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=49",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=47",
"results": [
{
"id": "mp-1247683",
"created_at": "2022-09-04T14:44:30.813790Z",
"structure_string": "Ca32 Mn24 Al8 O84\n1.0\n10.904620 -0.010524 -0.062988\n-0.012730 15.308681 0.023206\n-0.061323 0.017870 10.818525\nCa Mn Al O\n32 24 8 84\ndirect\n0.015494 0.134311 0.488310 Ca\n0.013002 0.121356 0.996779 Ca\n0.008992 0.618988 0.512715 Ca\n0.021378 0.618294 0.996919 Ca\n0.525029 0.131196 0.508543 Ca\n0.519125 0.123116 0.975557 Ca\n0.530145 0.623647 0.494617 Ca\n0.539333 0.627595 0.005085 Ca\n0.491256 0.359816 0.007744 Ca\n0.483254 0.382619 0.512512 Ca\n0.501240 0.871116 0.978282 Ca\n0.488739 0.873017 0.496143 Ca\n0.973141 0.385150 0.008097 Ca\n0.990834 0.392300 0.499764 Ca\n0.976151 0.878848 0.001347 Ca\n0.976575 0.868827 0.524586 Ca\n0.224944 0.381409 0.263071 Ca\n0.241785 0.383252 0.746103 Ca\n0.245239 0.889639 0.249485 Ca\n0.234481 0.885743 0.759901 Ca\n0.727618 0.392151 0.255456 Ca\n0.721765 0.382899 0.749702 Ca\n0.738205 0.864798 0.242240 Ca\n0.725452 0.872622 0.748307 Ca\n0.247348 0.127474 0.245379 Ca\n0.282256 0.123953 0.742562 Ca\n0.267277 0.615721 0.267577 Ca\n0.239975 0.622103 0.733149 Ca\n0.730393 0.122782 0.242853 Ca\n0.735139 0.113500 0.750699 Ca\n0.779561 0.626057 0.258690 Ca\n0.782239 0.627039 0.762545 Ca\n0.006721 0.989375 0.252380 Mn\n0.992765 0.996781 0.759242 Mn\n0.997652 0.501312 0.251441 Mn\n0.006260 0.500141 0.757312 Mn\n0.496262 0.500944 0.246829 Mn\n0.502844 0.504297 0.742719 Mn\n0.254427 0.003539 0.001987 Mn\n0.250282 0.500382 0.500855 Mn\n0.746604 0.997170 0.998137 Mn\n0.732776 0.997705 0.511751 Mn\n0.748981 0.499909 0.002699 Mn\n0.754363 0.499006 0.500818 Mn\n0.267153 0.736909 0.995979 Mn\n0.243277 0.759204 0.480657 Mn\n0.768399 0.241199 0.984593 Mn\n0.761735 0.247953 0.490679 Mn\n0.758684 0.748909 0.004420 Mn\n0.757477 0.748143 0.506685 Mn\n0.994155 0.258898 0.750424 Mn\n0.005177 0.749308 0.259989 Mn\n0.008041 0.751737 0.760858 Mn\n0.504029 0.251366 0.745575 Mn\n0.507987 0.746266 0.258713 Mn\n0.505504 0.744699 0.752220 Mn\n0.506808 0.982384 0.227517 Al\n0.483441 0.993618 0.741982 Al\n0.221387 0.002934 0.518926 Al\n0.235451 0.493047 0.020779 Al\n0.246842 0.253425 0.951471 Al\n0.275096 0.241769 0.482845 Al\n0.980687 0.259253 0.260423 Al\n0.506890 0.261805 0.276030 Al\n0.131074 0.780528 0.619745 O\n0.531158 0.231984 0.124528 O\n0.620743 0.274883 0.616056 O\n0.605730 0.768099 0.108880 O\n0.602044 0.768614 0.605625 O\n0.384678 0.215825 0.362389 O\n0.390425 0.228322 0.884291 O\n0.406318 0.734004 0.404604 O\n0.414012 0.726364 0.906584 O\n0.878326 0.198979 0.354121 O\n0.893990 0.193399 0.848324 O\n0.906405 0.731842 0.414012 O\n0.907673 0.730381 0.906275 O\n0.122790 0.227661 0.329098 O\n0.151411 0.234851 0.815791 O\n0.176284 0.748604 0.292241 O\n0.149242 0.730151 0.864472 O\n0.639495 0.233526 0.361925 O\n0.641180 0.234329 0.858561 O\n0.661633 0.732043 0.360017 O\n0.657344 0.736300 0.860171 O\n0.372989 0.263245 0.623446 O\n0.918654 0.244630 0.106619 O\n0.914530 0.255438 0.594500 O\n0.871452 0.773866 0.145135 O\n0.860890 0.773815 0.654846 O\n0.358766 0.474360 0.134837 O\n0.358952 0.480841 0.642739 O\n0.364256 0.017711 0.163881 O\n0.343233 0.998450 0.637213 O\n0.853494 0.482055 0.147709 O\n0.862063 0.479992 0.645367 O\n0.852302 0.995855 0.172591 O\n0.848678 0.986361 0.655819 O\n0.133131 0.026308 0.364897 O\n0.144724 0.027535 0.857142 O\n0.142508 0.507339 0.354707 O\n0.174195 0.513665 0.865274 O\n0.587684 0.032523 0.351733 O\n0.637578 0.999884 0.856881 O\n0.644862 0.520745 0.347817 O\n0.637843 0.525820 0.857908 O\n0.390882 0.012100 0.890612 O\n0.394312 0.515827 0.393341 O\n0.896165 0.011683 0.908746 O\n0.898287 0.522348 0.393417 O\n0.896553 0.515509 0.900565 O\n0.100823 0.476813 0.112930 O\n0.114673 0.487422 0.613519 O\n0.111248 0.994516 0.107191 O\n0.083142 0.995291 0.607031 O\n0.602005 0.476794 0.102740 O\n0.615514 0.480682 0.600322 O\n0.608511 0.978403 0.102911 O\n0.588669 0.978400 0.612789 O\n0.993354 0.374328 0.281470 O\n0.015509 0.378466 0.788916 O\n0.013274 0.873275 0.303516 O\n0.021996 0.871306 0.798041 O\n0.500195 0.376555 0.289772 O\n0.498451 0.379852 0.792915 O\n0.480204 0.872356 0.272746 O\n0.463771 0.868251 0.762719 O\n0.507093 0.124437 0.722200 O\n0.480190 0.625395 0.209992 O\n0.466509 0.626761 0.708365 O\n0.999571 0.625481 0.212660 O\n0.004266 0.625955 0.723776 O\n0.202258 0.176792 0.058774 O\n0.224894 0.134205 0.529850 O\n0.243987 0.619994 0.048686 O\n0.227707 0.636853 0.514838 O\n0.732805 0.121191 0.028944 O\n0.740473 0.120020 0.533663 O\n0.749647 0.626471 0.042741 O\n0.748974 0.625532 0.546873 O\n0.230990 0.354521 0.475963 O\n0.254004 0.367102 0.982765 O\n0.268597 0.890938 0.464237 O\n0.275462 0.859366 0.022170 O\n0.773496 0.374863 0.460171 O\n0.760518 0.366900 0.972716 O\n0.762313 0.881183 0.457992 O\n0.764145 0.874599 0.971612 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.8258361950117514,
