.126230 0.983858 Ca\n0.530351 0.630381 0.513004 Ca\n0.534533 0.621460 0.972303 Ca\n0.499827 0.380214 0.512367 Ca\n0.520270 0.859099 0.979762 Ca\n0.487373 0.864377 0.508139 Ca\n0.966392 0.389903 0.003515 Ca\n0.957527 0.390986 0.503608 Ca\n0.955165 0.875328 0.996499 Ca\n0.965610 0.869841 0.515366 Ca\n0.235255 0.406761 0.765059 Ca\n0.232525 0.880227 0.278837 Ca\n0.219969 0.871077 0.731389 Ca\n0.756076 0.385091 0.249929 Ca\n0.738428 0.385067 0.754713 Ca\n0.754743 0.863056 0.253982 Ca\n0.733231 0.865867 0.747422 Ca\n0.221892 0.108885 0.733228 Ca\n0.238599 0.623997 0.264626 Ca\n0.267787 0.629444 0.737021 Ca\n0.772374 0.117070 0.248000 Ca\n0.780694 0.124547 0.751106 Ca\n0.780989 0.620748 0.255656 Ca\n0.771734 0.622824 0.755682 Ca\n0.986863 0.990222 0.260954 Ti\n0.236790 0.984800 0.018581 Ti\n0.265990 0.231404 0.941414 Ti\n0.984122 0.254439 0.273602 Ti\n0.990440 0.993339 0.754881 Mn\n0.002969 0.501912 0.251551 Mn\n0.996946 0.500993 0.754299 Mn\n0.507309 0.984545 0.223037 Mn\n0.505110 0.993840 0.728149 Mn\n0.510119 0.495615 0.244056 Mn\n0.495738 0.501995 0.747142 Mn\n0.240359 0.999416 0.512305 Mn\n0.253569 0.520505 0.009612 Mn\n0.237553 0.496651 0.510429 Mn\n0.746222 0.998699 0.991448 Mn\n0.739989 0.996310 0.497410 Mn\n0.753262 0.504500 0.001124 Mn\n0.742995 0.503443 0.503093 Mn\n0.268871 0.246939 0.464884 Mn\n0.261077 0.751012 0.976838 Mn\n0.246203 0.749224 0.500445 Mn\n0.759249 0.250351 0.004053 Mn\n0.746369 0.251080 0.506402 Mn\n0.755390 0.745679 0.000590 Mn\n0.751441 0.746849 0.505063 Mn\n0.995736 0.258136 0.764973 Mn\n0.997690 0.748002 0.263753 Mn\n0.997484 0.749839 0.750341 Mn\n0.522325 0.256199 0.254055 Mn\n0.514529 0.247879 0.751590 Mn\n0.516694 0.752387 0.263371 Mn\n0.503067 0.746841 0.748288 Mn\n0.097972 0.770644 0.608638 O\n0.592737 0.254693 0.098419 O\n0.579082 0.251508 0.587495 O\n0.597335 0.760847 0.112240 O\n0.604507 0.763411 0.599850 O\n0.403879 0.201362 0.350816 O\n0.396944 0.181741 0.862531 O\n0.405293 0.702460 0.365892 O\n0.410250 0.730753 0.899393 O\n0.906519 0.241700 0.412744 O\n0.911903 0.240241 0.923665 O\n0.892611 0.730313 0.407980 O\n0.899712 0.733139 0.902814 O\n0.147665 0.251400 0.318498 O\n0.175888 0.253089 0.802752 O\n0.157718 0.747241 0.338205 O\n0.144976 0.738104 0.849429 O\n0.655323 0.219601 0.344234 O\n0.661194 0.229483 0.858352 O\n0.657755 0.725393 0.351345 O\n0.650712 0.728886 0.857755 O\n0.353115 0.762542 0.641133 O\n0.856639 0.268465 0.154055 O\n0.860310 0.274348 0.656243 O\n0.869030 0.770651 0.142611 O\n0.851203 0.771714 0.646975 O\n0.362675 0.517414 0.161067 O\n0.349545 0.496675 0.643836 O\n0.361592 0.019278 0.135843 O\n0.346262 0.997261 0.657221 O\n0.862501 0.486880 0.144891 O\n0.853324 0.480513 0.644118 O\n0.860291 0.976977 0.149449 O\n0.842865 0.980969 0.641653 O\n0.147153 0.005675 0.362252 O\n0.177543 0.004903 0.867993 O\n0.149287 0.507970 0.357076 O\n0.149071 0.526479 0.863223 O\n0.629358 0.020696 0.335054 O\n0.628243 0.033341 0.834553 O\n0.624379 0.529599 0.363193 O\n0.640437 0.513652 0.856969 O\n0.389898 0.514408 0.900352 O\n0.884641 0.009302 0.389487 O\n0.893091 0.011511 0.897170 O\n0.891655 0.518498 0.389881 O\n0.892132 0.517570 0.896280 O\n0.110770 0.480897 0.106077 O\n0.096818 0.475034 0.617484 O\n0.106304 0.970827 0.112371 O\n0.095804 0.980106 0.620542 O\n0.617844 0.493475 0.110059 O\n0.601338 0.487099 0.609759 O\n0.594827 0.990436 0.077113 O\n0.584420 0.993281 0.574288 O\n0.993641 0.378707 0.280954 O\n0.015795 0.379575 0.799547 O\n0.003952 0.871350 0.291721 O\n0.005816 0.873080 0.793806 