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=12156",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=12154",
"results": [
{
"id": "mp-1245064",
"created_at": "2022-09-04T14:47:20.085244Z",
"structure_string": "Cr32 O48\n1.0\n10.504236 0.474440 0.236169\n0.465622 9.970695 -0.196096\n0.234059 -0.206291 9.101934\nCr O\n32 48\ndirect\n0.532725 0.717164 0.645536 Cr\n0.375906 0.265844 0.782063 Cr\n0.659046 0.156292 0.937117 Cr\n0.378699 0.869895 0.472254 Cr\n0.386250 0.303979 0.114152 Cr\n0.743913 0.936612 0.150228 Cr\n0.507272 0.932886 0.845087 Cr\n0.060114 0.885460 0.297029 Cr\n0.234793 0.823451 0.838039 Cr\n0.749849 0.681131 0.885628 Cr\n0.858304 0.587198 0.178190 Cr\n0.036602 0.236543 0.320935 Cr\n0.603253 0.087502 0.561301 Cr\n0.832878 0.390232 0.900851 Cr\n0.948713 0.893020 0.813297 Cr\n0.131111 0.202776 0.829235 Cr\n0.782901 0.859444 0.536773 Cr\n0.922248 0.130026 0.064999 Cr\n0.839922 0.243229 0.588762 Cr\n0.479785 0.569837 0.922235 Cr\n0.314485 0.750528 0.127529 Cr\n0.104487 0.715160 0.535839 Cr\n0.252546 0.048478 0.081419 Cr\n0.467976 0.459865 0.467790 Cr\n0.648229 0.406841 0.715838 Cr\n0.118768 0.048723 0.586335 Cr\n0.094413 0.448358 0.003532 Cr\n0.186728 0.345700 0.590719 Cr\n0.166599 0.498115 0.308948 Cr\n0.585212 0.701391 0.256271 Cr\n0.691581 0.306641 0.295239 Cr\n0.506565 0.024875 0.260742 Cr\n0.253491 0.157201 0.659659 O\n0.528896 0.122773 0.772117 O\n0.989488 0.290380 0.950967 O\n0.920940 0.957717 0.176012 O\n0.824661 0.436242 0.678058 O\n0.054074 0.066434 0.397368 O\n0.103952 0.005840 0.809886 O\n0.670868 0.509279 0.906304 O\n0.648333 0.289967 0.528834 O\n0.090779 0.753346 0.744832 O\n0.170835 0.893608 0.122336 O\n0.193491 0.876050 0.489530 O\n0.362403 0.138815 0.207620 O\n0.086474 0.159807 0.142204 O\n0.679289 0.861554 0.340019 O\n0.011212 0.464071 0.211368 O\n0.296696 0.659592 0.930408 O\n0.172603 0.688039 0.279195 O\n0.715563 0.537736 0.280016 O\n0.749749 0.251332 0.794681 O\n0.870653 0.281794 0.376916 O\n0.764432 0.265810 0.080739 O\n0.192617 0.382417 0.807504 O\n0.810667 0.023259 0.948860 O\n0.788773 0.051364 0.579705 O\n0.478741 0.665064 0.445080 O\n0.142764 0.528410 0.523551 O\n0.379967 0.840135 0.691178 O\n0.290937 0.193607 0.954215 O\n0.372401 0.354784 0.584569 O\n0.661676 0.116075 0.287532 O\n0.579158 0.005501 0.039954 O\n0.822268 0.777825 0.730743 O\n0.360090 0.907396 0.970119 O\n0.733325 0.736327 0.095922 O\n0.245330 0.439259 0.114176 O\n0.472567 0.363524 0.928527 O\n0.466560 0.617726 0.129385 O\n0.422621 0.854460 0.261370 O\n0.175432 0.310473 0.378769 O\n0.912375 0.556583 0.970064 O\n0.954424 0.804096 0.450515 O\n0.566583 0.739761 0.856954 O\n0.500596 0.367378 0.278842 O\n0.607754 0.893556 0.632132 O\n0.507425 0.535342 0.681210 O\n0.024442 0.228732 0.643957 O\n0.447730 0.039989 0.465996 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 4.249568336173903,
"density_atomic": 0.08418787863747357,
"volume": 950.2555628523764,
"volume_molar": 7.1532159468375465,
"formula_full": "Cr32 O48",
"formula_reduced": "Cr2O3",
"formula_anonymous": "A2B3",
"energy": -706.7933412599998,
"energy_per_atom": -8.834916765749998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -609.84934126,