"density_atomic": 0.0819522726659405,
"volume": 1805.929172986914,
"volume_molar": 7.348351136701072,
"formula_full": "Ca32 Mn24 Al8 O84",
"formula_reduced": "Ca8Mn6Al2O21",
"formula_anonymous": "A2B6C8D21",
"energy": -1131.27853335,
"energy_per_atom": -7.643773873986487,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1033.53853335,
"band_gap": 0.1258000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.9999966,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.149000Z",
"spacegroup": 1
},
{
"id": "mp-1198345",
"created_at": "2022-09-04T14:39:05.799149Z",
"structure_string": "Fe20 Si12 O48\n1.0\n4.893211 0.000000 0.000000\n0.000000 10.401521 0.000000\n0.000000 0.000000 17.852616\nFe Si O\n20 12 48\ndirect\n0.994672 0.729699 0.080476 Fe\n0.505328 0.229699 0.419524 Fe\n0.005328 0.270301 0.580476 Fe\n0.494672 0.770301 0.919524 Fe\n0.005328 0.270301 0.919524 Fe\n0.494672 0.770301 0.580476 Fe\n0.994672 0.729699 0.419524 Fe\n0.505328 0.229699 0.080476 Fe\n0.482566 0.783113 0.250000 Fe\n0.017434 0.283113 0.250000 Fe\n0.517434 0.216887 0.750000 Fe\n0.982566 0.716887 0.750000 Fe\n0.502929 0.507702 0.159132 Fe\n0.997071 0.007702 0.340868 Fe\n0.497071 0.492298 0.659132 Fe\n0.002929 0.992298 0.840868 Fe\n0.497071 0.492298 0.840868 Fe\n0.002929 0.992298 0.659132 Fe\n0.502929 0.507702 0.340868 Fe\n0.997071 0.007702 0.159132 Fe\n0.931782 0.600051 0.250000 Si\n0.568218 0.100051 0.250000 Si\n0.068218 0.399949 0.750000 Si\n0.431782 0.899949 0.750000 Si\n0.064493 0.406188 0.080122 Si\n0.435507 0.906188 0.419878 Si\n0.935507 0.593812 0.580122 Si\n0.564493 0.093812 0.919878 Si\n0.935507 0.593812 0.919878 Si\n0.564493 0.093812 0.580122 Si\n0.064493 0.406188 0.419878 Si\n0.435507 0.906188 0.080122 Si\n0.266573 0.596072 0.250000 O\n0.233427 0.096072 0.250000 O\n0.733427 0.403928 0.750000 O\n0.766573 0.903928 0.750000 O\n0.766283 0.894193 0.086562 O\n0.733717 0.394193 0.413438 O\n0.233717 0.105807 0.586562 O\n0.266283 0.605807 0.913438 O\n0.233717 0.105807 0.913438 O\n0.266283 0.605807 0.586562 O\n0.766283 0.894193 0.413438 O\n0.733717 0.394193 0.086562 O\n0.327149 0.055571 0.084968 O\n0.172851 0.555571 0.415032 O\n0.672851 0.944429 0.584968 O\n0.827149 0.444429 0.915032 O\n0.672851 0.944429 0.915032 O\n0.827149 0.444429 0.584968 O\n0.327149 0.055571 0.415032 O\n0.172851 0.555571 0.084968 O\n0.296409 0.822554 0.011366 O\n0.203591 0.322554 0.488634 O\n0.703591 0.177446 0.511366 O\n0.796409 0.677446 0.988634 O\n0.703591 0.177446 0.988634 O\n0.796409 0.677446 0.511366 O\n0.296409 0.822554 0.488634 O\n0.203591 0.322554 0.011366 O\n0.270493 0.833828 0.151045 O\n0.229507 0.333828 0.348955 O\n0.729507 0.166172 0.651045 O\n0.770493 0.666172 0.848955 O\n0.729507 0.166172 0.848955 O\n0.770493 0.666172 0.651045 O\n0.270493 0.833828 0.348955 O\n0.229507 0.333828 0.151045 O\n0.790529 0.672674 0.176484 O\n0.709471 0.172674 0.323516 O\n0.209471 0.327326 0.676484 O\n0.290529 0.827326 0.823516 O\n0.209471 0.327326 0.823516 O\n0.290529 0.827326 0.676484 O\n0.790529 0.672674 0.323516 O\n0.709471 0.172674 0.176484 O\n0.210880 0.543416 0.750000 O\n0.289120 0.043416 0.750000 O\n0.789120 0.456584 0.250000 O\n0.710880 0.956584 0.250000 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 4.060508293828946,
"density_atomic": 0.0880435062829577,
"volume": 908.6416861101923,
"volume_molar": 6.839960167699144,
"formula_full": "Fe20 Si12 O48",
"formula_reduced": "Fe5(SiO4)3",
"formula_anonymous": "A3B5C12",
"energy": -658.7762848299999,
"energy_per_atom": -8.234703560375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -580.68028483,
"band_gap": 1.9406000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.999988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.919000Z",
"spacegroup": 62
},
{
"id": "mp-705744",
"created_at": "2022-09-04T14:43:23.174712Z",
"structure_string": "Fe20 Si4 O32\n1.0\n8.514111 0.000000 0.000000\n0.000000 5.988060 0.000000\n0.000000 0.045340 12.081045\nFe Si O\n20 4 32\ndirect\n0.248405 0.247252 0.752836 Fe\n0.751595 0.752748 0.247164 Fe\n0.370443 0.750317 0.374185 Fe\n0.504170 0.506991 0.124105 Fe\n0.870443 0.249683 0.125815 Fe\n0.251595 0.247252 0.252836 Fe\n0.280739 0.249470 0.501081 Fe\n0.001118 0.997821 0.624359 Fe\n0.501118 0.002179 0.875641 Fe\n0.498882 0.997821 0.124359 Fe\n0.719261 0.750530 0.498919 Fe\n0.748405 0.752748 0.747164 Fe\n0.780739 0.750530 0.998919 Fe\n0.004170 0.493009 0.375895 Fe\n0.995830 0.506991 0.624105 Fe\n0.495830 0.493009 0.875895 Fe\n0.219261 0.249470 0.001081 Fe\n0.629557 0.249683 0.625815 Fe\n0.998882 0.002179 0.375641 Fe\n0.129557 0.750317 0.874185 Fe\n0.365411 0.746313 0.634623 Si\n0.865411 0.253687 0.865377 Si\n0.634589 0.253687 0.365377 Si\n0.134589 0.746313 0.134623 Si\n0.500575 0.739453 0.244665 O\n0.471043 0.745767 0.519197 O\n0.249019 0.517269 0.130300 O\n0.739997 0.506334 0.123755 O\n0.985312 0.260367 0.755635 O\n0.478172 0.270555 0.007503 O\n0.971043 