O\n0.481633 0.378269 0.289451 O\n0.484044 0.374532 0.762735 O\n0.459196 0.874529 0.287899 O\n0.514264 0.872512 0.774560 O\n0.490063 0.625138 0.720451 O\n0.993565 0.125340 0.227897 O\n0.002236 0.128022 0.736110 O\n0.005804 0.627102 0.216241 O\n0.985387 0.625890 0.717817 O\n0.197035 0.146703 0.029527 O\n0.231830 0.128271 0.528275 O\n0.222461 0.651973 0.060333 O\n0.225310 0.623703 0.523321 O\n0.758334 0.123388 0.037019 O\n0.750480 0.124569 0.534128 O\n0.746439 0.627234 0.039898 O\n0.744441 0.625404 0.544603 O\n0.285658 0.373733 0.482123 O\n0.295427 0.330764 0.020985 O\n0.277925 0.879658 0.477989 O\n0.295060 0.874535 0.000237 O\n0.740896 0.377270 0.463609 O\n0.752196 0.375583 0.972081 O\n0.746373 0.871682 0.462231 O\n0.743811 0.872778 0.962773 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
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"Ca",
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"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.9622049104073356,
"density_atomic": 0.07767602323692777,
"volume": 1905.3498600020976,
"volume_molar": 7.752895306742517,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O84",
"formula_reduced": "SrCa7TiMn7O21",
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"energy": -1159.28962504,
"energy_per_atom": -7.833038007027026,
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"band_gap": 0.0,
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"total_magnetization": 108.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.897000Z",
"spacegroup": 1
},
{
"id": "mp-1197493",
"created_at": "2022-09-04T14:39:11.432166Z",
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"formula_full": "U4 H100 C48 N4 O32",
"formula_reduced": "UH25C12NO8",
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{
"id": "mp-1247600",
"created_at": "2022-09-04T14:39:14.217074Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O80\n1.0\n11.266342 -0.055967 -0.134415\n-0.074236 15.516183 -0.017851\n-0.130737 -0.005669 11.387594\nSr Ca Ti Mn O\n4 28 12 20 80\ndirect\n0.984928 0.123873 0.530743 Sr\n0.519899 0.379577 0.991850 Sr\n0.247907 0.385149 0.261762 Sr\n0.230279 0.120275 0.224525 Sr\n0.974858 0.122235 0.027578 Ca\n0.979533 0.620842 0.535077 Ca\n0.979997 0.622201 0.016941 Ca\n0.548093 0.125537 0.478120 Ca\n0.546964 0.124414 0.978393 Ca\n0.546778 0.627501 0.478943 Ca\n0.556303 0.624444 0.977735 Ca\n0.513154 0.373316 0.490996 Ca\n0.527764 0.868274 0.982392 Ca\n0.518561 0.872027 0.477911 Ca\n0.953774 0.384441 0.013409 Ca\n0.950885 0.388121 0.515497 Ca\n0.953139 0.878967 0.008617 Ca\n0.951529 0.879383 0.509303 Ca\n0.245299 0.395310 0.713848 Ca\n0.246057 0.886429 0.274214 Ca\n0.244101 0.889474 0.754290 Ca\n0.735849 0.383274 0.262755 Ca\n0.741534 0.380798 0.767409 Ca\n0.735869 0.859449 0.248156 Ca\n0.731572 0.861097 0.748656 Ca\n0.232765 0.116336 0.743279 Ca\n0.231148 0.620808 0.219740 Ca\n0.215728 0.615211 0.733249 Ca\n0.754742 0.124724 0.249207 Ca\n0.755258 0.126436 0.751142 Ca\n0.773891 0.617792 0.250827 Ca\n0.769099 0.615791 0.751529 Ca\n0.981139 0.993940 0.265930 Ti\n0.980839 0.994962 0.768047 Ti\n-0.000180 0.500846 0.269871 Ti\n0.241529 0.966471 0.022717 Ti\n0.236734 0.978692 0.521222 Ti\n0.241692 0.473819 0.013143 Ti\n0.261234 0.248393 0.939995 Ti\n0.267828 0.234123 0.456744 Ti\n0.264555 0.738097 0.943881 Ti\n0.987471 0.255657 0.279282 Ti\n0.997109 0.257011 0.782494 Ti\n0.005172 0.752086 0.277564 Ti\n0.991312 0.495568 0.758522 Mn\n0.503337 0.989486 0.224723 Mn\n0.500144 0.990960 0.728179 