HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=12183",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=12181",
"results": [
{
"id": "mp-1099978",
"created_at": "2022-09-04T14:39:11.873871Z",
"structure_string": "La24 Sm8 Cr20 Fe12 O80\n1.0\n0.001962 -0.016969 11.119272\n11.544820 -0.012374 0.001880\n-5.791107 16.111096 -5.584821\nLa Sm Cr Fe O\n24 8 20 12 80\ndirect\n0.300390 0.062357 0.610753 La\n0.303063 0.566667 0.613512 La\n0.810279 0.062096 0.614491 La\n0.806095 0.567052 0.619310 La\n0.187132 0.436542 0.382974 La\n0.192621 0.438598 0.887519 La\n0.186909 0.932533 0.378443 La\n0.689841 0.436764 0.387485 La\n0.691710 0.935020 0.386317 La\n0.690922 0.934767 0.884587 La\n0.053271 0.304565 0.117906 La\n0.052531 0.299017 0.613124 La\n0.052484 0.801465 0.616520 La\n0.552177 0.298703 0.114009 La\n0.557738 0.302293 0.611606 La\n0.547728 0.802690 0.117149 La\n0.560233 0.799078 0.614789 La\n0.435858 0.190784 0.378546 La\n0.441085 0.201902 0.886829 La\n0.430991 0.696000 0.380512 La\n0.438899 0.698132 0.886031 La\n0.940297 0.198455 0.382570 La\n0.936339 0.194176 0.884805 La\n0.945366 0.696697 0.382740 La\n0.299556 0.059520 0.115353 Sm\n0.297620 0.563913 0.115330 Sm\n0.801004 0.064884 0.110079 Sm\n0.803521 0.567929 0.113537 Sm\n0.191513 0.938105 0.889418 Sm\n0.690084 0.433866 0.890397 Sm\n0.054561 0.803648 0.116441 Sm\n0.937691 0.701942 0.888240 Sm\n0.005079 -0.000139 0.002224 Cr\n0.002261 0.998521 0.498460 Cr\n0.000544 0.500688 0.996637 Cr\n0.001363 0.499210 0.499792 Cr\n0.500134 0.000438 0.000663 Cr\n0.503795 0.001952 0.502875 Cr\n0.501239 0.502305 0.002205 Cr\n0.500170 0.498821 0.498986 Cr\n0.249394 0.249941 0.000718 Cr\n0.254182 0.251314 0.501355 Cr\n0.247434 0.749964 0.999632 Cr\n0.253577 0.751856 0.501725 Cr\n0.753361 0.252049 0.001409 Cr\n0.750821 0.250432 0.499838 Cr\n0.753250 0.749762 0.001571 Cr\n0.750066 0.748730 0.497377 Cr\n0.119564 0.121240 0.248788 Cr\n0.116007 0.620092 0.240604 Cr\n0.372250 0.877215 0.253854 Cr\n0.878697 0.878192 0.756106 Cr\n0.115550 0.104165 0.752372 Fe\n0.111911 0.606465 0.753081 Fe\n0.617627 0.103108 0.247304 Fe\n0.607463 0.105732 0.746719 Fe\n0.615551 0.604364 0.247916 Fe\n0.615452 0.601479 0.753411 Fe\n0.363529 0.389861 0.246931 Fe\n0.362972 0.393708 0.746443 Fe\n0.365783 0.898657 0.752098 Fe\n0.857453 0.393820 0.247134 Fe\n0.860779 0.397475 0.757608 Fe\n0.862554 0.900374 0.245278 Fe\n0.118057 0.121225 0.481349 O\n0.113044 0.109880 0.974187 O\n0.116132 0.615664 0.479359 O\n0.105711 0.612988 0.968793 O\n0.611364 0.117773 0.479465 O\n0.615157 0.118100 0.978861 O\n0.610081 0.616491 0.475129 O\n0.615252 0.611979 0.974268 O\n0.133310 0.386095 0.021684 O\n0.137806 0.380549 0.521710 O\n0.134145 0.884445 0.026767 O\n0.137982 0.884890 0.527043 O\n0.635599 0.383958 0.020788 O\n0.638019 0.385763 0.524761 O\n0.637108 0.883133 0.026321 O\n0.637653 0.889761 0.522544 O\n0.368319 0.116137 0.484521 O\n0.359063 0.107163 0.972484 O\n0.363091 0.610046 0.476662 O\n0.361723 0.610547 0.975280 O\n0.864547 0.111584 0.479493 O\n0.867219 0.109657 0.980586 O\n0.863367 0.608488 0.473294 O\n0.861950 0.606011 0.970410 O\n0.383463 0.396712 0.027753 O\n0.387388 0.387143 0.524349 O\n0.379533 0.896871 0.025118 O\n0.391881 0.893105 0.526257 O\n0.882949 0.397943 0.021671 O\n0.886424 0.390346 0.524039 O\n0.891078 0.894030 0.028091 O\n0.886168 0.888296 0.520954 O\n0.090049 0.106014 0.125712 O\n0.095611 0.117984 0.643892 O\n0.084231 0.605052 0.117984 O\n0.100183 0.618325 0.644641 O\n0.612690 0.118995 0.142004 O\n0.581774 0.106291 0.631172 O\n0.613827 0.622198 0.143040 O\n0.601598 0.615103 0.645226 O\n0.452737 0.375949 0.356205 O\n0.463166 0.381246 0.853159 O\n0.446434 0.901141 0.379450 O\n0.462297 0.879378 0.857848 O\n0.956687 0.381293 0.354839 O\n0.950648 0.392286 0.871299 O\n0.955813 0.879661 0.355323 O\n0.960189 0.896078 0.879553 O\n0.352880 0.263795 0.140387 O\n0.328784 0.279857 0.629491 O\n0.342706 0.764513 0.135212 O\n0.350034 0.776941 0.643750 O\n0.855084 0.272905 0.141510 O\n0.844409 0.279049 0.647975 O\n0.866829 0.768533 0.142319 O\n0.838450 0.773792 0.634839 O\n0.203027 0.224408 0.376013 O\n0.212364 0.229901 0.858684 O\n0.202088 0.725095 0.362578 O\n0.208036 0.731642 0.858816 O\n0.706099 0.222975 0.358079 O\n0.708583 0.223193 0.854818 O\n0.696898 0.726082 0.357901 O\n0.719630 0.725287 0.857694 O\n0.425884 0.067160 0.243978 O\n0.417614 0.074863 0.748937 O\n0.422682 0.559909 0.242422 O\n0.423868 0.567830 0.749010 O\n0.901228 0.071751 0.243201 O\n0.924278 0.075215 0.750259 O\n0.901857 0.568660 0.244119 O\n0.925869 0.568630 0.758576 O\n0.178463 0.431065 0.250321 O\n0.173181 0.431154 0.749889 O\n0.159568 0.928970 0.245891 O\n0.177385 0.934403 0.757894 O\n0.669234 0.428844 0.250480 O\n0.667967 0.425227 0.755622 O\n0.677975 0.930235 0.251655 O\n0.657211 0.932399 0.749911 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.048643356237216,
"density_atomic": 0.06969009843370032,
"volume": 2066.2906673463003,
"volume_molar": 8.641314756828997,
"formula_full": "La24 Sm8 Cr20 Fe12 O80",
"formula_reduced": "La6Sm2Cr5Fe3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1250.80246536,
"energy_per_atom": -8.686128231666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1128.79046536,
"band_gap": 0.4553999999999991,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 127.9999981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.475000Z",
"spacegroup": 1
},
{
"id": "mp-1099892",
"created_at": "2022-09-04T14:47:30.296365Z",
"structure_string": "La24 Sm8 Cr12 Fe20 O80\n1.0\n0.001009 -0.005578 11.205510\n11.601070 -0.015383 0.000803\n-5.822930 15.993095 -5.610245\nLa Sm Cr Fe O\n24 8 12 20 80\ndirect\n0.298208 0.061507 0.611648 La\n0.302029 0.564037 0.614522 La\n0.803178 0.065667 0.613262 La\n0.801795 0.563306 0.617410 La\n0.184993 0.434830 0.385467 La\n0.181886 0.438854 0.886714 La\n0.184306 0.937229 0.384090 La\n0.686145 0.436054 0.386165 La\n0.693415 0.935011 0.388456 La\n0.686597 0.938059 0.886274 La\n0.052534 0.299187 0.113350 La\n0.052335 0.299122 0.609858 La\n0.051151 0.803056 0.616913 La\n0.548175 0.300681 0.113887 La\n0.554253 0.299703 0.612548 La\n0.548416 0.801702 0.115691 La\n0.551592 0.802638 0.615147 La\n0.440833 0.197566 0.384967 La\n0.435282 0.200124 0.886968 La\n0.433129 0.696369 0.380920 La\n0.432749 0.696281 0.884238 La\n0.938374 0.198843 0.385381 La\n0.939110 0.199754 0.887066 La\n0.933290 0.696662 0.384193 La\n0.293934 0.062850 0.112048 Sm\n0.296637 0.562921 0.112768 Sm\n0.797638 0.064354 0.115443 Sm\n0.800143 0.564490 0.113662 Sm\n0.185189 0.936441 0.887695 Sm\n0.684977 0.435877 0.887954 Sm\n0.049119 0.800047 0.114290 Sm\n0.936089 0.699774 0.886396 Sm\n0.996299 0.999055 0.002654 Cr\n0.994092 0.502883 0.999962 Cr\n0.998586 0.502665 0.500502 Cr\n0.496311 0.999442 0.001176 Cr\n0.498397 0.997467 0.498409 Cr\n0.497249 0.502815 