0.254233 0.980803 O\n0.514688 0.260367 0.255635 O\n0.755823 0.991744 0.621423 O\n0.256724 0.978853 0.631554 O\n0.756724 0.021147 0.868446 O\n0.255823 0.008256 0.878577 O\n0.744177 0.991744 0.121423 O\n0.243276 0.978853 0.131554 O\n0.978172 0.729445 0.492497 O\n0.485312 0.739633 0.744365 O\n0.999425 0.739453 0.744665 O\n0.521828 0.729445 0.992497 O\n0.239997 0.493666 0.376245 O\n0.749019 0.482731 0.369700 O\n0.250981 0.517269 0.630300 O\n0.760003 0.506334 0.623755 O\n0.260003 0.493666 0.876245 O\n0.750981 0.482731 0.869700 O\n0.000575 0.260547 0.255335 O\n0.528957 0.254233 0.480803 O\n0.021828 0.270555 0.507503 O\n0.499425 0.260547 0.755335 O\n0.743276 0.021147 0.368446 O\n0.244177 0.008256 0.378577 O\n0.028957 0.745767 0.019197 O\n0.014688 0.739633 0.244365 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 4.694328631603659,
"density_atomic": 0.09091971670524611,
"volume": 615.9280080199455,
"volume_molar": 6.623580647004502,
"formula_full": "Fe20 Si4 O32",
"formula_reduced": "Fe5SiO8",
"formula_anonymous": "AB5C8",
"energy": -456.69076525,
"energy_per_atom": -8.155192236607144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.58676525,
"band_gap": 1.4485,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 87.9999509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.417000Z",
"spacegroup": 14
},
{
"id": "mp-706875",
"created_at": "2022-09-04T14:47:24.628871Z",
"structure_string": "Fe21 O23\n1.0\n6.898233 0.000000 0.000000\n3.433543 7.356118 0.000000\n2.761219 0.007058 9.355218\nFe O\n21 23\ndirect\n0.127570 0.297825 0.039951 Fe\n0.257281 0.618272 0.081103 Fe\n0.375724 0.917304 0.129639 Fe\n0.526485 0.218603 0.175481 Fe\n0.641683 0.522548 0.226066 Fe\n0.790192 0.827374 0.248716 Fe\n0.907189 0.130042 0.296637 Fe\n0.056494 0.429204 0.353354 Fe\n0.180789 0.730777 0.396114 Fe\n0.311833 0.046307 0.434916 Fe\n0.564800 0.646033 0.520418 Fe\n0.688861 0.966199 0.560688 Fe\n0.810575 0.263619 0.603400 Fe\n0.962453 0.557821 0.650512 Fe\n0.089190 0.873357 0.703704 Fe\n0.217670 0.176595 0.737518 Fe\n0.349765 0.472023 0.776634 Fe\n0.469450 0.784832 0.828923 Fe\n0.615545 0.086810 0.874065 Fe\n0.747852 0.383307 0.915331 Fe\n0.873006 0.699888 0.959313 Fe\n0.571566 0.648112 0.020849 O\n0.668717 0.964754 0.065773 O\n0.821148 0.266176 0.124333 O\n0.966968 0.556938 0.154872 O\n0.089659 0.874154 0.211923 O\n0.197074 0.184074 0.246618 O\n0.330347 0.479825 0.272924 O\n0.477626 0.790319 0.326939 O\n0.635444 0.073722 0.364333 O\n0.771666 0.383050 0.403380 O\n0.871997 0.679408 0.450889 O\n0.002428 0.994919 0.500162 O\n0.119209 0.303558 0.540797 O\n0.246576 0.635689 0.598423 O\n0.374862 0.915042 0.635134 O\n0.525357 0.201424 0.693219 O\n0.649588 0.528867 0.719592 O\n0.789095 0.834853 0.758266 O\n0.905653 0.128239 0.792215 O\n0.040991 0.434606 0.847428 O\n0.170188 0.735361 0.881882 O\n0.329750 0.049774 0.928745 O\n0.444901 0.340570 0.970561 O\n",
"nsites": 44,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.389339168694853,
"density_atomic": 0.09268558979613169,
"volume": 474.72320235304124,
"volume_molar": 6.497386242290858,
"formula_full": "Fe21 O23",
"formula_reduced": "Fe21O23",
"formula_anonymous": "A21B23",
"energy": -356.81467525999994,
"energy_per_atom": -8.109424437727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.63767526,
"band_gap": 1.3487,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.9997113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.933000Z",
"spacegroup": 1
},
{
"id": "mp-555755",
"created_at": "2022-09-04T14:39:32.282471Z",
"structure_string": "Fe20 Si12 O48\n1.0\n-5.937716 5.937716 5.937716\n5.937716 -5.937716 5.937716\n5.937716 5.937716 -5.937716\nFe Si O\n20 12 48\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.125000 0.375000 0.750000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.875000 0.750000 0.625000 Fe\n0.000000 0.000000 0.000000 Fe\n0.250000 0.875000 0.625000 Fe\n0.625000 0.250000 0.875000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.875000 0.625000 0.250000 Fe\n0.750000 0.625000 0.875000 Fe\n0.375000 0.750000 0.125000 Fe\n0.625000 0.875000 0.750000 Fe\n0.125000 0.250000 0.375000 Fe\n0.000000 0.000000 0.500000 Fe\n0.250000 0.375000 0.125000 Fe\n0.375000 0.125000 0.250000 Fe\n0.750000 0.125000 0.375000 Fe\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.411517 0.104278 0.622016 O\n0.588483 0.895722 0.377984 O\n0.088483 0.877984 0.395722 O\n0.104278 0.622016 0.411517 O\n0.482262 0.604278 0.192761 O\n0.289501 0.482262 0.377984 O\n0.210499 0.122016 0.017738 O\n0.895722 0.377984 0.588483 O\n0.192761 0.210499 0.588483 O\n0.307239 0.911517 0.289501 O\n0.807239 0.517738 0.395722 O\n0.604278 0.911517 0.122016 O\n0.307239 0.895722 0.017738 O\n0.104278 0.982262 0.692761 O\n0.377984 0.588483 0.895722 O\n0.122016 0.017738 0.210499 O\n0.789501 0.411517 0.807239 O\n0.395722 0.807239 0.517738 O\n0.411517 0.807239 0.789501 O\n0.192761 0.482262 0.604278 O\n0.017738 0.210499 