Mn\n0.503375 0.506829 0.237742 Mn\n0.491354 0.494808 0.726017 Mn\n0.226941 0.525351 0.504893 Mn\n0.743121 0.000219 0.992620 Mn\n0.740164 0.000055 0.493727 Mn\n0.753493 0.503557 0.003618 Mn\n0.740281 0.502805 0.503702 Mn\n0.275455 0.733067 0.444508 Mn\n0.747119 0.250103 0.007280 Mn\n0.742953 0.251254 0.506081 Mn\n0.754582 0.748813 0.997835 Mn\n0.751624 0.749795 0.500880 Mn\n0.992350 0.755562 0.770210 Mn\n0.506077 0.253485 0.253577 Mn\n0.500896 0.254652 0.751774 Mn\n0.509334 0.741495 0.247049 Mn\n0.495997 0.746532 0.748276 Mn\n0.571226 0.246040 0.093483 O\n0.570441 0.251960 0.591916 O\n0.601172 0.756459 0.093769 O\n0.553914 0.753712 0.583474 O\n0.389597 0.186789 0.369192 O\n0.385828 0.189095 0.875916 O\n0.399716 0.659717 0.338828 O\n0.393664 0.683773 0.883548 O\n0.910152 0.244541 0.411732 O\n0.919179 0.238215 0.915330 O\n0.933965 0.738502 0.415728 O\n0.909423 0.744156 0.925418 O\n0.160924 0.246236 0.330253 O\n0.176222 0.258506 0.800491 O\n0.175337 0.752111 0.287153 O\n0.182533 0.752637 0.806658 O\n0.655674 0.230575 0.346326 O\n0.655426 0.236820 0.844780 O\n0.665168 0.727151 0.348142 O\n0.652687 0.723501 0.838747 O\n0.874445 0.271192 0.159638 O\n0.890029 0.265143 0.657691 O\n0.888410 0.780349 0.166749 O\n0.857816 0.778763 0.643221 O\n0.357789 0.521601 0.111807 O\n0.346414 0.520213 0.641611 O\n0.353647 0.016168 0.119402 O\n0.346663 0.019102 0.633027 O\n0.869882 0.480351 0.163660 O\n0.838637 0.477304 0.647862 O\n0.860551 0.971912 0.164949 O\n0.858798 0.977126 0.666448 O\n0.200147 0.013983 0.372503 O\n0.225140 0.006465 0.875927 O\n0.166411 0.513229 0.339086 O\n0.214726 0.502159 0.863451 O\n0.626093 0.031663 0.339341 O\n0.628878 0.033635 0.838416 O\n0.648351 0.525045 0.351429 O\n0.621594 0.516028 0.839460 O\n0.897224 0.011694 0.403102 O\n0.899536 0.013271 0.908279 O\n0.912724 0.516009 0.400740 O\n0.895620 0.512246 0.901585 O\n0.108067 0.475751 0.098157 O\n0.092756 0.477613 0.618510 O\n0.107793 0.975717 0.111381 O\n0.103962 0.969852 0.611829 O\n0.611725 0.500630 0.099441 O\n0.578843 0.498622 0.586434 O\n0.597759 0.987428 0.077997 O\n0.594473 0.986070 0.580507 O\n0.019240 0.375818 0.294371 O\n0.011956 0.375635 0.807461 O\n0.029935 0.883218 0.311513 O\n0.033944 0.887563 0.813942 O\n0.467451 0.381833 0.290808 O\n0.440994 0.377440 0.785805 O\n0.456745 0.867003 0.281270 O\n0.449009 0.871929 0.793606 O\n0.001532 0.122750 0.236169 O\n0.020526 0.118688 0.750702 O\n0.003798 0.627376 0.227484 O\n0.997345 0.620780 0.739192 O\n0.175234 0.181261 0.031206 O\n0.200570 0.161392 0.557540 O\n0.181672 0.665533 0.030384 O\n0.182810 0.652925 0.543274 O\n0.758874 0.121214 0.041715 O\n0.752672 0.122478 0.543313 O\n0.765869 0.627616 0.042061 O\n0.757644 0.628142 0.543587 O\n0.300675 0.340843 0.514890 O\n0.287246 0.354515 0.020679 O\n0.289243 0.867553 0.493704 O\n0.288639 0.850194 0.013873 O\n0.741460 0.379262 0.467339 O\n0.748099 0.379149 0.974397 O\n0.744276 0.873953 0.455578 O\n0.744052 0.874568 0.956894 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.692404847870864,
"density_atomic": 0.07234904401172564,
"volume": 1990.3511092235285,
"volume_molar": 8.3237323205321,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O80",
"formula_reduced": "SrCa7Ti3Mn5O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1158.42475697,
"energy_per_atom": -8.044616367847222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1070.10475697,
"band_gap": 0.4525000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.9999971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.425000Z",