"band_gap": 0.7688999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 95.9991653,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.470000Z",
"spacegroup": 1
},
{
"id": "mp-1244912",
"created_at": "2022-09-04T14:40:00.842866Z",
"structure_string": "Cr32 O48\n1.0\n9.933175 -0.169992 -0.233758\n-0.166339 9.065365 -0.084704\n-0.238449 -0.086122 10.481749\nCr O\n32 48\ndirect\n0.548483 0.468956 0.518247 Cr\n0.523827 0.116952 0.645392 Cr\n0.723149 0.094204 0.916307 Cr\n0.270971 0.973476 0.443173 Cr\n0.505750 0.328674 0.094846 Cr\n0.868923 0.871650 0.166226 Cr\n0.409751 0.958969 0.871607 Cr\n0.943680 0.729224 0.404002 Cr\n0.357449 0.738545 0.643628 Cr\n0.677524 0.660583 0.056541 Cr\n0.891839 0.597617 0.624475 Cr\n0.188134 0.412409 0.065725 Cr\n0.626009 0.824681 0.375941 Cr\n0.826643 0.346180 0.064847 Cr\n0.939860 0.890744 0.898281 Cr\n0.889967 0.196779 0.738797 Cr\n0.666616 0.753109 0.720923 Cr\n0.067251 0.508055 0.847473 Cr\n0.841924 0.995390 0.521269 Cr\n0.401002 0.617618 0.921908 Cr\n0.303487 0.912277 0.139030 Cr\n0.090425 0.865785 0.679064 Cr\n0.143624 0.113756 0.964711 Cr\n0.766857 0.421521 0.323716 Cr\n0.616679 0.422680 0.797188 Cr\n0.328989 0.335730 0.763933 Cr\n0.077231 0.690712 0.088342 Cr\n0.045436 0.346290 0.537941 Cr\n0.308076 0.296182 0.326771 Cr\n0.361490 0.625333 0.323134 Cr\n0.031975 0.147448 0.267966 Cr\n0.554205 0.121655 0.363844 Cr\n0.205160 0.334452 0.623869 O\n0.384145 0.129895 0.763598 O\n0.985099 0.708506 0.786142 O\n0.860005 0.021606 0.034022 O\n0.959650 0.415283 0.704104 O\n0.907971 0.966654 0.345981 O\n0.058037 0.036536 0.802861 O\n0.003186 0.482870 0.033204 O\n0.649135 0.007700 0.498100 O\n0.812912 0.975516 0.762368 O\n0.107151 0.905083 0.044850 O\n0.126571 0.990628 0.536080 O\n0.457547 0.219630 0.238833 O\n0.133917 0.223555 0.128123 O\n0.327919 0.785018 0.464377 O\n0.208928 0.597654 0.966772 O\n0.404947 0.801238 0.008403 O\n0.967460 0.700812 0.234113 O\n0.553381 0.631123 0.395236 O\n0.681597 0.212271 0.762224 O\n0.872667 0.284314 0.237088 O\n0.659998 0.222808 0.041342 O\n0.349929 0.566697 0.745948 O\n0.880051 0.257819 0.913808 O\n0.795678 0.777173 0.529568 O\n0.365610 0.460153 0.440448 O\n0.057011 0.700383 0.555749 O\n0.257861 0.841203 0.764287 O\n0.175421 0.321833 0.891376 O\n0.497265 0.341667 0.657448 O\n0.485887 0.931434 0.286189 O\n0.597430 0.957524 0.922316 O\n0.867526 0.743134 0.011333 O\n0.330048 0.073911 0.010353 O\n0.709649 0.770919 0.220114 O\n0.235944 0.722090 0.211792 O\n0.460191 0.400211 0.920226 O\n0.340677 0.448144 0.189921 O\n0.207252 0.027305 0.284108 O\n0.119880 0.296759 0.374868 O\n0.667566 0.461221 0.151877 O\n0.897720 0.507329 0.449770 O\n0.604072 0.627525 0.872441 O\n0.644212 0.317908 0.428629 O\n0.501701 0.884201 0.693965 O\n0.701720 0.537119 0.657106 O\n0.905836 0.188245 0.554551 O\n0.401633 0.125910 0.478409 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 4.282364472403003,
"density_atomic": 0.08483760042524446,
"volume": 942.9781087513529,
"volume_molar": 7.098433630624044,
"formula_full": "Cr32 O48",
"formula_reduced": "Cr2O3",
"formula_anonymous": "A2B3",
"energy": -701.8608534099999,
"energy_per_atom": -8.773260667625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -604.91685341,
"band_gap": 0.5238999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 95.9991799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.533000Z",