0.122016 O\n0.982262 0.692761 0.104278 O\n0.692761 0.104278 0.982262 O\n0.877984 0.982262 0.789501 O\n0.604278 0.192761 0.482262 O\n0.982262 0.789501 0.877984 O\n0.622016 0.411517 0.104278 O\n0.122016 0.604278 0.911517 O\n0.210499 0.588483 0.192761 O\n0.911517 0.122016 0.604278 O\n0.088483 0.710499 0.692761 O\n0.517738 0.622016 0.710499 O\n0.911517 0.289501 0.307239 O\n0.895722 0.017738 0.307239 O\n0.807239 0.789501 0.411517 O\n0.710499 0.517738 0.622016 O\n0.517738 0.395722 0.807239 O\n0.017738 0.307239 0.895722 O\n0.877984 0.395722 0.088483 O\n0.710499 0.692761 0.088483 O\n0.622016 0.710499 0.517738 O\n0.289501 0.307239 0.911517 O\n0.482262 0.377984 0.289501 O\n0.789501 0.877984 0.982262 O\n0.395722 0.088483 0.877984 O\n0.377984 0.289501 0.482262 O\n0.588483 0.192761 0.210499 O\n0.692761 0.088483 0.710499 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 4.4061046024635395,
"density_atomic": 0.09553702890840826,
"volume": 837.3716548867803,
"volume_molar": 6.303462467702915,
"formula_full": "Fe20 Si12 O48",
"formula_reduced": "Fe5(SiO4)3",
"formula_anonymous": "A3B5C12",
"energy": -657.59636977,
"energy_per_atom": -8.219954622125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -579.50036977,
"band_gap": 2.2601,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.9996075,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.323000Z",
"spacegroup": 230
},
{
"id": "mp-1195295",
"created_at": "2022-09-04T14:45:14.842555Z",
"structure_string": "Ca4 Fe20 O28\n1.0\n0.032965 0.000000 5.394897\n5.896021 0.000000 -1.808734\n0.000000 18.023941 0.000000\nCa Fe O\n4 20 28\ndirect\n0.583047 0.895220 0.250000 Ca\n0.416953 0.104780 0.750000 Ca\n0.578784 0.394150 0.250000 Ca\n0.421216 0.605850 0.750000 Ca\n0.551113 0.138934 0.074550 Fe\n0.448887 0.861066 0.574550 Fe\n0.448887 0.861066 0.925450 Fe\n0.551113 0.138934 0.425450 Fe\n0.919100 0.229243 0.848296 Fe\n0.080900 0.770757 0.348296 Fe\n0.080900 0.770757 0.151704 Fe\n0.919100 0.229243 0.651704 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.548914 0.636810 0.073647 Fe\n0.451086 0.363190 0.573647 Fe\n0.451086 0.363190 0.926353 Fe\n0.548914 0.636810 0.426353 Fe\n0.916330 0.727410 0.845321 Fe\n0.083670 0.272590 0.345321 Fe\n0.083670 0.272590 0.154679 Fe\n0.916330 0.727410 0.654679 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.899731 0.225312 0.250000 O\n0.100269 0.774688 0.750000 O\n0.849004 0.957068 0.394649 O\n0.150996 0.042932 0.894649 O\n0.150996 0.042932 0.605351 O\n0.849004 0.957068 0.105351 O\n0.258570 0.827059 0.468192 O\n0.741430 0.172941 0.968192 O\n0.741430 0.172941 0.531808 O\n0.258570 0.827059 0.031808 O\n0.344399 0.080152 0.329911 O\n0.655601 0.919848 0.829911 O\n0.655601 0.919848 0.670089 O\n0.344399 0.080152 0.170089 O\n0.917679 0.729946 0.250000 O\n0.082321 0.270054 0.750000 O\n0.844975 0.469352 0.391299 O\n0.155025 0.530648 0.891299 O\n0.155025 0.530648 0.608701 O\n0.844975 0.469352 0.108701 O\n0.265687 0.304195 0.468761 O\n0.734313 0.695805 0.968761 O\n0.734313 0.695805 0.531239 O\n0.265687 0.304195 0.031239 O\n0.344081 0.593919 0.331065 O\n0.655919 0.406081 0.831065 O\n0.655919 0.406081 0.668935 O\n0.344081 0.593919 0.168935 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O",
"density": 4.987490472538873,
"density_atomic": 0.09053115978462696,
"volume": 574.3878695877493,
"volume_molar": 6.652008849026825,
"formula_full": "Ca4 Fe20 O28",
"formula_reduced": "CaFe5O7",
"formula_anonymous": "AB5C7",
"energy": -410.44624071,
"energy_per_atom": -7.893196936730769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.09024071,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.9995142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.163000Z",
"spacegroup": 11
},
{
"id": "mp-560083",
"created_at": "2022-09-04T14:42:21.129818Z",
"structure_string": "Ca8 Mn24 O48\n1.0\n11.422695 0.000000 0.000000\n0.000000 8.720042 0.000000\n0.000000 5.870172 9.166328\nCa Mn O\n8 24 48\ndirect\n0.166516 0.554137 0.251298 Ca\n0.666516 0.445863 0.248702 Ca\n0.833484 0.445863 0.748702 Ca\n0.333484 0.554137 0.751298 Ca\n0.165603 0.942109 0.257267 Ca\n0.665603 0.057891 0.242733 Ca\n0.834397 0.057891 0.742733 Ca\n0.334397 0.942109 0.757267 Ca\n0.381786 0.455985 0.443860 Mn\n0.881786 0.544015 0.056140 Mn\n0.618214 0.544015 0.556140 Mn\n0.118214 0.455985 0.943860 Mn\n0.881981 0.869814 0.072500 Mn\n0.381981 0.130186 0.427500 Mn\n0.118019 0.130186 0.927500 Mn\n0.618019 0.869814 0.572500 Mn\n0.904971 0.470577 0.418398 Mn\n0.404971 0.529423 0.081602 Mn\n0.095029 0.529423 0.581602 Mn\n0.595029 0.470577 0.918398 Mn\n0.403056 0.859806 0.090675 Mn\n0.903056 0.140194 0.409325 Mn\n0.596944 0.140194 0.909325 Mn\n0.096944 0.859806 0.590675 Mn\n0.395896 0.795590 0.431072 Mn\n0.895896 0.204410 0.068928 Mn\n0.604104 0.204410 0.568928 Mn\n0.104104 0.795590 0.931072 Mn\n0.903851 0.805933 0.416994 Mn\n0.403851 0.194067 0.083006 Mn\n0.096149 0.194067 0.583006 Mn\n0.596149 0.805933 