"spacegroup": 1
},
{
"id": "mp-1198359",
"created_at": "2022-09-04T14:44:25.616224Z",
"structure_string": "Sn4 H72 W12 C16 N24 O48\n1.0\n0.000000 -10.468620 -0.000000\n9.970025 -5.234310 -6.969731\n9.926376 -5.234310 13.137206\nSn H W C N O\n4 72 12 16 24 48\ndirect\n0.135804 0.182695 0.909734 Sn\n0.228232 0.317305 0.590266 Sn\n0.864196 0.817305 0.090266 Sn\n0.771768 0.682695 0.409734 Sn\n0.822491 0.147013 0.657431 H\n0.626935 0.352987 0.842569 H\n0.177509 0.852987 0.342569 H\n0.373065 0.647013 0.157431 H\n0.008582 0.112928 0.648895 H\n0.770405 0.387072 0.851105 H\n0.991418 0.887072 0.351105 H\n0.229595 0.612928 0.148895 H\n0.704451 0.029545 0.740265 H\n0.474261 0.470455 0.759735 H\n0.295549 0.970455 0.259735 H\n0.525739 0.529545 0.240265 H\n0.800282 0.923762 0.798468 H\n0.522512 0.576238 0.701532 H\n0.199718 0.076238 0.201532 H\n0.477488 0.423762 0.298468 H\n0.130575 0.965314 0.719659 H\n0.815548 0.534686 0.780341 H\n0.869425 0.034686 0.280341 H\n0.184452 0.465314 0.219659 H\n0.048994 0.876798 0.779067 H\n0.704859 0.623202 0.720933 H\n0.951006 0.123202 0.220933 H\n0.295141 0.376798 0.279067 H\n0.290840 0.723060 0.873225 H\n0.887125 0.776940 0.626775 H\n0.709160 0.276940 0.126775 H\n0.112875 0.223060 0.373225 H\n0.340418 0.822476 0.806658 H\n0.969552 0.677524 0.693342 H\n0.659582 0.177524 0.193342 H\n0.030448 0.322476 0.306658 H\n0.424775 0.632180 0.967244 H\n0.024199 0.867820 0.532756 H\n0.575225 0.367820 0.032756 H\n0.975801 0.132180 0.467244 H\n0.577225 0.660286 0.965780 H\n0.203291 0.839714 0.534220 H\n0.422775 0.339714 0.034220 H\n0.796709 0.160286 0.465780 H\n0.634600 0.799509 0.876044 H\n0.310152 0.700491 0.623956 H\n0.365400 0.200491 0.123956 H\n0.689848 0.299509 0.376044 H\n0.531789 0.863762 0.808155 H\n0.203706 0.636238 0.691845 H\n0.468211 0.136238 0.191845 H\n0.796294 0.363762 0.308155 H\n0.901028 0.199659 0.866346 H\n0.967033 0.300341 0.633654 H\n0.098972 0.800341 0.133654 H\n0.032967 0.699659 0.366346 H\n0.963769 0.074425 0.922956 H\n0.961151 0.425575 0.577044 H\n0.036231 0.925575 0.077044 H\n0.038849 0.574425 0.422956 H\n0.856991 0.200880 0.975845 H\n0.033716 0.299120 0.524155 H\n0.143009 0.799120 0.024155 H\n0.966284 0.700880 0.475845 H\n0.330006 0.110111 0.998099 H\n0.438216 0.389889 0.501901 H\n0.669994 0.889889 0.001901 H\n0.561784 0.610111 0.498099 H\n0.267165 0.003620 0.994900 H\n0.265685 0.496380 0.505100 H\n0.732835 0.996380 0.005100 H\n0.734315 0.503620 0.494900 H\n0.394307 0.033075 0.907447 H\n0.334829 0.466925 0.592553 H\n0.605693 0.966925 0.092553 H\n0.665171 0.533075 0.407447 H\n0.868666 0.464063 0.981008 W\n0.313737 0.035937 0.518992 W\n0.131334 0.535937 0.018992 W\n0.686263 0.964063 0.481008 W\n0.958269 0.683893 0.882619 W\n0.524781 0.816107 0.617381 W\n0.041731 0.316107 0.117381 W\n0.475219 0.183893 0.382619 W\n0.132413 0.435402 0.799389 W\n0.367205 0.064598 0.700611 W\n0.867587 0.564598 0.200611 W\n0.632795 0.935402 0.299389 W\n0.916223 0.012725 0.726208 C\n0.655156 0.487275 0.773792 C\n0.083777 0.987275 0.273792 C\n0.344844 0.512725 0.226208 C\n0.459088 0.755677 0.888677 C\n0.103443 0.744323 0.611323 C\n0.540912 0.244323 0.111323 C\n0.896557 0.255677 0.388677 C\n0.937777 0.163384 0.920638 C\n0.021799 0.336616 0.579362 C\n0.062223 0.836616 0.079362 C\n0.978201 0.663384 0.420638 C\n0.302501 0.068297 0.959397 C\n0.330195 0.431703 0.540603 C\n0.697499 0.931703 0.040603 C\n0.669805 0.568297 0.459397 C\n0.914637 0.099510 0.674133 N\n0.688279 0.400490 0.825867 N\n0.085363 0.900490 0.325867 