0.001235 Cr\n0.498210 0.502009 0.499357 Cr\n0.245206 0.752606 0.002069 Cr\n0.248204 0.748639 0.499146 Cr\n0.747903 0.252251 0.002082 Cr\n0.747117 0.751090 0.001013 Cr\n0.747605 0.749358 0.500410 Cr\n0.002108 0.997982 0.499739 Fe\n0.250456 0.249375 0.999829 Fe\n0.253206 0.250123 0.498802 Fe\n0.752022 0.251297 0.499868 Fe\n0.111088 0.104845 0.249313 Fe\n0.112555 0.107184 0.752233 Fe\n0.110622 0.606230 0.246322 Fe\n0.112652 0.606781 0.751717 Fe\n0.612158 0.103577 0.250621 Fe\n0.614089 0.110552 0.751928 Fe\n0.611591 0.604066 0.246267 Fe\n0.616617 0.606064 0.753496 Fe\n0.359437 0.389472 0.244954 Fe\n0.363546 0.391669 0.748628 Fe\n0.360037 0.891589 0.247321 Fe\n0.362836 0.895541 0.752158 Fe\n0.860915 0.391466 0.246259 Fe\n0.858127 0.393946 0.750611 Fe\n0.861810 0.891402 0.248177 Fe\n0.866167 0.893860 0.752974 Fe\n0.112342 0.118046 0.477889 O\n0.112104 0.110897 0.978416 O\n0.109006 0.615535 0.473854 O\n0.102246 0.620534 0.973379 O\n0.610702 0.115651 0.477158 O\n0.607927 0.119591 0.979026 O\n0.607297 0.616905 0.473611 O\n0.608139 0.614810 0.972982 O\n0.130870 0.386078 0.020818 O\n0.133076 0.385749 0.520740 O\n0.132565 0.885141 0.031427 O\n0.135107 0.881033 0.524323 O\n0.632499 0.385632 0.024732 O\n0.632962 0.385661 0.520309 O\n0.634960 0.886706 0.029177 O\n0.637018 0.885843 0.525385 O\n0.360728 0.105326 0.474829 O\n0.355684 0.102902 0.972487 O\n0.358780 0.609125 0.473915 O\n0.357028 0.611211 0.977631 O\n0.865407 0.113224 0.481090 O\n0.859357 0.109847 0.976827 O\n0.859349 0.609974 0.475246 O\n0.853339 0.607434 0.970442 O\n0.381969 0.397025 0.026349 O\n0.385432 0.391166 0.521992 O\n0.378823 0.896473 0.027709 O\n0.383731 0.889488 0.523355 O\n0.880513 0.397688 0.027652 O\n0.885990 0.394667 0.525003 O\n0.883979 0.895701 0.032499 O\n0.883111 0.885079 0.520804 O\n0.116421 0.125553 0.147464 O\n0.090235 0.113736 0.640296 O\n0.115236 0.625950 0.143219 O\n0.110365 0.624117 0.646541 O\n0.615268 0.127087 0.148451 O\n0.604510 0.123458 0.644619 O\n0.619346 0.624981 0.144571 O\n0.608134 0.622765 0.646512 O\n0.458931 0.374839 0.351478 O\n0.467739 0.376635 0.854173 O\n0.461552 0.877091 0.353648 O\n0.467809 0.875253 0.856301 O\n0.957275 0.376862 0.353769 O\n0.963011 0.375751 0.854307 O\n0.952839 0.885296 0.361256 O\n0.971173 0.874304 0.856982 O\n0.344888 0.268009 0.135315 O\n0.338540 0.272869 0.636157 O\n0.361305 0.764557 0.144614 O\n0.358314 0.774894 0.645609 O\n0.862432 0.265822 0.143670 O\n0.836357 0.279913 0.637739 O\n0.869871 0.766290 0.146463 O\n0.858959 0.771607 0.645916 O\n0.204438 0.222191 0.361019 O\n0.208949 0.228149 0.862013 O\n0.209034 0.728370 0.353776 O\n0.214885 0.732289 0.857117 O\n0.706497 0.223327 0.362027 O\n0.715367 0.231465 0.858601 O\n0.709244 0.723349 0.354372 O\n0.724445 0.731608 0.855562 O\n0.419555 0.065021 0.243871 O\n0.423124 0.068601 0.749770 O\n0.421646 0.561087 0.241981 O\n0.427960 0.564258 0.749301 O\n0.920512 0.064563 0.245927 O\n0.925141 0.067210 0.750010 O\n0.921542 0.564177 0.243725 O\n0.928292 0.569081 0.756658 O\n0.175923 0.434562 0.250017 O\n0.174801 0.431405 0.748244 O\n0.170400 0.929183 0.245509 O\n0.178508 0.937535 0.757556 O\n0.674992 0.432308 0.249413 O\n0.671906 0.431192 0.755089 O\n0.678948 0.933962 0.252582 O\n0.678626 0.937031 0.751108 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.040123823863094,
"density_atomic": 0.06930840111420279,
"volume": 2077.670205704562,
"volume_molar": 8.688904466396547,
"formula_full": "La24 Sm8 Cr12 Fe20 O80",
"formula_reduced": "La6Sm2Cr3(FeO4)5",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1236.88127108,
"energy_per_atom": -8.589453271388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1112.81327108,
"band_gap": 0.9889,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 127.9999986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.141000Z",
"spacegroup": 1
},
{
"id": "mp-1100028",
"created_at": "2022-09-04T14:41:22.372575Z",
"structure_string": "La20 Sm12 Cr32 O80\n1.0\n0.051884 -0.017534 11.083660\n11.484338 0.007983 0.053052\n-5.757427 15.848170 -5.593469\nLa Sm Cr O\n20 12 32 80\ndirect\n0.310168 0.063085 0.617150 La\n0.310708 0.564277 0.617545 La\n0.808920 0.063603 0.618002 La\n0.810630 0.562171 0.617764 La\n0.192340 0.435489 0.382319 La\n0.186824 0.437299 0.881176 La\n0.192215 0.938209 0.381761 La\n0.691593 0.435310 0.380683 La\n0.694568 0.936681 0.381022 La\n0.058404 0.307144 0.119805 La\n0.061218 0.303073 0.617806 La\n0.059422 0.807416 0.619058 La\n0.559635 0.306010 0.620610 La\n0.441893 0.195310 0.380252 La\n0.441927 0.195425 0.882300 La\n0.443321 0.693758 0.381362 La\n0.440298 0.692906 0.881144 La\n0.941478 0.195590 0.380559 La\n0.939384 0.194276 0.881751 La\n0.943516 0.695325 0.382699 La\n0.303811 0.063348 0.114776 Sm\n0.306074 0.561319 0.112669 Sm\n0.802210 0.062321 0.114903 Sm\n0.803618 0.561926 0.114985 Sm\n0.189022 0.939244 0.885593 Sm\n0.692962 0.437473 0.885691 Sm\n0.687822 0.938327 0.883049 Sm\n0.056226 0.802679 0.114070 Sm\n0.555921 0.302863 0.116572 Sm\n0.553945 0.803164 0.114299 Sm\n0.556376 0.801694 0.614764 Sm\n0.940808 0.697765 0.885934 Sm\n0.003977 0.998683 0.999753 Cr\n0.003819 0.999605 0.499075 Cr\n0.005535 0.502915 0.001934 Cr\n0.004328 0.500484 0.500226 Cr\n0.505933 0.998449 0.000162 Cr\n0.505059 0.999332 0.499557 Cr\n0.508693 0.501516 0.002920 Cr\n0.505507 0.500538 0.500543 Cr\n0.256836 0.249561 0.000906 Cr\n0.254716 0.249408 0.498880 Cr\n0.255794 0.752382 0.001389 Cr\n0.255879 0.749901 0.499891 Cr\n0.755149 0.249906 0.001054 Cr\n0.753926 0.249834 0.499801 Cr\n0.757149 0.751038 0.001131 Cr\n0.753558 0.750164 0.500989 Cr\n0.118343 0.118210 0.247190 Cr\n0.121476 0.121125 0.751413 Cr\n0.120038 0.624770 0.248571 Cr\n0.117401 0.626151 0.752043 Cr\n0.618704 0.119749 0.247471 Cr\n0.620784 0.118261 0.750966 Cr\n0.619346 0.621871 0.248260 Cr\n0.626284 0.627124 0.752137 Cr\n0.371832 0.379770 0.248482 Cr\n0.374068 0.379236 0.751715 Cr\n0.370023 0.877505 0.247866 Cr\n0.372212 0.877197 0.751206 Cr\n0.868335 0.378500 0.247835 Cr\n0.869699 0.380199 0.751823 Cr\n0.870702 0.875734 0.246449 Cr\n0.868793 0.875436 0.751393 Cr\n0.118887 0.118070 0.478004 O\n0.114416 0.108386 0.975299 O\n0.119191 0.617116 0.480305 O\n0.114195 0.622990 0.977340 O\n0.617220 0.113957 0.476936 O\n0.616364 0.110804 0.975926 O\n0.616848 0.615692 0.479604 O\n0.621767 0.615886 0.977138 O\n0.142770 0.390436 0.027989 O\n0.139088 0.384633 0.521874 O\n0.141201 0.884972 0.027774 O\n0.139826 0.881759 0.521974 O\n0.642056 0.386324 0.031050 O\n0.639855 0.385743 0.524604 O\n0.642473 0.883503 0.029939 O\n0.637004 0.882077 0.525145 O\n0.367038 0.110184 0.476045 O\n0.363089 0.101209 0.972549 O\n0.368013 0.611653 0.476387 O\n0.367136 0.612366 0.978610 O\n0.865468 0.113548 0.476186 O\n0.860876 0.103014 0.972338 O\n0.866201 0.612485 0.477387 O\n0.865055 0.611586 0.972414 O\n0.395826 0.396503 