0.916994 Mn\n0.850888 0.605239 0.210106 O\n0.350888 0.394761 0.289894 O\n0.149112 0.394761 0.789894 O\n0.649112 0.605239 0.710106 O\n0.334998 0.710957 0.306853 O\n0.834998 0.289043 0.193147 O\n0.665002 0.289043 0.693147 O\n0.165002 0.710957 0.806853 O\n0.521854 0.670609 0.112564 O\n0.021854 0.329391 0.387436 O\n0.478146 0.329391 0.887436 O\n0.978146 0.670609 0.612564 O\n0.023382 0.662406 0.382133 O\n0.523382 0.337594 0.117867 O\n0.976618 0.337594 0.617867 O\n0.476618 0.662406 0.882133 O\n0.301243 0.728077 0.032385 O\n0.801243 0.271923 0.467615 O\n0.698757 0.271923 0.967615 O\n0.198757 0.728077 0.532385 O\n0.804338 0.597156 0.477348 O\n0.304338 0.402844 0.022652 O\n0.195662 0.402844 0.522652 O\n0.695662 0.597156 0.977348 O\n0.578187 0.459459 0.428641 O\n0.078187 0.540541 0.071359 O\n0.421813 0.540541 0.571359 O\n0.921813 0.459459 0.928641 O\n0.088934 0.868515 0.076117 O\n0.588934 0.131485 0.423883 O\n0.911066 0.131485 0.923883 O\n0.411066 0.868515 0.576117 O\n0.849384 0.947547 0.208314 O\n0.349384 0.052453 0.291686 O\n0.150616 0.052453 0.791686 O\n0.650616 0.947547 0.708314 O\n0.511520 0.002583 0.126503 O\n0.011520 0.997417 0.373497 O\n0.488480 0.997417 0.873497 O\n0.988480 0.002583 0.626503 O\n0.296230 0.064581 0.039150 O\n0.796230 0.935419 0.460850 O\n0.703770 0.935419 0.960850 O\n0.203770 0.064581 0.539150 O\n0.583313 0.802629 0.433220 O\n0.083313 0.197371 0.066780 O\n0.416687 0.197371 0.566780 O\n0.916687 0.802629 0.933220 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.3778630649922246,
"density_atomic": 0.08762084475734203,
"volume": 913.0247513768297,
"volume_molar": 6.87295446269409,
"formula_full": "Ca8 Mn24 O48",
"formula_reduced": "CaMn3O6",
"formula_anonymous": "AB3C6",
"energy": -655.56982125,
"energy_per_atom": -8.194622765625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -582.56182125,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.9993635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.808000Z",
"spacegroup": 14
},
{
"id": "mp-1201822",
"created_at": "2022-09-04T14:48:21.515692Z",
"structure_string": "Zn4 Fe16 Ni4 O32\n1.0\n5.961926 5.939325 0.000000\n-5.961926 5.939325 0.000000\n0.000000 0.003897 8.383960\nZn Fe Ni O\n4 16 4 32\ndirect\n0.999642 0.499795 0.008741 Zn\n0.003102 0.003102 0.500801 Zn\n0.496411 0.496411 0.497010 Zn\n0.499795 0.999642 0.008741 Zn\n0.750515 0.750515 0.746590 Fe\n0.248943 0.248943 0.743864 Fe\n0.751521 0.251150 0.246592 Fe\n0.251150 0.751521 0.246592 Fe\n0.872663 0.626657 0.372395 Fe\n0.628893 0.374716 0.874324 Fe\n0.871785 0.871785 0.126853 Fe\n0.627955 0.627955 0.129321 Fe\n0.126461 0.626017 0.623268 Fe\n0.626017 0.126461 0.623268 Fe\n0.373200 0.125668 0.372467 Fe\n0.874766 0.126408 0.874578 Fe\n0.374716 0.628893 0.874324 Fe\n0.126408 0.874766 0.874578 Fe\n0.626657 0.872663 0.372395 Fe\n0.125668 0.373200 0.372467 Fe\n0.374653 0.874907 0.625374 Ni\n0.126507 0.126507 0.126439 Ni\n0.874907 0.374653 0.625374 Ni\n0.372258 0.372258 0.127897 Ni\n0.617268 0.112182 0.378212 O\n0.874415 0.874415 0.891065 O\n0.121118 0.383351 0.610096 O\n0.391806 0.623360 0.120721 O\n0.356977 0.356977 0.370672 O\n0.133368 0.639463 0.867097 O\n0.641311 0.859558 0.141653 O\n0.863238 0.129282 0.640805 O\n0.112182 0.617268 0.378212 O\n0.620308 0.620308 0.888835 O\n0.113062 0.113062 0.875338 O\n0.381984 0.381984 0.877503 O\n0.886324 0.388985 0.373798 O\n0.388985 0.886324 0.373798 O\n0.623588 0.881455 0.607571 O\n0.109167 0.875290 0.114850 O\n0.623360 0.391806 0.120721 O\n0.875290 0.109167 0.114850 O\n0.383351 0.121118 0.610096 O\n0.881455 0.623588 0.607571 O\n0.861332 0.861332 0.362116 O\n0.370272 0.864466 0.870273 O\n0.864466 0.370272 0.870273 O\n0.639463 0.133368 0.867097 O\n0.140106 0.140106 0.369494 O\n0.638245 0.638245 0.361220 O\n0.130883 0.367789 0.144980 O\n0.631738 0.363717 0.634695 O\n0.129282 0.863238 0.640805 O\n0.363717 0.631738 0.634695 O\n0.859558 0.641311 0.141653 O\n0.367789 0.130883 0.144980 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Zn",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Ni-O-Zn",
"density": 5.319077102501361,
"density_atomic": 0.09431595400051679,
"volume": 593.7489642493905,
"volume_molar": 6.385071140739353,
"formula_full": "Zn4 Fe16 Ni4 O32",
"formula_reduced": "ZnFe4NiO8",
"formula_anonymous": "ABC4D8",
"energy": -411.01505668,
"energy_per_atom": -7.339554583571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.77105668,
"band_gap": 1.1434999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 87.9974522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:09.419000Z",
"spacegroup": 8
},
{
"id": "mp-759222",
"created_at": "2022-09-04T14:44:07.794648Z",