N\n0.311721 0.599510 0.174133 N\n0.796935 0.990545 0.758734 N\n0.546214 0.509455 0.741266 N\n0.203065 0.009455 0.241266 N\n0.453786 0.490545 0.258734 N\n0.038788 0.949622 0.746074 N\n0.734484 0.550378 0.753926 N\n0.961212 0.050378 0.253926 N\n0.265516 0.449622 0.246074 N\n0.348883 0.772859 0.857777 N\n0.979519 0.727141 0.642223 N\n0.651117 0.227141 0.142223 N\n0.020481 0.272859 0.357777 N\n0.481567 0.683374 0.951296 N\n0.116237 0.816626 0.548704 N\n0.518433 0.316626 0.048704 N\n0.883763 0.183374 0.451296 N\n0.542419 0.814801 0.859004 N\n0.216225 0.685199 0.640996 N\n0.457581 0.185199 0.140996 N\n0.783775 0.314801 0.359004 N\n0.711030 0.433498 0.023488 O\n0.168016 0.066502 0.476513 O\n0.288970 0.566502 0.976513 O\n0.831984 0.933498 0.523487 O\n0.104275 0.728613 0.832952 O\n0.665839 0.771387 0.667048 O\n0.895725 0.271387 0.167048 O\n0.334161 0.228613 0.332952 O\n0.288005 0.470310 0.762719 O\n0.521035 0.029690 0.737281 O\n0.711995 0.529690 0.237281 O\n0.478965 0.970310 0.262719 O\n0.792791 0.612676 0.954172 O\n0.359639 0.887324 0.545828 O\n0.207209 0.387324 0.045828 O\n0.640361 0.112676 0.454172 O\n0.932692 0.413188 0.874864 O\n0.220744 0.086812 0.625136 O\n0.067308 0.586812 0.125136 O\n0.779256 0.913188 0.374864 O\n0.986989 0.591990 0.795565 O\n0.374544 0.908010 0.704435 O\n0.013011 0.408010 0.204435 O\n0.625456 0.091990 0.295565 O\n0.078328 0.510384 0.921242 O\n0.509954 0.989616 0.578758 O\n0.921672 0.489616 0.078758 O\n0.490046 0.010384 0.421242 O\n0.023155 0.311760 0.006686 O\n0.341601 0.188240 0.493314 O\n0.976845 0.688240 0.993314 O\n0.658399 0.811760 0.506686 O\n0.807706 0.805121 0.870206 O\n0.483033 0.694879 0.629794 O\n0.192294 0.194879 0.129794 O\n0.516967 0.305121 0.370206 O\n0.111730 0.398048 0.708077 O\n0.217856 0.101952 0.791923 O\n0.888270 0.601952 0.291923 O\n0.782144 0.898048 0.208077 O\n0.217811 0.295984 0.846819 O\n0.360614 0.204016 0.653181 O\n0.782189 0.704016 0.153181 O\n0.639386 0.795984 0.346819 O\n0.520850 0.258269 0.839775 O\n0.618894 0.241731 0.660225 O\n0.479150 0.741731 0.160225 O\n0.381106 0.758269 0.339775 O\n",
"nsites": 176,
"nelements": 6,
"elements": [
"Sn",
"H",
"W",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Sn-W",
"density": 3.2092983756224958,
"density_atomic": 0.08399252545677045,
"volume": 2095.4245516832834,
"volume_molar": 7.169853183066266,
"formula_full": "Sn4 H72 W12 C16 N24 O48",
"formula_reduced": "SnH18W3C4(NO2)6",
"formula_anonymous": "AB3C4D6E12F18",
"energy": -1157.79853316,
"energy_per_atom": -6.578400756590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1062.90253316,
"band_gap": 0.1794,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9974519,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.057000Z",
"spacegroup": 15
},
{
"id": "mp-1247617",
"created_at": "2022-09-04T14:44:10.223223Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O88\n1.0\n10.863074 -0.023064 -0.060379\n-0.031841 15.279474 0.047636\n-0.059320 0.033826 10.816441\nSr Ca Mn Al O\n4 28 24 8 88\ndirect\n0.005879 0.118257 0.501385 Sr\n0.499648 0.367650 0.005116 Sr\n0.237320 0.377365 0.254028 Sr\n0.256141 0.118430 0.254455 Sr\n0.022874 0.118498 0.985469 Ca\n0.020992 0.627654 0.500332 Ca\n0.020574 0.626906 0.996850 Ca\n0.525657 0.126832 0.507307 Ca\n0.528133 0.121481 0.974161 Ca\n0.520956 0.625585 0.499579 Ca\n0.527785 0.629849 0.998396 Ca\n0.479319 0.383347 0.511275 Ca\n0.496094 0.875601 0.979309 Ca\n0.482117 0.871900 0.510543 Ca\n0.971200 0.382189 0.000068 Ca\n0.974112 0.388413 0.506589 