0.028652 O\n0.389881 0.390230 0.520998 O\n0.390317 0.892364 0.027931 O\n0.391508 0.886219 0.521439 O\n0.887350 0.397888 0.025816 O\n0.887556 0.387109 0.520430 O\n0.891171 0.891258 0.028381 O\n0.884374 0.884162 0.520166 O\n0.086104 0.105151 0.124156 O\n0.074761 0.100323 0.625984 O\n0.084944 0.608978 0.126020 O\n0.072361 0.603376 0.626303 O\n0.585603 0.107333 0.124147 O\n0.575567 0.102609 0.624868 O\n0.587090 0.610356 0.126365 O\n0.573853 0.605646 0.626239 O\n0.451394 0.399238 0.375051 O\n0.463628 0.398965 0.877221 O\n0.446060 0.897655 0.372847 O\n0.464122 0.893155 0.875776 O\n0.947791 0.400163 0.374137 O\n0.952350 0.397011 0.876951 O\n0.943449 0.897914 0.371504 O\n0.955353 0.892250 0.874632 O\n0.338721 0.265974 0.125787 O\n0.326557 0.273621 0.625407 O\n0.333424 0.768724 0.125606 O\n0.336121 0.774437 0.625350 O\n0.830380 0.265218 0.124985 O\n0.825677 0.274350 0.625842 O\n0.837008 0.765978 0.124540 O\n0.823224 0.774537 0.626919 O\n0.198039 0.224627 0.372992 O\n0.201473 0.231214 0.875261 O\n0.194573 0.726236 0.373746 O\n0.202528 0.734289 0.876866 O\n0.695582 0.226171 0.373884 O\n0.701023 0.233293 0.875799 O\n0.693102 0.724737 0.373989 O\n0.708931 0.735703 0.876650 O\n0.414260 0.059554 0.244917 O\n0.421914 0.063142 0.750291 O\n0.415174 0.569152 0.244215 O\n0.431437 0.566034 0.749919 O\n0.913367 0.060525 0.245002 O\n0.920755 0.054934 0.750205 O\n0.916534 0.567974 0.245606 O\n0.918976 0.572471 0.755433 O\n0.172837 0.443553 0.250934 O\n0.173872 0.443272 0.750471 O\n0.166009 0.926914 0.245130 O\n0.169048 0.933826 0.755153 O\n0.666186 0.434725 0.245656 O\n0.672622 0.434599 0.755520 O\n0.667000 0.925824 0.244571 O\n0.666045 0.921104 0.749414 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"La",
"Sm",
"Cr",
"O"
],
"chemical_system": "Cr-La-O-Sm",
"density": 6.197284157854546,
"density_atomic": 0.07140617722142271,
"volume": 2016.632252325619,
"volume_molar": 8.433641169903273,
"formula_full": "La20 Sm12 Cr32 O80",
"formula_reduced": "La5Sm3Cr8O20",
"formula_anonymous": "A3B5C8D20",
"energy": -1269.4834113000002,
"energy_per_atom": -8.815857022916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1150.5554113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 127.9999987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.818000Z",
"spacegroup": 1
},
{
"id": "mp-1100047",
"created_at": "2022-09-04T14:42:09.697298Z",
"structure_string": "La20 Sm12 Cr28 Fe4 O80\n1.0\n-0.081857 -0.019558 11.076929\n11.499393 -0.008576 -0.082779\n-5.720785 15.806482 -5.525222\nLa Sm Cr Fe O\n20 12 28 4 80\ndirect\n0.307499 0.062624 0.613089 La\n0.310912 0.561992 0.611653 La\n0.810244 0.062954 0.618517 La\n0.807976 0.565555 0.619915 La\n0.189625 0.433964 0.381382 La\n0.185271 0.437933 0.883049 La\n0.190626 0.934788 0.381317 La\n0.690080 0.436962 0.380136 La\n0.687761 0.934986 0.379027 La\n0.057850 0.307124 0.121179 La\n0.056350 0.297638 0.614896 La\n0.054497 0.808095 0.616887 La\n0.562405 0.300559 0.617222 La\n0.437363 0.193518 0.379029 La\n0.447733 0.198982 0.886551 La\n0.437597 0.691265 0.378251 La\n0.452093 0.700711 0.890058 La\n0.942408 0.199766 0.381705 La\n0.938635 0.191997 0.880061 La\n0.944672 0.693699 0.381483 La\n0.305224 0.062989 0.115868 Sm\n0.306401 0.563347 0.115707 Sm\n0.795789 0.062340 0.114140 Sm\n0.797749 0.559356 0.114903 Sm\n0.187359 0.940268 0.887305 Sm\n0.697537 0.435646 0.887356 Sm\n0.691626 0.935458 0.883767 Sm\n0.057375 0.800821 0.113473 Sm\n0.552684 0.302836 0.117294 Sm\n0.545883 0.802143 0.116377 Sm\n0.560365 0.800470 0.614009 Sm\n0.935213 0.697269 0.883517 Sm\n0.005472 0.000219 0.001654 Cr\n0.001654 0.998291 0.496526 Cr\n0.005841 0.502050 0.001214 Cr\n0.004645 0.503876 0.504253 Cr\n0.504400 0.999505 0.998050 Cr\n0.506294 0.997115 0.499823 Cr\n0.505554 0.499177 0.999136 Cr\n0.506335 0.499919 0.500499 Cr\n0.254076 0.250506 0.000286 Cr\n0.256117 0.250814 0.501348 Cr\n0.251827 0.750933 0.997381 Cr\n0.258814 0.750676 0.503176 Cr\n0.757139 0.247793 0.001246 Cr\n0.752432 0.250922 0.498757 Cr\n0.760293 0.749425 0.004000 Cr\n0.752967 0.750088 0.499623 Cr\n0.115514 0.117893 0.246373 Cr\n0.128538 0.122571 0.753851 Cr\n0.119527 0.625032 0.248208 Cr\n0.620759 0.122321 0.248678 Cr\n0.619492 0.117867 0.751026 Cr\n0.621662 0.624192 0.248849 Cr\n0.618465 0.621316 0.752392 Cr\n0.370913 0.377358 0.248393 Cr\n0.363540 0.876697 0.247802 Cr\n0.867134 0.380005 0.248425 Cr\n0.867955 0.378992 0.751530 Cr\n0.867967 0.873796 0.751966 Cr\n0.117634 0.611765 0.752766 Fe\n0.367530 0.397250 0.751380 Fe\n0.370170 0.893457 0.751144 Fe\n0.862707 0.887987 0.243181 Fe\n0.116294 0.116883 0.478055 O\n0.114395 0.112682 0.973719 O\n0.121698 0.619449 0.485643 O\n0.108753 0.618967 0.971372 O\n0.614747 0.114907 0.475296 O\n0.620903 0.109402 0.973055 O\n0.615086 0.616628 0.477329 O\n0.624621 0.609442 0.974832 O\n0.141408 0.389691 0.025915 O\n0.135152 0.389863 0.523481 O\n0.138751 0.885950 0.025265 O\n0.142488 0.877778 0.521838 O\n0.640718 0.372458 0.025655 O\n0.639894 0.387417 0.524224 O\n0.641071 0.871854 0.026937 O\n0.640538 0.881509 0.525563 O\n0.370802 0.104478 0.481439 O\n0.357510 0.111668 0.971599 O\n0.369395 0.610855 0.481801 O\n0.362292 0.617041 0.976238 O\n0.863026 0.118296 0.476002 O\n0.864139 0.103032 0.973249 O\n0.867246 0.616868 0.480628 O\n0.869132 0.610034 0.974951 O\n0.390127 0.391373 0.027239 O\n0.392611 0.390293 0.524601 O\n0.385223 0.891565 0.023065 O\n0.395768 0.884739 0.525769 O\n0.886592 0.397892 0.027107 O\n0.888718 0.390900 0.525019 O\n0.892611 0.894254 0.030882 O\n0.886502 0.887049 0.521175 O\n0.089965 0.105854 0.123691 O\n0.080101 0.102243 0.629708 O\n0.091738 0.608900 0.123801 O\n0.075778 0.609402 0.633894 O\n0.587632 0.109275 0.125248 O\n0.579289 0.100854 0.625535 O\n0.589793 0.611474 0.125868 O\n0.577038 0.606315 0.626170 O\n0.450533 0.397649 0.375707 O\n0.459920 0.394068 0.865903 O\n0.451521 0.894064 0.373921 O\n0.463886 0.890736 0.865641 O\n0.949790 0.404175 0.376838 O\n0.949123 0.395449 0.876701 O\n0.949682 0.888029 0.360231 O\n0.958148 0.892126 0.876514 O\n0.336817 0.264495 0.124096 O\n0.333120 0.279728 0.635757 O\n0.332082 0.767171 0.122482 O\n0.340923 0.779603 0.632711 O\n0.833962 0.263786 0.124645 O\n0.823190 0.273438 0.625507 O\n0.844667 0.765184 0.129533 O\n0.822261 0.773720 0.625663 O\n0.199213 0.224923 0.372048 O\n0.198056 0.234756 0.877097 O\n0.199176 0.724962 0.377266 O\n0.200271 0.732156 0.869725 O\n0.697114 0.230564 0.374837 O\n0.701771 0.231365 0.876405 O\n0.697176 0.728202 0.375629 O\n0.711660 0.733776 0.878472 O\n0.415940 0.062763 0.244799 O\n0.416810 0.068656 0.749762 O\n0.419514 0.565732 0.244141 O\n0.409308 0.577249 0.751213 O\n0.909030 0.064633 0.244571 O\n0.927252 0.058424 0.749823 O\n0.916444 0.571896 0.244895 O\n0.933318 0.570597 0.756166 O\n0.175291 0.439029 0.251654 O\n0.180772 0.441089 0.749953 O\n0.156186 0.926647 0.245027 O\n0.183569 0.921195 0.755793 O\n0.668182 0.431808 0.245417 O\n0.664563 0.430339 0.755185 O\n0.675887 0.926369 0.243414 O\n0.658156 0.922053 0.749941 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.225833272541902,