"structure_string": "Fe18 O18 F18\n1.0\n3.087707 0.000000 0.000000\n0.000000 14.239799 0.000000\n0.000000 0.009157 14.239818\nFe O F\n18 18 18\ndirect\n0.000000 0.993714 0.015678 Fe\n0.000000 0.327902 0.011629 Fe\n0.000000 0.672769 0.995521 Fe\n0.500000 0.161931 0.153834 Fe\n0.500000 0.493905 0.155058 Fe\n0.500000 0.842739 0.179271 Fe\n0.000000 0.994481 0.341553 Fe\n0.000000 0.336727 0.343175 Fe\n0.000000 0.676704 0.335613 Fe\n0.500000 0.504239 0.484571 Fe\n0.500000 0.143334 0.501013 Fe\n0.500000 0.832489 0.487626 Fe\n0.000000 0.003868 0.673631 Fe\n0.000000 0.329444 0.676500 Fe\n0.000000 0.665698 0.680142 Fe\n0.500000 0.163868 0.820233 Fe\n0.500000 0.495343 0.817595 Fe\n0.500000 0.835243 0.816663 Fe\n0.500000 0.269756 0.068102 O\n0.500000 0.930896 0.065357 O\n0.000000 0.103265 0.102847 O\n0.000000 0.435632 0.101377 O\n0.000000 0.904335 0.235225 O\n0.500000 0.729443 0.266549 O\n0.500000 0.601363 0.394243 O\n0.500000 0.939645 0.402438 O\n0.000000 0.106722 0.430686 O\n0.000000 0.431407 0.433035 O\n0.000000 0.767429 0.439480 O\n0.500000 0.062111 0.605528 O\n0.500000 0.268738 0.729825 O\n0.500000 0.602160 0.731430 O\n0.500000 0.937123 0.729687 O\n0.000000 0.102210 0.772950 O\n0.000000 0.433952 0.765952 O\n0.000000 0.769274 0.767619 O\n0.500000 0.602210 0.067652 F\n0.000000 0.769612 0.105571 F\n0.000000 0.239142 0.239130 F\n0.000000 0.557493 0.228962 F\n0.500000 0.072885 0.268220 F\n0.500000 0.395715 0.269045 F\n0.500000 0.268440 0.398007 F\n0.000000 0.235636 0.560622 F\n0.000000 0.564124 0.564381 F\n0.000000 0.894263 0.567827 F\n0.500000 0.401342 0.597549 F\n0.500000 0.730868 0.602171 F\n0.000000 0.234736 0.900163 F\n0.000000 0.560010 0.897808 F\n0.000000 0.899783 0.896921 F\n0.500000 0.065615 0.938002 F\n0.500000 0.398005 0.936485 F\n0.500000 0.740268 0.929846 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.336783576368974,
"density_atomic": 0.08624806885607716,
"volume": 626.100974969193,
"volume_molar": 6.982348520810586,
"formula_full": "Fe18 O18 F18",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -384.771426,
"energy_per_atom": -7.1253967777777785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.481426,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.9958097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.212000Z",
"spacegroup": 6
},
{
"id": "mp-21671",
"created_at": "2022-09-04T14:42:43.606789Z",
"structure_string": "Sr4 Eu8 Fe8 O28\n1.0\n5.426672 0.000000 0.000000\n0.000000 5.426672 0.000000\n0.000000 0.000000 20.043572\nSr Eu Fe O\n4 8 8 28\ndirect\n0.751822 0.751822 0.000000 Sr\n0.748178 0.251822 0.500000 Sr\n0.251822 0.748178 0.500000 Sr\n0.248178 0.248178 0.000000 Sr\n0.757622 0.757622 0.816634 Eu\n0.242378 0.242378 0.816634 Eu\n0.757622 0.757622 0.183366 Eu\n0.257622 0.742378 0.316634 Eu\n0.742378 0.257622 0.316634 Eu\n0.742378 0.257622 0.683366 Eu\n0.257622 0.742378 0.683366 Eu\n0.242378 0.242378 0.183366 Eu\n0.751103 0.751103 0.596612 Fe\n0.248897 0.248897 0.596612 Fe\n0.751103 0.751103 0.403388 Fe\n0.251103 0.748897 0.096612 Fe\n0.748897 0.251103 0.096612 Fe\n0.748897 0.251103 0.903388 Fe\n0.251103 0.748897 0.903388 Fe\n0.248897 0.248897 0.403388 Fe\n0.736808 0.263192 0.000000 O\n0.236808 0.236808 0.500000 O\n0.763192 0.763192 0.500000 O\n0.263192 0.736808 0.000000 O\n0.000000 0.000000 0.605601 O\n0.500000 0.500000 0.105601 O\n0.500000 0.500000 0.894399 O\n0.000000 0.000000 0.394399 O\n0.000000 0.000000 0.905572 O\n0.500000 0.500000 0.405572 O\n0.500000 0.500000 0.594428 O\n0.000000 0.000000 0.094428 O\n0.731470 0.731470 0.699990 O\n0.268530 0.268530 0.699990 O\n0.731470 0.731470 0.300010 O\n0.231470 0.768530 0.199990 O\n0.768530 0.231470 0.199990 O\n0.768530 0.231470 0.800010 O\n0.231470 0.768530 0.800010 O\n0.268530 0.268530 0.300010 O\n0.000000 0.500000 0.400066 O\n0.000000 0.500000 0.900066 O\n0.500000 0.000000 0.099934 O\n0.500000 0.000000 0.599934 O\n0.000000 0.500000 0.599934 O\n0.000000 0.500000 0.099934 O\n0.500000 0.000000 0.900066 O\n0.500000 0.000000 0.400066 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sr",
"Eu",
"Fe",
"O"
],
"chemical_system": "Eu-Fe-O-Sr",
"density": 6.923202105374406,
"density_atomic": 0.08132029989815462,
"volume": 590.2585216743556,
"volume_molar": 7.405458129817668,
"formula_full": "Sr4 Eu8 Fe8 O28",
"formula_reduced": "SrEu2Fe2O7",
"formula_anonymous": "AB2C2D7",
"energy": -417.10774953,
"energy_per_atom": -8.689744781875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.82374953,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.9946442,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.409000Z",
"spacegroup": 136
},
{
"id": "mp-1076273",
"created_at": "2022-09-04T14:46:09.356396Z",