Ca\n0.981788 0.874901 0.010339 Ca\n0.974205 0.872593 0.507411 Ca\n0.235982 0.380290 0.740899 Ca\n0.222916 0.879467 0.245789 Ca\n0.237327 0.876213 0.757493 Ca\n0.735564 0.389142 0.251877 Ca\n0.729678 0.373672 0.749619 Ca\n0.743085 0.866911 0.244786 Ca\n0.727209 0.874776 0.742776 Ca\n0.276715 0.117166 0.739430 Ca\n0.265625 0.621356 0.258302 Ca\n0.258481 0.630477 0.746225 Ca\n0.748757 0.120012 0.252835 Ca\n0.765500 0.118660 0.755619 Ca\n0.777148 0.626337 0.254111 Ca\n0.775108 0.624554 0.758526 Ca\n0.995319 0.992636 0.253436 Mn\n0.998752 0.995773 0.755795 Mn\n0.998955 0.503234 0.252008 Mn\n0.005307 0.500264 0.752963 Mn\n0.498833 0.504327 0.246786 Mn\n0.505907 0.501245 0.741288 Mn\n0.258066 0.001412 0.001763 Mn\n0.247711 0.501355 0.502730 Mn\n0.751760 0.996794 0.994333 Mn\n0.743698 0.998982 0.500993 Mn\n0.750369 0.502613 0.003539 Mn\n0.750784 0.502396 0.499616 Mn\n0.249677 0.745079 0.994537 Mn\n0.251338 0.753610 0.497352 Mn\n0.756804 0.244011 0.003884 Mn\n0.750823 0.251379 0.504478 Mn\n0.752095 0.750276 0.998408 Mn\n0.752289 0.747594 0.501971 Mn\n0.992805 0.249923 0.756810 Mn\n0.004160 0.747416 0.252826 Mn\n0.000045 0.751267 0.749715 Mn\n0.501330 0.248333 0.744235 Mn\n0.509500 0.747051 0.256888 Mn\n0.499604 0.748870 0.749112 Mn\n0.511508 0.978264 0.225978 Al\n0.498590 0.998175 0.742228 Al\n0.230540 0.993643 0.516775 Al\n0.231846 0.496950 0.016505 Al\n0.251592 0.253179 0.950704 Al\n0.278187 0.241840 0.483836 Al\n0.978675 0.267724 0.278696 Al\n0.520965 0.263332 0.275899 Al\n0.116378 0.769492 0.113310 O\n0.104091 0.769949 0.600563 O\n0.560990 0.234727 0.125387 O\n0.607171 0.274378 0.604559 O\n0.601231 0.769208 0.102157 O\n0.600468 0.763281 0.601503 O\n0.392571 0.227281 0.363659 O\n0.397366 0.229523 0.886048 O\n0.391525 0.727628 0.390091 O\n0.400320 0.731152 0.899154 O\n0.887112 0.232148 0.400797 O\n0.902915 0.235342 0.901562 O\n0.897164 0.728747 0.397588 O\n0.895985 0.728423 0.895847 O\n0.124456 0.230313 0.331670 O\n0.155918 0.236622 0.817567 O\n0.149302 0.729707 0.353136 O\n0.142785 0.732667 0.850226 O\n0.649229 0.231229 0.362875 O\n0.648124 0.232846 0.854994 O\n0.654328 0.726237 0.358891 O\n0.645529 0.730227 0.851727 O\n0.362267 0.262974 0.631850 O\n0.350500 0.769374 0.646404 O\n0.885843 0.250020 0.144675 O\n0.866285 0.276770 0.639532 O\n0.858780 0.768120 0.142465 O\n0.855079 0.772613 0.646788 O\n0.365476 0.482748 0.124777 O\n0.356382 0.481461 0.643203 O\n0.365605 0.999092 0.157598 O\n0.360040 0.988222 0.629045 O\n0.856808 0.482482 0.145703 O\n0.857522 0.479276 0.649225 O\n0.856437 0.982036 0.142865 O\n0.861234 0.979540 0.646423 O\n0.136772 0.010238 0.367834 O\n0.149687 0.023001 0.862952 O\n0.146768 0.516849 0.354892 O\n0.164115 0.513082 0.858801 O\n0.581081 0.040694 0.342670 O\n0.644073 0.012873 0.852434 O\n0.645329 0.523616 0.352574 O\n0.633728 0.520213 0.864777 O\n0.395070 0.016187 0.888362 O\n0.390461 0.514412 0.394107 O\n0.874303 0.023294 0.377904 O\n0.895505 0.017968 0.896287 O\n0.898276 0.523362 0.395624 O\n0.899174 0.514785 0.896672 O\n0.099925 0.478771 0.110732 O\n0.107777 0.481805 0.607458 O\n0.107925 0.996224 0.114019 O\n0.104380 0.978517 0.617684 O\n0.611240 0.485832 0.113726 O\n0.612251 0.483200 0.599195 O\n0.610710 0.978474 0.098500 O\n0.603853 0.983495 0.602712 O\n0.998789 0.381148 0.289190 O\n0.018965 0.374544 0.783629 O\n0.005734 0.867277 0.287910 O\n0.016331 0.874727 0.797214 O\n0.504813 0.378394 0.283025 O\n0.500554 0.377077 0.780238 O\n0.500243 0.870158 0.284442 O\n0.504717 0.873996 0.771763 O\n0.500854 0.124853 0.718377 