"density_atomic": 0.0715886842846366,
"volume": 2011.4910818510925,
"volume_molar": 8.412140578049973,
"formula_full": "La20 Sm12 Cr28 Fe4 O80",
"formula_reduced": "La5Sm3Cr7FeO20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1262.2675188100002,
"energy_per_atom": -8.76574665840278,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1142.31151881,
"band_gap": 0.0597000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 127.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.882000Z",
"spacegroup": 1
},
{
"id": "mp-1247665",
"created_at": "2022-09-04T14:48:22.262510Z",
"structure_string": "Sr12 Ca20 Mn32 O80\n1.0\n11.206355 -0.027349 -0.110679\n-0.035626 15.571196 -0.048932\n-0.108614 -0.032129 11.194855\nSr Ca Mn O\n12 20 32 80\ndirect\n0.004632 0.115358 0.499645 Sr\n0.002909 0.116033 0.001002 Sr\n0.004060 0.618177 0.501353 Sr\n0.511694 0.375468 0.994787 Sr\n0.513130 0.375792 0.495026 Sr\n0.511801 0.875217 0.992640 Sr\n0.234512 0.386097 0.259563 Sr\n0.235722 0.385707 0.757927 Sr\n0.235223 0.883263 0.264112 Sr\n0.233844 0.117685 0.251983 Sr\n0.232353 0.119111 0.753113 Sr\n0.230714 0.621267 0.247207 Sr\n0.001594 0.610982 0.004509 Ca\n0.544377 0.129497 0.484446 Ca\n0.545451 0.129306 0.984590 Ca\n0.544037 0.629650 0.487476 Ca\n0.546365 0.629625 0.985564 Ca\n0.513666 0.873326 0.496997 Ca\n0.957179 0.384231 0.001349 Ca\n0.958365 0.385256 0.499511 Ca\n0.958516 0.883899 0.001721 Ca\n0.957518 0.883559 0.499395 Ca\n0.222286 0.889741 0.766431 Ca\n0.764502 0.375677 0.257408 Ca\n0.761822 0.375795 0.755764 Ca\n0.763075 0.876582 0.256420 Ca\n0.754143 0.873742 0.754067 Ca\n0.231387 0.619211 0.748134 Ca\n0.779119 0.120576 0.251381 Ca\n0.778670 0.120594 0.753919 Ca\n0.778165 0.620246 0.251060 Ca\n0.781702 0.619886 0.755885 Ca\n0.994277 0.995141 0.251514 Mn\n0.991776 0.994126 0.751283 Mn\n0.993333 0.497032 0.250067 Mn\n0.995642 0.496587 0.753050 Mn\n0.511348 0.990030 0.235787 Mn\n0.506076 0.988585 0.734343 Mn\n0.507552 0.494068 0.233374 Mn\n0.508173 0.495800 0.737775 Mn\n0.244315 0.997156 0.016784 Mn\n0.246781 0.995680 0.522320 Mn\n0.240176 0.501885 0.013991 Mn\n0.244227 0.501549 0.521789 Mn\n0.746869 0.001921 0.997201 Mn\n0.743348 0.001301 0.497640 Mn\n0.747135 0.503032 0.998525 Mn\n0.746140 0.503965 0.499054 Mn\n0.265534 0.246518 0.970225 Mn\n0.267281 0.245956 0.470914 Mn\n0.264969 0.743297 0.956268 Mn\n0.268043 0.745428 0.474367 Mn\n0.755316 0.248066 0.003138 Mn\n0.755206 0.247440 0.504121 Mn\n0.759834 0.747228 0.002188 Mn\n0.753007 0.748741 0.505151 Mn\n0.990554 0.252336 0.261455 Mn\n0.989785 0.252560 0.760904 Mn\n0.988644 0.751736 0.260384 Mn\n0.994330 0.751242 0.761356 Mn\n0.519270 0.251511 0.255871 Mn\n0.518451 0.251418 0.755335 Mn\n0.520150 0.750473 0.259771 Mn\n0.516180 0.746150 0.752409 Mn\n0.593431 0.250832 0.102536 O\n0.593128 0.250364 0.601750 O\n0.588547 0.752312 0.105090 O\n0.590508 0.755522 0.595759 O\n0.404647 0.204269 0.361923 O\n0.404358 0.204652 0.863001 O\n0.403645 0.701990 0.361790 O\n0.402388 0.689124 0.856827 O\n0.893913 0.239605 0.408297 O\n0.894346 0.239917 0.907809 O\n0.891180 0.740287 0.407885 O\n0.907252 0.734018 0.915666 O\n0.146156 0.248306 0.334466 O\n0.144598 0.248842 0.834411 O\n0.141820 0.746392 0.340431 O\n0.161831 0.751354 0.802612 O\n0.656976 0.224977 0.357465 O\n0.656898 0.224948 0.857969 O\n0.655338 0.721180 0.355320 O\n0.660167 0.726503 0.857986 O\n0.860794 0.273144 0.143706 O\n0.860602 0.273467 0.644029 O\n0.857524 0.774529 0.146260 O\n0.859603 0.773197 0.645264 O\n0.359865 0.512364 0.146847 O\n0.355299 0.512475 0.662460 O\n0.361903 0.002495 0.154233 O\n0.350507 0.000698 0.667962 O\n0.850012 0.481281 0.137571 O\n0.855733 0.483031 0.644726 O\n0.852826 0.981888 0.135929 O\n0.848641 0.979837 0.637398 O\n0.153386 0.003528 0.376324 O\n0.148225 0.004590 0.873063 O\n0.154264 0.507976 0.373154 O\n0.148943 0.510131 0.864320 O\n0.627548 0.028431 0.349091 O\n0.623845 0.025243 0.849983 O\n0.621925 0.524736 0.354824 O\n0.629482 0.525618 0.855078 O\n0.880294 0.010414 0.386341 O\n0.880213 0.011989 0.885553 O\n0.881231 0.513083 0.385488 O\n0.886678 0.515066 0.891667 O\n0.096236 0.477523 0.116886 O\n0.096313 0.474984 0.619005 O\n0.100617 0.975502 0.121237 O\n0.098285 0.971626 0.621400 O\n0.604936 0.501054 0.094239 O\n0.603824 0.501635 0.596199 O\n0.603793 0.999948 0.093655 O\n0.594151 0.996450 0.586732 O\n0.993186 0.375307 0.288886 O\n0.992315 0.376424 0.791800 O\n0.993507 0.874044 0.289299 O\n0.995521 0.873021 0.793652 O\n0.475051 0.373336 0.269899 O\n0.479655 0.373413 0.769253 O\n0.483116 0.874091 0.287886 O\n0.484065 0.870448 0.774287 O\n0.997552 0.126981 0.227787 O\n0.996525 0.126895 0.725865 O\n0.994827 0.627943 0.218543 O\n0.998849 0.626371 0.726428 O\n0.235714 0.128084 0.031107 O\n0.238740 0.127406 0.533124 O\n0.214708 0.631971 0.028286 O\n0.231245 0.630277 0.541257 O\n0.755689 0.125308 0.037738 O\n0.752795 0.124260 0.540857 O\n0.755096 0.626375 0.040305 O\n0.753875 0.627770 0.542068 O\n0.286469 0.374967 0.499941 O\n0.283468 0.375539 0.993609 O\n0.297998 0.873545 0.493544 O\n0.283658 0.872310 0.985065 O\n0.741879 0.375377 0.468754 O\n0.741395 0.376165 0.965580 O\n0.735547 0.875429 0.465512 O\n0.743625 0.874561 0.964800 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.158026440178511,
"density_atomic": 0.07372345704515895,
"volume": 1953.2453546202191,
"volume_molar": 8.168554489124359,
"formula_full": "Sr12 Ca20 Mn32 O80",
"formula_reduced": "Sr3Ca5Mn8O20",
"formula_anonymous": "A3B5C8D20",
"energy": -1110.1757420600002,
"energy_per_atom": -7.709553764305557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1001.83974206,
"band_gap": 0.0242,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 128.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:37.892000Z",
"spacegroup": 1
},
{
"id": "mp-1247682",
"created_at": "2022-09-04T14:43:43.506792Z",