"structure_string": "Sr16 Ca16 Co24 Cu8 O80\n1.0\n0.030168 -0.012027 10.759743\n11.030823 0.004855 0.030942\n-5.522772 15.627573 -5.411830\nSr Ca Co Cu O\n16 16 24 8 80\ndirect\n0.304473 0.557702 0.619377 Sr\n0.808693 0.061718 0.612605 Sr\n0.810113 0.557878 0.617497 Sr\n0.189813 0.435625 0.383012 Sr\n0.196160 0.446631 0.885770 Sr\n0.688045 0.433855 0.382882 Sr\n0.696007 0.936580 0.381338 Sr\n0.700536 0.936606 0.892784 Sr\n0.063644 0.304113 0.616096 Sr\n0.057377 0.808233 0.618458 Sr\n0.561737 0.306224 0.614645 Sr\n0.556842 0.798293 0.611574 Sr\n0.441150 0.193743 0.380630 Sr\n0.441993 0.197960 0.885439 Sr\n0.944369 0.194577 0.384465 Sr\n0.948577 0.192016 0.886468 Sr\n0.306413 0.065237 0.109760 Ca\n0.308238 0.065364 0.608669 Ca\n0.300617 0.566610 0.108094 Ca\n0.799644 0.066009 0.108920 Ca\n0.804955 0.568471 0.111132 Ca\n0.194110 0.928986 0.385438 Ca\n0.198809 0.936555 0.896938 Ca\n0.699583 0.439956 0.894040 Ca\n0.057357 0.288416 0.109121 Ca\n0.058120 0.792643 0.109046 Ca\n0.545632 0.294271 0.106633 Ca\n0.546568 0.795674 0.107912 Ca\n0.433363 0.704612 0.384826 Ca\n0.444983 0.705512 0.894967 Ca\n0.940569 0.706759 0.387103 Ca\n0.948555 0.706928 0.895633 Ca\n0.009664 0.000293 0.002703 Co\n0.010165 0.003632 0.506060 Co\n0.006046 0.499704 0.001663 Co\n0.000662 0.499066 0.500610 Co\n0.502365 0.999686 0.001617 Co\n0.494939 0.996826 0.488814 Co\n0.503926 0.501841 0.002698 Co\n0.499796 0.499343 0.502147 Co\n0.254585 0.252138 0.000879 Co\n0.253289 0.249074 0.500663 Co\n0.254417 0.752633 0.004374 Co\n0.252615 0.751524 0.505331 Co\n0.760933 0.258647 0.013506 Co\n0.754223 0.250752 0.502132 Co\n0.757201 0.749898 0.002707 Co\n0.749646 0.748223 0.499275 Co\n0.104724 0.085396 0.244608 Co\n0.104585 0.596725 0.244657 Co\n0.610330 0.088259 0.241797 Co\n0.608526 0.090999 0.750375 Co\n0.604577 0.594325 0.244393 Co\n0.354410 0.409012 0.243493 Co\n0.853663 0.409399 0.246273 Co\n0.862579 0.897163 0.241511 Co\n0.124608 0.094219 0.754870 Cu\n0.117160 0.612640 0.756549 Cu\n0.619709 0.601960 0.757033 Cu\n0.378001 0.405389 0.755186 Cu\n0.346163 0.899223 0.243606 Cu\n0.362799 0.889677 0.754518 Cu\n0.866465 0.408142 0.758681 Cu\n0.865219 0.896132 0.752471 Cu\n0.125488 0.108363 0.490977 O\n0.133509 0.124964 0.994234 O\n0.109210 0.616034 0.489689 O\n0.124746 0.629418 0.990651 O\n0.620961 0.113479 0.491167 O\n0.632693 0.134979 0.994936 O\n0.607942 0.614308 0.488266 O\n0.630371 0.631870 0.992710 O\n0.129752 0.385951 0.015987 O\n0.130093 0.370191 0.505858 O\n0.129072 0.883028 0.010856 O\n0.132722 0.866581 0.499879 O\n0.632978 0.392489 0.015578 O\n0.628650 0.371330 0.502237 O\n0.630214 0.887381 0.014669 O\n0.627890 0.863993 0.495691 O\n0.369260 0.123436 0.491257 O\n0.379071 0.114759 0.992530 O\n0.364486 0.628885 0.491641 O\n0.383268 0.620516 0.996132 O\n0.875423 0.124956 0.494754 O\n0.884373 0.114482 0.999406 O\n0.863476 0.628139 0.491440 O\n0.877529 0.608925 0.991392 O\n0.380262 0.383003 0.015200 O\n0.378709 0.384496 0.502632 O\n0.379296 0.879885 0.014580 O\n0.386699 0.890380 0.510810 O\n0.878458 0.376162 0.014568 O\n0.879666 0.384493 0.503253 O\n0.881778 0.873589 0.014718 O\n0.887320 0.884109 0.503363 O\n0.099970 0.097477 0.141599 O\n0.097641 0.083035 0.638163 O\n0.081808 0.602269 0.138094 O\n0.068207 0.589218 0.638581 O\n0.588871 0.104619 0.137809 O\n0.598112 0.102011 0.648389 O\n0.585789 0.606667 0.139972 O\n0.572810 0.579949 0.638410 O\n0.428917 0.404502 0.350803 O\n0.450670 0.412801 0.868863 O\n0.425714 0.910873 0.361318 O\n0.447511 0.904701 0.867928 O\n0.929645 0.406800 0.354475 O\n0.943653 0.407164 0.868879 O\n0.941274 0.897579 0.349940 O\n0.944762 0.909732 0.867982 O\n0.342393 0.289433 0.141122 O\n0.333666 0.295155 0.640423 O\n0.318619 0.787436 0.129713 O\n0.316149 0.796021 0.638030 O\n0.845841 0.288926 0.143171 O\n0.831815 0.312637 0.643062 O\n0.845496 0.782445 0.137097 O\n0.813812 0.800555 0.634600 O\n0.181601 0.195169 0.352069 O\n0.191070 0.213750 0.865857 O\n0.196094 0.702382 0.351528 O\n0.205715 0.711986 0.871578 O\n0.685956 0.189411 0.351824 O\n0.690022 0.212774 0.852504 O\n0.697129 0.695865 0.351722 O\n0.707428 0.704903 0.868430 O\n0.436671 0.048597 0.237799 O\n0.439649 0.060241 0.743075 O\n0.423422 0.574093 0.245611 O\n0.453126 0.572439 0.764345 O\n0.923587 0.059171 0.237723 O\n0.951634 0.043111 0.748101 O\n0.925088 0.571285 0.248085 O\n0.950531 0.572625 0.765448 O\n0.172485 0.432194 0.238074 O\n0.211177 0.463928 0.749742 O\n0.163389 0.921736 0.246447 O\n0.200163 0.940086 0.766274 O\n0.670828 0.428355 0.236844 O\n0.698664 0.445129 0.761544 O\n0.681770 0.926216 0.235922 O\n0.681257 0.942283 0.753498 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.697536651826083,
"density_atomic": 0.0776541790304052,
"volume": 1854.3754089991392,
"volume_molar": 7.755076204774575,
"formula_full": "Sr16 Ca16 Co24 Cu8 O80",
"formula_reduced": "Sr2Ca2Co3CuO10",
"formula_anonymous": "AB2C2D3E10",
"energy": -956.76293909,
"energy_per_atom": -6.644187077013889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -862.49093909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.5311784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.806000Z",
"spacegroup": 1
},
{
"id": "mp-1076664",
"created_at": "2022-09-04T14:45:27.946948Z",