O\n0.480800 0.627871 0.208195 O\n0.477288 0.623569 0.721168 O\n0.987804 0.127589 0.722953 O\n0.995498 0.623490 0.209743 O\n0.995453 0.624661 0.715005 O\n0.214110 0.170863 0.053454 O\n0.245694 0.126022 0.517334 O\n0.248667 0.620475 0.034492 O\n0.239403 0.624388 0.535790 O\n0.741787 0.120974 0.034593 O\n0.742036 0.127438 0.542192 O\n0.743448 0.627157 0.037454 O\n0.743654 0.624758 0.545119 O\n0.239774 0.359860 0.481908 O\n0.250762 0.366237 0.988849 O\n0.264976 0.879126 0.458924 O\n0.276437 0.867197 0.990410 O\n0.760209 0.378065 0.460467 O\n0.749639 0.370866 0.981324 O\n0.752699 0.874841 0.459372 O\n0.761982 0.873917 0.958443 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.083676567203347,
"density_atomic": 0.08466763395503421,
"volume": 1795.255080361937,
"volume_molar": 7.112683417134669,
"formula_full": "Sr4 Ca28 Mn24 Al8 O88",
"formula_reduced": "SrCa7Mn6Al2O22",
"formula_anonymous": "AB2C6D7E22",
"energy": -1157.3303988500002,
"energy_per_atom": -7.614015781907896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1056.84239885,
"band_gap": 0.0388999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.451000Z",
"spacegroup": 1
},
{
"id": "mp-1099762",
"created_at": "2022-09-04T14:46:05.610718Z",
"structure_string": "Sr20 Ca12 Ti12 Mn20 O80\n1.0\n-0.008374 -0.025774 11.109796\n11.300359 0.006719 -0.008596\n-5.637269 15.767591 -5.585675\nSr Ca Ti Mn O\n20 12 12 20 80\ndirect\n0.306358 0.062371 0.610370 Sr\n0.303132 0.558098 0.610789 Sr\n0.809457 0.062711 0.610110 Sr\n0.813835 0.561830 0.612349 Sr\n0.191732 0.433722 0.384640 Sr\n0.195695 0.439238 0.891969 Sr\n0.697401 0.437433 0.384967 Sr\n0.697601 0.934507 0.384130 Sr\n0.695559 0.937706 0.888925 Sr\n0.061426 0.300178 0.611223 Sr\n0.059910 0.802229 0.613122 Sr\n0.558545 0.300291 0.612180 Sr\n0.560926 0.801978 0.612483 Sr\n0.442641 0.199769 0.384553 Sr\n0.443051 0.202110 0.889599 Sr\n0.446565 0.697536 0.384074 Sr\n0.445383 0.700148 0.889534 Sr\n0.947658 0.198074 0.385196 Sr\n0.949901 0.205022 0.892063 Sr\n0.944441 0.698116 0.383364 Sr\n0.300261 0.069187 0.109692 Ca\n0.299173 0.561732 0.111458 Ca\n0.801994 0.067439 0.107518 Ca\n0.805410 0.566952 0.109368 Ca\n0.184473 0.935776 0.387126 Ca\n0.196598 0.935821 0.893914 Ca\n0.697644 0.439966 0.892774 Ca\n0.056890 0.292075 0.110233 Ca\n0.049852 0.797306 0.113062 Ca\n0.548066 0.289575 0.108395 Ca\n0.556007 0.795661 0.110171 Ca\n0.946899 0.705427 0.895083 Ca\n0.004147 0.000102 0.000265 Ti\n0.004650 0.501104 0.004595 Ti\n0.502629 0.999839 0.003832 Ti\n0.499672 0.999235 0.496389 Ti\n0.506465 0.506250 0.007105 Ti\n0.503125 0.499672 0.499745 Ti\n0.254237 0.753645 0.009490 Ti\n0.252027 0.749838 0.498141 Ti\n0.750705 0.254015 0.001128 Ti\n0.753941 0.249154 0.497123 Ti\n0.756189 0.749909 0.001803 Ti\n0.755635 0.749656 0.499152 Ti\n0.002768 0.997186 0.496424 Mn\n0.001485 0.499578 0.497094 Mn\n0.256583 0.249829 0.003395 Mn\n0.250807 0.247477 0.497761 Mn\n0.104684 0.090265 0.244433 Mn\n0.112266 0.094491 0.756059 Mn\n0.109945 0.592983 0.245609 Mn\n0.111336 0.603968 0.758356 Mn\n0.604543 0.091419 0.244754 Mn\n0.612771 0.101946 0.751199 Mn\n0.608771 0.589432 0.244334 Mn\n0.617766 0.594785 0.752837 Mn\n0.356843 0.401136 0.246306 Mn\n0.369175 0.405350 0.754069 Mn\n0.354961 0.904271 0.247498 Mn\n0.363320 0.904860 0.752824 Mn\n0.853495 0.399042 0.240455 Mn\n0.860218 0.408447 0.754540 Mn\n0.857374 0.902313 0.242233 Mn\n0.867010 0.903316 0.752424 Mn\n0.122121 0.114906 0.492216 O\n0.123725 0.110672 0.990729 O\n0.125329 0.622676 0.491377 O\n0.126112 