"structure_string": "Sr4 Ca28 Mn32 O80\n1.0\n11.056363 -0.028542 -0.142190\n-0.036432 15.359036 -0.006431\n-0.139422 0.000189 11.181829\nSr Ca Mn O\n4 28 32 80\ndirect\n0.006450 0.116394 0.504414 Sr\n0.514119 0.376366 0.988847 Sr\n0.240483 0.387048 0.264173 Sr\n0.229944 0.120788 0.249902 Sr\n0.002420 0.109452 0.007090 Ca\n0.003359 0.611481 0.507876 Ca\n0.000819 0.612137 0.009947 Ca\n0.541232 0.129287 0.479962 Ca\n0.545046 0.128642 0.979960 Ca\n0.543122 0.629723 0.481778 Ca\n0.544128 0.628605 0.982623 Ca\n0.516814 0.373484 0.490306 Ca\n0.516631 0.872526 0.988629 Ca\n0.518130 0.873819 0.489472 Ca\n0.961377 0.383980 0.005479 Ca\n0.957874 0.383523 0.503897 Ca\n0.958095 0.882065 0.005875 Ca\n0.959271 0.883394 0.504650 Ca\n0.232365 0.395129 0.766228 Ca\n0.231914 0.892231 0.273721 Ca\n0.231855 0.891104 0.770614 Ca\n0.760531 0.377725 0.258492 Ca\n0.756854 0.373548 0.756617 Ca\n0.755935 0.874037 0.258277 Ca\n0.752431 0.874663 0.754509 Ca\n0.228525 0.117310 0.751236 Ca\n0.227777 0.620256 0.244478 Ca\n0.224891 0.621084 0.746370 Ca\n0.776796 0.122547 0.250620 Ca\n0.783385 0.122385 0.753948 Ca\n0.781508 0.622782 0.253434 Ca\n0.780908 0.622304 0.754129 Ca\n0.991716 0.995200 0.253306 Mn\n0.994623 0.994096 0.756652 Mn\n0.996405 0.497696 0.255694 Mn\n0.993440 0.496549 0.754198 Mn\n0.505898 0.987926 0.230182 Mn\n0.506944 0.990109 0.736478 Mn\n0.508732 0.496748 0.236338 Mn\n0.502265 0.492665 0.732380 Mn\n0.242780 0.997744 0.017953 Mn\n0.248616 0.997261 0.526197 Mn\n0.241944 0.504103 0.017516 Mn\n0.243130 0.502467 0.520878 Mn\n0.744840 0.000966 0.996036 Mn\n0.743878 0.002503 0.497373 Mn\n0.748750 0.503350 0.998238 Mn\n0.743795 0.502833 0.499130 Mn\n0.268310 0.244990 0.955526 Mn\n0.271504 0.247080 0.476767 Mn\n0.270298 0.744031 0.960017 Mn\n0.272764 0.742999 0.460696 Mn\n0.759210 0.246907 0.002516 Mn\n0.753071 0.247884 0.503950 Mn\n0.757071 0.747268 0.002689 Mn\n0.756583 0.746838 0.503319 Mn\n0.989750 0.252991 0.262584 Mn\n0.996683 0.252930 0.762739 Mn\n0.995036 0.752466 0.262187 Mn\n0.993523 0.752588 0.760264 Mn\n0.516491 0.251599 0.251947 Mn\n0.513472 0.247332 0.748618 Mn\n0.513668 0.746534 0.250254 Mn\n0.513504 0.746107 0.750715 Mn\n0.591951 0.250613 0.097409 O\n0.589585 0.254831 0.594075 O\n0.588576 0.755342 0.093200 O\n0.587928 0.755094 0.593534 O\n0.400275 0.201076 0.358068 O\n0.402122 0.187086 0.852213 O\n0.399810 0.682300 0.350531 O\n0.399324 0.684107 0.852898 O\n0.893806 0.239521 0.411084 O\n0.908198 0.233210 0.918330 O\n0.905563 0.733582 0.418425 O\n0.906123 0.733947 0.917860 O\n0.143376 0.248789 0.342930 O\n0.165747 0.254547 0.800719 O\n0.162130 0.752634 0.310494 O\n0.159833 0.752814 0.809979 O\n0.656004 0.226362 0.357015 O\n0.659181 0.228961 0.854772 O\n0.659803 0.727171 0.356129 O\n0.659564 0.725455 0.856360 O\n0.856966 0.273568 0.149078 O\n0.859828 0.271268 0.648314 O\n0.856802 0.772999 0.149704 O\n0.855679 0.773129 0.649913 O\n0.357157 0.514252 0.155550 O\n0.345368 0.511325 0.666578 O\n0.349949 0.002490 0.160679 O\n0.347599 0.002224 0.675795 O\n0.858072 0.483943 0.145003 O\n0.847024 0.481413 0.640509 O\n0.845748 0.979994 0.136204 O\n0.856313 0.982522 0.645717 O\n0.154212 0.005958 0.380108 O\n0.146759 0.007292 0.870744 O\n0.150748 0.512100 0.369589 O\n0.150941 0.511935 0.870096 O\n0.623809 0.026616 0.342475 O\n0.633621 0.026457 0.845142 O\n0.633071 0.527714 0.349336 O\n0.625269 0.521435 0.848449 O\n0.880010 0.013897 0.387446 O\n0.886063 0.015555 0.893599 O\n0.886414 0.516226 0.393882 O\n0.886325 0.518135 0.891385 O\n0.098795 0.475899 0.122128 O\n0.095858 0.471539 0.621799 O\n0.098380 0.971730 0.123695 O\n0.099981 0.968884 0.626484 O\n0.604998 0.499314 0.093863 O\n0.591117 0.496593 0.585019 O\n0.592646 0.994994 0.082398 O\n0.592055 0.996258 0.585887 O\n0.990821 0.377479 0.294985 O\n0.990738 0.375324 0.799027 O\n0.991837 0.874381 0.297673 O\n0.989692 0.874992 0.799944 O\n0.481159 0.377237 0.280418 O\n0.470659 0.372273 0.770650 O\n0.477398 0.872654 0.285596 O\n0.485133 0.872370 0.784640 O\n0.995858 0.127435 0.219743 O\n0.003071 0.125574 0.728328 O\n0.999785 0.627114 0.221426 O\n0.998332 0.627759 0.717883 O\n0.220006 0.131147 0.030194 O\n0.239192 0.128612 0.545159 O\n0.215556 0.633839 0.038413 O\n0.218308 0.632311 0.539759 O\n0.752678 0.123736 0.038953 O\n0.751310 0.125843 0.541351 O\n0.754540 0.626942 0.041464 O\n0.750654 0.625346 0.543769 O\n0.300532 0.379266 0.493451 O\n0.285969 0.377117 0.988243 O\n0.301410 0.874956 0.489315 O\n0.298278 0.876076 0.981076 O\n0.738076 0.376831 0.466443 O\n0.748051 0.375114 0.966510 O\n0.741369 0.874792 0.467344 O\n0.740379 0.875270 0.962240 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 3.9452074727862834,
"density_atomic": 0.07584827469575092,
"volume": 1898.5270341036114,
"volume_molar": 7.93972016391477,
"formula_full": "Sr4 Ca28 Mn32 O80",
"formula_reduced": "SrCa7Mn8O20",
"formula_anonymous": "AB7C8D20",
"energy": -1115.02785611,
"energy_per_atom": -7.743249000763888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1006.69185611,
"band_gap": 0.0909999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 128.0000674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.980000Z",
"spacegroup": 1
},
{
"id": "mp-1076897",
"created_at": "2022-09-04T14:46:39.001691Z",
"structure_string": "Ca28 Mg4 Mn32 O80\n1.0\n-0.037148 -0.060425 10.929344\n11.177914 0.007597 -0.039049\n-5.560064 14.928690 -5.529729\nCa Mg Mn O\n28 4 32 80\ndirect\n0.306197 0.062722 0.605617 Ca\n0.308385 0.562700 0.607119 Ca\n0.806027 0.062116 0.606301 Ca\n0.803865 0.564462 0.107083 Ca\n0.807060 0.563758 0.608266 Ca\n0.193866 0.433117 0.388637 Ca\n0.205029 0.438156 0.897018 Ca\n0.194022 0.936020 0.387796 Ca\n0.205649 0.938469 0.896754 Ca\n0.692889 0.435023 0.389768 Ca\n0.700463 0.434236 0.894782 Ca\n0.691480 0.935424 0.389997 Ca\n0.701172 0.937380 0.895120 Ca\n0.051739 0.291716 0.110189 Ca\n0.053315 0.291859 0.606114 Ca\n0.053907 0.792914 0.608676 Ca\n0.552739 0.293911 0.108158 Ca\n0.554580 0.292099 0.606093 Ca\n0.555018 0.792588 0.108627 Ca\n0.555441 0.791175 0.607381 Ca\n0.446410 0.204429 0.386634 Ca\n0.451830 0.208340 0.892932 Ca\n0.445741 0.706651 0.387076 Ca\n0.450560 0.703801 0.890259 Ca\n0.948549 0.205430 0.388295 Ca\n0.950297 0.204956 0.894671 Ca\n0.949359 0.708531 0.391214 Ca\n0.955415 0.703328 0.896123 Ca\n0.284308 0.072662 0.114347 Mg\n0.285396 0.573293 0.110727 Mg\n0.780892 0.077796 0.113885 Mg\n0.032842 0.793466 0.114662 Mg\n0.013366 0.995377 0.004052 Mn\n0.004461 0.997185 0.497442 Mn\n0.011226 0.502650 0.003665 Mn\n0.006004 0.498618 0.498108 Mn\n0.509320 0.000908 0.002710 Mn\n0.503083 0.996622 0.496741 Mn\n0.507584 0.503307 0.002709 Mn\n0.505590 0.498080 0.497152 Mn\n0.262140 0.250281 0.005963 Mn\n0.254439 0.248840 0.498485 Mn\n0.263747 0.751371 0.005903 Mn\n0.257056 0.748204 0.500039 Mn\n0.759815 0.245058 0.002476 Mn\n0.753698 0.248892 0.498473 Mn\n0.764232 0.753923 0.003860 Mn\n0.754596 0.747433 0.498475 Mn\n0.096675 0.089750 0.241915 Mn\n0.106822 0.100193 0.752286 Mn\n0.107375 0.603796 0.248472 Mn\n0.111590 0.593736 0.752384 Mn\n0.595751 0.094505 0.244488 Mn\n0.609165 0.096844 0.750169 Mn\n0.595616 0.595061 0.244534 Mn\n0.614927 0.592071 0.752108 Mn\n0.353939 0.406538 0.243542 Mn\n0.356401 0.401576 0.750120 Mn\n0.344630 0.900256 0.238118 Mn\n0.360068 0.909334 0.751234 Mn\n0.858519 0.407037 0.248013 Mn\n0.859828 0.399731 0.751959 Mn\n0.856705 0.913584 0.245875 Mn\n0.862710 0.907126 0.753096 Mn\n0.123557 0.119350 0.487345 O\n0.127840 0.113435 0.987752 O\n0.122998 0.616741 0.481254 O\n0.133622 0.615039 0.987627 O\n0.621912 0.117952 0.485997 O\n0.625354 0.114907 0.983266 O\n0.622434 