"structure_string": "La28 Sm4 Ti4 V28 O80\n1.0\n-0.015217 -0.016179 11.041116\n11.469771 -0.018714 -0.015321\n-5.751947 16.190655 -5.534796\nLa Sm Ti V O\n28 4 4 28 80\ndirect\n0.312026 0.065545 0.119041 La\n0.314126 0.052058 0.614980 La\n0.311181 0.564299 0.618888 La\n0.809149 0.059176 0.625489 La\n0.800656 0.560929 0.115283 La\n0.815925 0.559769 0.620627 La\n0.199587 0.440946 0.386887 La\n0.186244 0.434379 0.877096 La\n0.191469 0.940748 0.379371 La\n0.192484 0.939144 0.875967 La\n0.693687 0.436907 0.385537 La\n0.704993 0.946571 0.388334 La\n0.693040 0.934473 0.879113 La\n0.064561 0.305578 0.114571 La\n0.052897 0.308863 0.623302 La\n0.063857 0.810469 0.623226 La\n0.553293 0.308736 0.117832 La\n0.567006 0.306381 0.614158 La\n0.560345 0.807795 0.115229 La\n0.566213 0.802586 0.620697 La\n0.448752 0.197088 0.379893 La\n0.453263 0.199626 0.886471 La\n0.445987 0.696401 0.387661 La\n0.430753 0.688009 0.879554 La\n0.945183 0.195510 0.380693 La\n0.930572 0.186444 0.874899 La\n0.948640 0.697878 0.389388 La\n0.946791 0.682008 0.876120 La\n0.310119 0.560415 0.106198 Sm\n0.816235 0.066359 0.116382 Sm\n0.696782 0.441399 0.886442 Sm\n0.057152 0.798879 0.111905 Sm\n0.003847 0.996877 0.000238 Ti\n0.003094 0.499370 0.000526 Ti\n0.505557 0.000934 0.000332 Ti\n0.754169 0.752128 0.000591 Ti\n0.006188 0.001448 0.501760 V\n0.005537 0.498037 0.499109 V\n0.502366 0.998270 0.496420 V\n0.506154 0.500043 0.998971 V\n0.503985 0.500394 0.499913 V\n0.252094 0.248464 0.997394 V\n0.252985 0.247656 0.500269 V\n0.253844 0.753446 0.003097 V\n0.254823 0.749737 0.498678 V\n0.759706 0.249346 0.002870 V\n0.754064 0.249312 0.499758 V\n0.754302 0.750385 0.499590 V\n0.123062 0.115323 0.248600 V\n0.104316 0.125464 0.750025 V\n0.098885 0.617656 0.247494 V\n0.115495 0.625665 0.750292 V\n0.624263 0.120721 0.246790 V\n0.625609 0.122052 0.749676 V\n0.601006 0.611912 0.252535 V\n0.621292 0.625085 0.753785 V\n0.355485 0.387904 0.249196 V\n0.372149 0.388502 0.745277 V\n0.366466 0.893534 0.250367 V\n0.371002 0.880163 0.752000 V\n0.850925 0.384470 0.248026 V\n0.862830 0.359937 0.752432 V\n0.872853 0.883927 0.249595 V\n0.867745 0.860819 0.753164 V\n0.118731 0.110506 0.471317 O\n0.112318 0.105004 0.975275 O\n0.119903 0.613090 0.472276 O\n0.114390 0.614912 0.983212 O\n0.615599 0.116799 0.472186 O\n0.617927 0.107449 0.976017 O\n0.616874 0.616396 0.472567 O\n0.622161 0.620095 0.978345 O\n0.133458 0.388436 0.014145 O\n0.144205 0.381120 0.532138 O\n0.137997 0.892642 0.033082 O\n0.137420 0.876452 0.518886 O\n0.643226 0.385081 0.033012 O\n0.641993 0.383081 0.522002 O\n0.641576 0.887596 0.017193 O\n0.640834 0.881730 0.524958 O\n0.360470 0.112038 0.466038 O\n0.376406 0.113621 0.985909 O\n0.366728 0.617255 0.476849 O\n0.357263 0.604557 0.967165 O\n0.870444 0.121092 0.478475 O\n0.867659 0.102640 0.975508 O\n0.863989 0.614430 0.472242 O\n0.871847 0.618461 0.989273 O\n0.391695 0.393235 0.030487 O\n0.386330 0.382804 0.522345 O\n0.394175 0.892502 0.023686 O\n0.391175 0.882332 0.523750 O\n0.894066 0.397779 0.027980 O\n0.888917 0.386483 0.526883 O\n0.892347 0.888414 0.027533 O\n0.890324 0.888133 0.528966 O\n0.054930 0.101243 0.121825 O\n0.091884 0.107117 0.631110 O\n0.085906 0.602773 0.126246 O\n0.067295 0.607430 0.626321 O\n0.580445 0.094118 0.120703 O\n0.565671 0.105708 0.626122 O\n0.569958 0.611292 0.132012 O\n0.568007 0.601587 0.628565 O\n0.439610 0.398839 0.370667 O\n0.470949 0.394361 0.867242 O\n0.445482 0.890422 0.365277 O\n0.436485 0.901359 0.879008 O\n0.948518 0.393576 0.368561 O\n0.927902 0.411592 0.882041 O\n0.930273 0.896556 0.369818 O\n0.939505 0.893037 0.881894 O\n0.303079 0.274066 0.125932 O\n0.336453 0.266361 0.630660 O\n0.336643 0.770238 0.131094 O\n0.316956 0.774555 0.626088 O\n0.844948 0.271129 0.132289 O\n0.807938 0.266907 0.624887 O\n0.812862 0.779162 0.122750 O\n0.814183 0.766852 0.625219 O\n0.174924 0.227052 0.369899 O\n0.221293 0.227770 0.870205 O\n0.200287 0.728070 0.368593 O\n0.179110 0.733755 0.875716 O\n0.693629 0.225605 0.372973 O\n0.696717 0.235044 0.875041 O\n0.694299 0.729955 0.369151 O\n0.704924 0.723938 0.880727 O\n0.442834 0.056224 0.247045 O\n0.440584 0.065291 0.752427 O\n0.408114 0.571524 0.241282 O\n0.440877 0.561186 0.752899 O\n0.934413 0.055353 0.241781 O\n0.944411 0.033078 0.756023 O\n0.915738 0.565537 0.250161 O\n0.943377 0.533196 0.749836 O\n0.166590 0.442312 0.250192 O\n0.199387 0.453780 0.753139 O\n0.178489 0.932702 0.236071 O\n0.195129 0.956550 0.750127 O\n0.673405 0.446817 0.251535 O\n0.676895 0.438479 0.756223 O\n0.682862 0.934665 0.250110 O\n0.696315 0.951321 0.752807 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Ti",
"V",
"O"
],
"chemical_system": "La-O-Sm-Ti-V",
"density": 5.9903008238088775,
"density_atomic": 0.07030744756772576,
"volume": 2048.14717333164,
"volume_molar": 8.565437899305037,
"formula_full": "La28 Sm4 Ti4 V28 O80",
"formula_reduced": "La7SmTiV7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1266.15322825,
"energy_per_atom": -8.79273075173611,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1163.59322825,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.4151881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.443000Z",
"spacegroup": 1
}
]
}