0.626259 0.989129 O\n0.625138 0.123666 0.490902 O\n0.628493 0.126463 0.991626 O\n0.627022 0.623432 0.491838 O\n0.631341 0.619866 0.988720 O\n0.135452 0.387163 0.018103 O\n0.123763 0.380297 0.502543 O\n0.142373 0.879948 0.018786 O\n0.134512 0.875686 0.505838 O\n0.641502 0.382527 0.016255 O\n0.632772 0.377100 0.505339 O\n0.641620 0.878551 0.016764 O\n0.634827 0.875127 0.506048 O\n0.374005 0.109977 0.487457 O\n0.377146 0.110623 0.990624 O\n0.375648 0.620917 0.490838 O\n0.380181 0.620230 0.992449 O\n0.874526 0.121336 0.492976 O\n0.878379 0.118627 0.993376 O\n0.875984 0.621078 0.492393 O\n0.877670 0.618173 0.988500 O\n0.395255 0.390459 0.016451 O\n0.384794 0.383417 0.504837 O\n0.390607 0.884118 0.017189 O\n0.383973 0.877750 0.506281 O\n0.889431 0.390151 0.018776 O\n0.880454 0.379196 0.505016 O\n0.891646 0.883346 0.016103 O\n0.881960 0.877457 0.504832 O\n0.082277 0.089299 0.130086 O\n0.079526 0.081601 0.642135 O\n0.082860 0.602124 0.126557 O\n0.075211 0.589888 0.644146 O\n0.586418 0.094071 0.124742 O\n0.574023 0.081908 0.624292 O\n0.589470 0.598194 0.125604 O\n0.577636 0.581118 0.626725 O\n0.446331 0.421061 0.371930 O\n0.454026 0.417766 0.874303 O\n0.450983 0.916209 0.371441 O\n0.456127 0.914305 0.878310 O\n0.930195 0.417172 0.355500 O\n0.952039 0.416337 0.878268 O\n0.947976 0.910221 0.361360 O\n0.955180 0.905604 0.878034 O\n0.329463 0.281784 0.126358 O\n0.324228 0.305200 0.636480 O\n0.331003 0.777683 0.126935 O\n0.322118 0.794053 0.626574 O\n0.832319 0.285418 0.127249 O\n0.822697 0.301171 0.628261 O\n0.835413 0.778327 0.124366 O\n0.826180 0.795069 0.626664 O\n0.181694 0.193130 0.359471 O\n0.193742 0.208720 0.873351 O\n0.194868 0.709520 0.371326 O\n0.199665 0.715672 0.874971 O\n0.693545 0.202706 0.371601 O\n0.703932 0.221745 0.879431 O\n0.695051 0.699377 0.370028 O\n0.708165 0.713463 0.876440 O\n0.415347 0.071072 0.239034 O\n0.429964 0.074072 0.752400 O\n0.422035 0.566300 0.238745 O\n0.434828 0.566882 0.751498 O\n0.923406 0.072338 0.237531 O\n0.935785 0.075391 0.753122 O\n0.921678 0.558617 0.238136 O\n0.936318 0.584925 0.762065 O\n0.169045 0.418415 0.239898 O\n0.188986 0.443880 0.755218 O\n0.168637 0.924960 0.248120 O\n0.183036 0.934633 0.762371 O\n0.672425 0.412730 0.236789 O\n0.677597 0.424529 0.759587 O\n0.670055 0.919572 0.238958 O\n0.686709 0.936081 0.753472 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.353324069626361,
"density_atomic": 0.07278869856420354,
"volume": 1978.3290928465256,
"volume_molar": 8.273455740781172,
"formula_full": "Sr20 Ca12 Ti12 Mn20 O80",
"formula_reduced": "Sr5Ca3Ti3Mn5O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1156.8565107099998,
"energy_per_atom": -8.033725768819444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1068.53651071,
"band_gap": 0.1095000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.6568069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.074000Z",
"spacegroup": 1
},
{
"id": "mp-1214690",
"created_at": "2022-09-04T14:42:09.295002Z",
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"elements": [
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"updated_at": "2021-11-28T01:35:33.698000Z",
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},
{
"id": "mp-1080241",
"created_at": "2022-09-04T14:48:27.167102Z",
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"formula_full": "Li12 Ge6 S36 O126",
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"updated_at": "2021-11-28T01:39:13.305000Z",
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}
]
}