0.617020 0.482934 O\n0.627273 0.621221 0.985351 O\n0.151011 0.393022 0.031992 O\n0.138017 0.379227 0.515055 O\n0.157322 0.887274 0.036263 O\n0.138227 0.877852 0.514944 O\n0.633163 0.379340 0.012585 O\n0.638058 0.379692 0.515501 O\n0.654072 0.894950 0.025468 O\n0.637107 0.878292 0.513566 O\n0.370669 0.116298 0.484741 O\n0.379853 0.121172 0.981259 O\n0.371466 0.613663 0.480647 O\n0.378458 0.620662 0.978963 O\n0.869886 0.116707 0.483191 O\n0.880932 0.107183 0.985734 O\n0.870065 0.614175 0.479345 O\n0.878342 0.612565 0.985329 O\n0.388230 0.397704 0.022414 O\n0.383863 0.379105 0.508911 O\n0.395450 0.897919 0.027052 O\n0.385798 0.881362 0.513221 O\n0.890241 0.382015 0.019390 O\n0.884242 0.380481 0.510012 O\n0.909844 0.880934 0.030003 O\n0.882578 0.879383 0.508082 O\n0.103011 0.103939 0.135541 O\n0.074664 0.093435 0.632883 O\n0.087414 0.617689 0.134689 O\n0.078629 0.596796 0.629291 O\n0.600322 0.103321 0.135013 O\n0.577701 0.093465 0.631885 O\n0.596074 0.598253 0.133490 O\n0.579396 0.595299 0.629072 O\n0.451381 0.400567 0.366109 O\n0.443464 0.404296 0.868527 O\n0.442064 0.904946 0.365414 O\n0.448973 0.898766 0.873037 O\n0.952174 0.398623 0.368127 O\n0.951049 0.402229 0.870767 O\n0.953333 0.904376 0.366819 O\n0.957945 0.895935 0.875065 O\n0.341995 0.261190 0.131471 O\n0.331482 0.287609 0.633059 O\n0.350475 0.757648 0.130956 O\n0.334131 0.779808 0.630582 O\n0.831361 0.266546 0.130725 O\n0.831398 0.286788 0.633527 O\n0.846406 0.776398 0.132941 O\n0.835727 0.781510 0.630220 O\n0.183784 0.204249 0.363231 O\n0.192149 0.217806 0.871624 O\n0.196031 0.716104 0.366320 O\n0.198514 0.724265 0.874905 O\n0.678867 0.209928 0.363404 O\n0.701631 0.211250 0.868321 O\n0.678507 0.711827 0.362750 O\n0.707119 0.723431 0.873809 O\n0.407723 0.076175 0.235973 O\n0.425925 0.082921 0.750196 O\n0.407513 0.579519 0.234889 O\n0.424305 0.564031 0.750060 O\n0.909219 0.084075 0.235291 O\n0.922892 0.082677 0.751324 O\n0.927900 0.579130 0.248626 O\n0.922469 0.563551 0.751468 O\n0.169432 0.436808 0.248235 O\n0.174571 0.418574 0.750617 O\n0.152294 0.920255 0.237039 O\n0.172551 0.937917 0.752022 O\n0.671015 0.438992 0.248705 O\n0.675683 0.416728 0.751443 O\n0.670812 0.939104 0.249460 O\n0.673121 0.934198 0.750993 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Mn",
"O"
],
"chemical_system": "Ca-Mg-Mn-O",
"density": 3.883312670655332,
"density_atomic": 0.07909954912773119,
"volume": 1820.4907814008718,
"volume_molar": 7.613369262415583,
"formula_full": "Ca28 Mg4 Mn32 O80",
"formula_reduced": "Ca7MgMn8O20",
"formula_anonymous": "AB7C8D20",
"energy": -1115.7355768,
"energy_per_atom": -7.7481637277777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1007.3995768,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 128.0017432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.649000Z",
"spacegroup": 1
},
{
"id": "mp-1172875",
"created_at": "2022-09-04T14:44:03.817923Z",
"structure_string": "Mn32 O48\n1.0\n9.580269 0.000000 0.000000\n0.000000 9.608742 0.000000\n0.000000 0.000000 9.658434\nMn O\n32 48\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.509136 0.758839 0.285941 Mn\n0.490864 0.258839 0.214059 Mn\n0.990864 0.241161 0.785941 Mn\n0.009136 0.741161 0.714059 Mn\n0.490864 0.241161 0.714059 Mn\n0.509136 0.741161 0.785941 Mn\n0.009136 0.758839 0.214059 Mn\n0.990864 0.258839 0.285941 Mn\n0.256414 0.787943 0.999876 Mn\n0.743586 0.287943 0.500124 Mn\n0.243586 0.212057 0.499876 Mn\n0.756414 0.712057 0.000124 Mn\n0.743586 0.212057 0.000124 Mn\n0.256414 0.712057 0.499876 Mn\n0.756414 0.787943 0.500124 Mn\n0.243586 0.287943 0.999876 Mn\n0.215751 0.511796 0.246639 Mn\n0.784249 0.011796 0.253361 Mn\n0.284249 0.488204 0.746639 Mn\n0.715751 0.988204 0.753361 Mn\n0.784249 0.488204 0.753361 Mn\n0.215751 0.988204 0.746639 Mn\n0.715751 0.511796 0.253361 Mn\n0.284249 0.011796 0.246639 Mn\n0.148653 0.923250 0.125336 O\n0.851347 0.423250 0.374664 O\n0.351347 0.076750 0.625336 O\n0.648653 0.576750 0.874664 O\n0.851347 0.076750 0.874664 O\n0.148653 0.576750 0.625336 O\n0.648653 0.923250 0.374664 O\n0.351347 0.423250 0.125336 O\n0.093362 0.639767 0.352725 O\n0.906638 0.139767 0.147275 O\n0.406638 0.360233 0.852725 O\n0.593362 0.860233 0.647275 O\n0.906638 0.360233 0.647275 O\n0.093362 0.860233 0.852725 O\n0.593362 0.639767 0.147275 O\n0.406638 0.139767 0.352725 O\n0.377278 0.857900 0.416654 O\n0.622722 0.357900 0.083346 O\n0.122722 0.142100 0.916654 O\n0.877278 0.642100 0.583346 O\n0.622722 0.142100 0.583346 O\n0.377278 0.642100 0.916654 O\n0.877278 0.857900 0.083346 O\n0.122722 0.357900 0.416654 O\n0.361212 0.585850 0.372296 O\n0.638788 0.085850 0.127704 O\n0.138788 0.414150 0.872296 O\n0.861212 0.914150 0.627704 O\n0.638788 0.414150 0.627704 O\n0.361212 0.914150 0.872296 O\n0.861212 0.585850 0.127704 O\n0.138788 0.085850 0.372296 O\n0.419630 0.878812 0.146192 O\n0.580370 0.378812 0.353808 O\n0.080370 0.121188 0.646192 O\n0.919630 0.621188 0.853808 O\n0.580370 0.121188 0.853808 O\n0.419630 0.621188 0.646192 O\n0.919630 0.878812 0.353808 O\n0.080370 0.378812 0.146192 O\n0.138498 0.653634 0.088196 O\n0.861502 0.153634 0.411804 O\n0.361502 0.346366 0.588196 O\n0.638498 0.846366 0.911804 O\n0.861502 0.346366 0.911804 O\n0.138498 0.846366 0.588196 O\n0.638498 0.653634 0.411804 O\n0.361502 0.153634 0.088196 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 4.717691499808666,
"density_atomic": 0.0899785591558999,
"volume": 889.1007007723838,
"volume_molar": 6.69286196233242,
"formula_full": "Mn32 O48",
"formula_reduced": "Mn2O3",
"formula_anonymous": "A2B3",
"energy": -691.80020507,
"energy_per_atom": -8.647502563375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -605.44820507,
"band_gap": 0.0721000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 128.0030446,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.282000Z",
"spacegroup": 61
},
{
"id": "mp-1076176",
"created_at": "2022-09-04T14:42:47.272119Z",
"structure_string": "La28 Sm4 Fe32 O80\n1.0\n0.004914 0.000751 11.054144\n11.825186 0.000380 0.004892\n-5.914363 15.852896 -5.528642\nLa Sm Fe O\n28 4 32 80\ndirect\n0.303456 0.063873 0.112549 La\n0.305285 0.063528 0.610799 La\n0.304992 0.564087 0.610774 La\n0.805106 0.064555 0.611483 La\n0.805832 0.564451 0.110740 La\n0.805481 0.564197 0.611498 La\n0.193351 0.434876 0.388147 La\n0.191360 0.436825 0.890217 La\n0.192654 0.935191 0.386752 La\n0.192757 0.936619 0.888942 La\n0.693616 0.436320 0.388369 La\n0.693510 0.935458 0.388649 La\n0.691750 0.935831 0.888823 La\n0.055044 0.297453 0.111837 La\n0.055060 0.297572 0.611485 La\n0.054554 0.796922 0.610897 La\n0.556082 0.296455 0.111121 La\n0.555867 0.298354 0.613134 La\n0.552941 0.797854 0.111751 La\n0.555023 0.796885 0.611012 La\n0.444268 0.203126 0.388942 La\n0.445052 0.204424 0.889086 La\n0.442738 0.702193 0.386861 La\n0.442001 0.701698 0.888408 La\n0.942723 0.201807 0.387019 La\n0.940895 0.203446 0.889140 La\n0.943402 0.702023 0.387520 La\n0.942145 0.702029 0.889652 La\n0.301394 0.565903 0.109703 Sm\n0.802575 0.064353 0.109031 Sm\n0.691347 0.435174 0.891054 Sm\n0.054401 0.795556 0.110632 Sm\n0.004952 0.999171 0.001442 Fe\n0.005106 0.999771 0.499534 Fe\n0.005099 0.501014 0.001403 Fe\n0.004856 0.499626 0.499802 Fe\n0.505417 0.000624 0.000703 Fe\n0.504727 0.000017 0.499713 Fe\n0.505312 0.500770 0.000434 Fe\n0.505052 0.500230 0.499851 Fe\n0.255903 0.251860 0.001583 Fe\n0.254714 0.249399 0.499712 Fe\n0.254697 0.750635 0.000922 Fe\n0.254917 0.750009 0.499437 Fe\n0.755387 0.249562 0.000434 Fe\n0.754780 0.249836 0.499763 Fe\n0.756301 0.750514 0.001179 Fe\n0.754543 0.750239 0.499602 Fe\n0.108392 0.100089 0.247903 Fe\n0.113008 0.103804 0.750908 Fe\n0.113971 0.603419 0.248201 Fe\n0.112376 0.601919 0.750387 Fe\n0.614808 0.101771 0.249427 Fe\n0.612820 0.104533 0.750797 Fe\n0.609513 0.602111 0.248159 Fe\n0.612972 0.601644 0.751621 Fe\n0.361963 0.399534 0.248931 Fe\n0.364835 0.397524 0.750830 Fe\n0.359683 0.895243 0.248568 Fe\n0.362378 0.897589 0.750310 Fe\n0.862207 0.395817 0.248881 Fe\n0.860579 0.397692 0.751755 Fe\n0.863183 0.898605 0.247743 Fe\n0.862213 0.897556 0.750681 Fe\n0.114399 0.116059 0.476483 O\n0.113191 0.119332 0.977614 O\n0.114943 0.616814 0.477418 O\n0.114729 0.621318 0.981248 O\n0.615159 0.116998 0.477625 O\n0.614573 0.118731 0.978206 O\n0.614748 0.617672 0.477929 O\n0.614485 0.616732 0.974999 O\n0.141304 0.389034 0.026173 O\n0.137159 0.382519 0.521783 O\n0.136776 0.883620 0.026423 O\n0.137080 0.882789 0.521204 O\n0.636786 0.383314 0.019856 O\n0.637214 0.383302 0.522334 O\n0.640831 0.887535 0.025146 O\n0.637668 0.883765 0.522061 O\n0.364790 0.110233 0.477582 O\n0.365047 0.110472 0.977853 O\n0.365024 0.610657 0.477405 O\n0.363997 0.609527 0.979129 O\n0.865554 0.111103 0.477773 O\n0.863126 0.107011 0.979915 O\n0.865064 0.610959 0.477741 O\n0.860183 0.604228 0.974426 O\n0.387605 0.393452 0.026242 O\n0.387174 0.388064 0.521224 O\n0.386483 0.888472 0.021947 O\n0.387848 0.888622 0.522078 O\n0.886738 0.386570 0.020571 O\n0.887228 0.388738 0.521864 O\n0.891019 0.890130 0.029353 O\n0.886859 0.888700 0.521041 O\n0.094743 0.117786 0.140101 O\n0.091212 0.114832 0.639740 O\n0.100556 0.617545 0.139311 O\n0.090626 0.614247 0.639660 O\n0.602487 0.114478 0.140124 O\n0.591516 0.115481 0.639728 O\n0.597094 0.616626 0.139430 O\n0.590901 0.614035 0.640776 O\n0.450029 0.385372 0.359246 O\n0.461748 0.386165 0.860363 O\n0.449868 0.885043 0.359965 O\n0.452101 0.884486 0.860667 O\n0.951283 0.384350 0.359905 O\n0.955256 0.384939 0.861290 O\n0.949809 0.883540 0.358306 O\n0.953051 0.885050 0.861262 O\n0.345973 0.272486 0.140439 O\n0.342037 0.274732 0.639728 O\n0.343498 0.771630 0.139634 O\n0.340778 0.775242 0.639481 O\n0.841331 0.272130 0.138914 O\n0.838963 0.276020 0.640307 O\n0.856347 0.771765 0.140267 O\n0.840947 0.775288 0.639796 O\n0.198653 0.222216 0.358879 O\n0.204666 0.226941 0.860976 O\n0.201447 0.725972 0.359693 O\n0.201746 0.725052 0.860739 O\n0.701001 0.225782 0.360070 O\n0.702897 0.227868 0.860769 O\n0.697822 0.723932 0.359540 O\n0.704646 0.727427 0.860977 O\n0.421895 0.066981 0.250677 O\n0.419912 0.069365 0.750374 O\n0.413384 0.569570 0.244188 O\n0.418602 0.569221 0.749504 O\n0.912138 0.068870 0.243921 O\n0.919696 0.069357 0.750643 O\n0.921846 0.567211 0.249284 O\n0.918848 0.568108 0.750319 O\n0.169884 0.432216 0.250309 O\n0.171042 0.430728 0.750707 O\n0.163967 0.926126 0.244623 O\n0.169109 0.931239 0.750132 O\n0.669669 0.431928 0.249700 O\n0.668523 0.430751 0.756182 O\n0.671112 0.930088 0.250063 O\n0.669230 0.932142 0.749998 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"La",
"Sm",
"Fe",
"O"
],
"chemical_system": "Fe-La-O-Sm",
"density": 6.056009131870944,
"density_atomic": 0.06948728985298222,
"volume": 2072.321431799515,
"volume_molar": 8.666535668237097,
"formula_full": "La28 Sm4 Fe32 O80",
"formula_reduced": "La7Sm(Fe2O5)4",
"formula_anonymous": "AB7C8D20",
"energy": -1213.84872288,
"energy_per_atom": -8.42950502,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1086.69672288,
"band_gap": 0.8200000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 128.0046588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.640000Z",
"spacegroup": 1
},
{
"id": "mp-565203",
"created_at": "2022-09-04T14:39:36.504424Z",
"structure_string": "Mn32 O48\n1.0\n9.598983 0.000000 0.000000\n0.000000 9.619292 0.000000\n0.000000 0.000000 9.621918\nMn O\n32 48\ndirect\n0.752874 0.285824 0.498840 Mn\n0.005219 0.244990 0.285278 Mn\n0.505219 0.255010 0.714722 Mn\n0.247126 0.785824 0.001160 Mn\n0.000000 0.000000 0.500000 Mn\n0.252874 0.285824 0.001160 Mn\n0.505219 0.244990 0.214722 Mn\n0.005219 0.255010 0.785278 Mn\n0.747126 0.785824 0.498840 Mn\n0.247126 0.714176 0.501160 Mn\n0.000000 0.000000 0.000000 Mn\n0.494781 0.744990 0.285278 Mn\n0.752874 0.214176 0.998840 Mn\n0.747126 0.714176 0.998840 Mn\n0.284488 0.993461 0.252228 Mn\n0.284488 0.506539 0.752228 Mn\n0.215512 0.493461 0.252228 Mn\n0.784488 0.506539 0.747772 Mn\n0.994781 0.755010 0.714722 Mn\n0.994781 0.744990 0.214722 Mn\n0.715512 0.493461 0.247772 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.215512 0.006539 0.752228 Mn\n0.784488 0.993461 0.247772 Mn\n0.500000 0.500000 0.000000 Mn\n0.715512 0.006539 0.747772 Mn\n0.500000 0.000000 0.000000 Mn\n0.252874 0.214176 0.501160 Mn\n0.494781 0.755010 0.785278 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.864238 0.649713 0.587444 O\n0.590958 0.136576 0.853506 O\n0.864238 0.850287 0.087444 O\n0.874881 0.358926 0.915410 O\n0.359162 0.087762 0.629811 O\n0.917867 0.124202 0.143684 O\n0.409042 0.636576 0.646494 O\n0.359162 0.412238 0.129811 O\n0.146607 0.418166 0.871810 O\n0.582133 0.624202 0.143684 O\n0.859162 0.412238 0.370189 O\n0.135762 0.350287 0.412556 O\n0.090958 0.363424 0.146494 O\n0.140838 0.912238 0.129811 O\n0.853393 0.918166 0.628190 O\n0.146607 0.081834 0.371810 O\n0.640838 0.587762 0.870189 O\n0.909042 0.863424 0.353506 O\n0.090958 0.136576 0.646494 O\n0.635762 0.350287 0.087444 O\n0.640838 0.912238 0.370189 O\n0.874881 0.141074 0.415410 O\n0.082133 0.624202 0.356316 O\n0.582133 0.875798 0.643684 O\n0.353393 0.581834 0.371810 O\n0.353393 0.918166 0.871810 O\n0.853393 0.581834 0.128190 O\n0.909042 0.636576 0.853506 O\n0.417867 0.124202 0.356316 O\n0.140838 0.587762 0.629811 O\n0.635762 0.149713 0.587444 O\n0.859162 0.087762 0.870189 O\n0.125119 0.858926 0.584590 O\n0.625119 0.641074 0.415410 O\n0.625119 0.858926 0.915410 O\n0.374881 0.358926 0.584590 O\n0.646607 0.081834 0.128190 O\n0.409042 0.863424 0.146494 O\n0.590958 0.363424 0.353506 O\n0.917867 0.375798 0.643684 O\n0.135762 0.149713 0.912556 O\n0.417867 0.375798 0.856316 O\n0.364238 0.850287 0.412556 O\n0.125119 0.641074 0.084590 O\n0.374881 0.141074 0.084590 O\n0.646607 0.418166 0.628190 O\n0.082133 0.875798 0.856316 O\n0.364238 0.649713 0.912556 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 4.7211794529325015,
"density_atomic": 0.09004508342873523,
"volume": 888.4438433922353,
"volume_molar": 6.687917352829296,
"formula_full": "Mn32 O48",
"formula_reduced": "Mn2O3",
"formula_anonymous": "A2B3",
"energy": -691.78735431,
"energy_per_atom": -8.647341928874999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -605.43535431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 128.0046812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.887000Z",
"spacegroup": 61
},
{
"id": "mp-1203190",
"created_at": "2022-09-04T14:45:06.772988Z",
"structure_string": "Mn32 O48\n1.0\n-5.259995 -9.110579 0.000000\n5.259995 -9.110579 0.000000\n0.000000 -6.073719 8.746847\nMn O\n32 48\ndirect\n0.249626 0.248270 0.754232 Mn\n0.248270 0.747872 0.754232 Mn\n0.747872 0.249626 0.754232 Mn\n0.750374 0.751730 0.245768 Mn\n0.751730 0.252128 0.245768 Mn\n0.252128 0.750374 0.245768 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.763027 0.763027 0.710919 Mn\n0.236973 0.236973 0.289081 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.390419 0.860395 0.882078 Mn\n0.860395 0.867108 0.882078 Mn\n0.867108 0.390419 0.882078 Mn\n0.609581 0.139605 0.117922 Mn\n0.139605 0.132892 0.117922 Mn\n0.132892 0.609581 0.117922 Mn\n0.366351 0.368899 0.379299 Mn\n0.368899 0.885451 0.379299 Mn\n0.885451 0.366351 0.379299 Mn\n0.633649 0.631101 0.620701 Mn\n0.631101 0.114549 0.620701 Mn\n0.114549 0.633649 0.620701 Mn\n0.388101 0.388101 0.835698 Mn\n0.611899 0.611899 0.164302 Mn\n0.884132 0.884132 0.347603 Mn\n0.115868 0.115868 0.652397 Mn\n0.060837 0.280767 0.930562 O\n0.280767 0.727834 0.930562 O\n0.727834 0.060837 0.930562 O\n0.939163 0.719233 0.069438 O\n0.719233 0.272166 0.069438 O\n0.272166 0.939163 0.069438 O\n0.181883 0.015010 0.318632 O\n0.015010 0.484475 0.318632 O\n0.484475 0.181883 0.318632 O\n0.818117 0.984990 0.681368 O\n0.984990 0.515525 0.681368 O\n0.515525 0.818117 0.681368 O\n0.437099 0.207459 0.582689 O\n0.207459 0.772752 0.582689 O\n0.772752 0.437099 0.582689 O\n0.562901 0.792541 0.417311 O\n0.792541 0.227248 0.417311 O\n0.227248 0.562901 0.417311 O\n0.315263 0.454888 0.175423 O\n0.454888 0.054426 0.175423 O\n0.054426 0.315263 0.175423 O\n0.684737 0.545112 0.824577 O\n0.545112 0.945574 0.824577 O\n0.945574 0.684737 0.824577 O\n0.479004 0.660025 0.059242 O\n0.660025 0.801730 0.059242 O\n0.801730 0.479004 0.059242 O\n0.520996 0.339975 0.940758 O\n0.339975 0.198270 0.940758 O\n0.198270 0.520996 0.940758 O\n0.717354 0.555716 0.305053 O\n0.555716 0.421878 0.305053 O\n0.421878 0.717354 0.305053 O\n0.282646 0.444284 0.694947 O\n0.444284 0.578122 0.694947 O\n0.578122 0.282646 0.694947 O\n0.990832 0.828019 0.482491 O\n0.828019 0.698659 0.482491 O\n0.698659 0.990832 0.482491 O\n0.009168 0.171981 0.517509 O\n0.171981 0.301341 0.517509 O\n0.301341 0.009168 0.517509 O\n0.783749 0.935819 0.210113 O\n0.935819 0.070320 0.210113 O\n0.070320 0.783749 0.210113 O\n0.216251 0.064181 0.789887 O\n0.064181 0.929680 0.789887 O\n0.929680 0.216251 0.789887 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 5.003428008135471,
"density_atomic": 0.09542829221252867,
"volume": 838.3258061648188,
"volume_molar": 6.310645009331268,
"formula_full": "Mn32 O48",
"formula_reduced": "Mn2O3",
"formula_anonymous": "A2B3",
"energy": -685.68771873,
"energy_per_atom": -8.571096484125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -599.33571873,
"band_gap": 0.2188000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 128.0059496,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.088000Z",
"spacegroup": 148
},
{
"id": "mp-1204718",
"created_at": "2022-09-04T14:42:51.496298Z",
"structure_string": "Mn32 O48\n1.0\n-7.440972 7.487444 0.012460\n-0.104457 -7.474757 7.370340\n7.625057 7.463938 0.194877\nMn O\n32 48\ndirect\n0.255810 0.004413 0.755610 Mn\n0.744190 0.995587 0.244390 Mn\n0.752915 0.004124 0.754500 Mn\n0.247085 0.995876 0.245500 Mn\n0.750101 0.502741 0.753852 Mn\n0.249899 0.497259 0.246148 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.235298 0.477731 0.713504 Mn\n0.764702 0.522269 0.286496 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.134905 0.743000 0.881556 Mn\n0.865095 0.257000 0.118444 Mn\n0.137585 0.270530 0.883231 Mn\n0.862415 0.729470 0.116769 Mn\n0.609764 0.748470 0.882361 Mn\n0.390236 0.251530 0.117639 Mn\n0.114826 0.748218 0.378889 Mn\n0.885174 0.251782 0.621111 Mn\n0.633267 0.745766 0.379879 Mn\n0.366733 0.254234 0.620121 Mn\n0.631073 0.262281 0.381290 Mn\n0.368927 0.737719 0.618710 Mn\n0.613255 0.227393 0.837882 Mn\n0.386745 0.772607 0.162118 Mn\n0.115674 0.233618 0.347512 Mn\n0.884326 0.766382 0.652488 Mn\n0.269481 0.207537 0.930954 O\n0.730519 0.792463 0.069046 O\n0.717907 0.991094 0.929514 O\n0.282093 0.008906 0.070486 O\n0.940928 0.652458 0.925900 O\n0.059072 0.347542 0.074100 O\n0.521745 0.339700 0.318427 O\n0.478255 0.660300 0.681573 O\n0.976665 0.501876 0.320070 O\n0.023335 0.498124 0.679930 O\n0.818406 0.809891 0.318775 O\n0.181594 0.190109 0.681225 O\n0.234179 0.798441 0.578776 O\n0.765821 0.201559 0.421224 O\n0.791029 0.018606 0.581756 O\n0.208971 0.981394 0.418244 O\n0.560966 0.358628 0.583884 O\n0.439034 0.641372 0.416116 O\n0.951494 0.636222 0.176772 O\n0.048506 0.363778 0.823228 O\n0.544596 0.492765 0.175882 O\n0.455404 0.507235 0.824118 O\n0.683489 0.226303 0.176649 O\n0.316511 0.773697 0.823351 O\n0.198795 0.717199 0.057065 O\n0.801205 0.282801 0.942935 O\n0.334526 0.531045 0.052147 O\n0.665474 0.468955 0.947853 O\n0.517870 0.856528 0.055935 O\n0.482130 0.143472 0.944065 O\n0.575533 0.851188 0.296787 O\n0.424467 0.148812 0.703213 O\n0.443133 0.020767 0.305539 O\n0.556867 0.979233 0.694461 O\n0.285534 0.727278 0.305444 O\n0.714466 0.272722 0.694556 O\n0.303222 0.303264 0.473185 O\n0.696778 0.696736 0.526815 O\n0.175757 0.481571 0.476532 O\n0.824243 0.518429 0.523468 O\n0.020307 0.194906 0.494865 O\n0.979693 0.805094 0.505135 O\n0.924963 0.153397 0.216168 O\n0.075037 0.846603 0.783832 O\n0.058802 0.987173 0.204453 O\n0.941198 0.012827 0.795547 O\n0.213656 0.274989 0.202009 O\n0.786344 0.725011 0.797991 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 4.98265037522671,
"density_atomic": 0.09503200909993506,
"volume": 841.82162155356,
"volume_molar": 6.3369603747587355,
"formula_full": "Mn32 O48",
"formula_reduced": "Mn2O3",
"formula_anonymous": "A2B3",
"energy": -685.6492675,
"energy_per_atom": -8.57061584375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -599.2972675,
"band_gap": 0.1279999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 128.0063072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.182000Z",
"spacegroup": 2
}
]
}