"spacegroup": 1
},
{
"id": "mp-1245327",
"created_at": "2022-09-04T14:48:09.059642Z",
"structure_string": "Cr32 O48\n1.0\n10.045989 0.364719 -0.393689\n0.346060 10.309521 -0.757160\n-0.384967 -0.735475 10.095292\nCr O\n32 48\ndirect\n0.214661 0.555304 0.098056 Cr\n0.683751 0.917306 0.645481 Cr\n0.289502 0.444724 0.801407 Cr\n0.800282 0.156602 0.747349 Cr\n0.742634 0.316185 0.400645 Cr\n0.834470 0.605247 0.863134 Cr\n0.121085 0.822156 0.125281 Cr\n0.842973 0.576134 0.517763 Cr\n0.281181 0.877520 0.872163 Cr\n0.688717 0.793285 0.365757 Cr\n0.034545 0.725051 0.384636 Cr\n0.068136 0.636649 0.721304 Cr\n0.492076 0.075053 0.400301 Cr\n0.566621 0.904735 0.886508 Cr\n0.761433 0.337700 0.029657 Cr\n0.433091 0.121373 0.742343 Cr\n0.306385 0.528814 0.544679 Cr\n0.391186 0.313568 0.296757 Cr\n0.296549 0.313955 0.004068 Cr\n0.321550 0.805847 0.582805 Cr\n0.622126 0.402027 0.697483 Cr\n0.046416 0.023587 0.619999 Cr\n0.595135 0.665993 0.644049 Cr\n0.645996 0.109365 0.171975 Cr\n0.344071 0.070912 0.110597 Cr\n0.003018 0.338060 0.602094 Cr\n0.172475 0.044715 0.404187 Cr\n0.851329 0.860500 0.975053 Cr\n0.385639 0.665455 0.324935 Cr\n0.856156 0.588187 0.143107 Cr\n0.559923 0.539408 0.969849 Cr\n0.051431 0.149297 0.906840 Cr\n0.222465 0.693786 0.437547 O\n0.679649 0.502442 0.122624 O\n0.618564 0.358852 0.888729 O\n0.913085 0.518475 0.695687 O\n0.433850 0.238110 0.119506 O\n0.439648 0.144543 0.570020 O\n0.747300 0.266711 0.623401 O\n0.188160 0.179562 0.042175 O\n0.645440 0.572215 0.807186 O\n0.047393 0.651226 0.181223 O\n0.160834 0.457766 0.638573 O\n0.992892 0.688786 0.557790 O\n0.150371 0.439982 0.936589 O\n0.244345 0.725169 0.728047 O\n0.243568 0.984462 0.573486 O\n0.636253 0.961276 0.460643 O\n0.778304 0.711249 0.030819 O\n0.315452 0.261044 0.817938 O\n0.404015 0.025064 0.913344 O\n0.991383 0.721219 0.886666 O\n0.508607 0.005008 0.206552 O\n0.842117 0.665423 0.332598 O\n0.714853 0.742531 0.541277 O\n0.565568 0.228011 0.350672 O\n0.114999 0.982973 0.807810 O\n0.313822 0.480123 0.257948 O\n0.444784 0.649134 0.517301 O\n0.916610 0.405358 0.444765 O\n0.499501 0.857844 0.688479 O\n0.628132 0.072852 0.772593 O\n0.859540 0.175104 0.928264 O\n0.758897 0.249775 0.192777 O\n0.690446 0.977068 0.022771 O\n0.730411 0.812697 0.803462 O\n0.037887 0.913935 0.428518 O\n0.305387 0.139913 0.314128 O\n0.050863 0.165426 0.493475 O\n0.465450 0.781371 0.925329 O\n0.877699 0.465462 0.976756 O\n0.855114 0.000858 0.657466 O\n0.380918 0.487424 0.992479 O\n0.284215 0.716897 0.169994 O\n0.963153 0.915437 0.127504 O\n0.993292 0.202155 0.733510 O\n0.666357 0.494510 0.544097 O\n0.537666 0.731142 0.281686 O\n0.428790 0.453081 0.681232 O\n0.234416 0.922780 0.053415 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 3.892824894478775,
"density_atomic": 0.07712046114979887,
"volume": 1037.3381954317922,
"volume_molar": 7.808745785768303,
"formula_full": "Cr32 O48",
"formula_reduced": "Cr2O3",
"formula_anonymous": "A2B3",
"energy": -698.8272979899999,
"energy_per_atom": -8.735341224874999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -601.88329799,
"band_gap": 0.3509000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 95.9993297,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.566000Z",
"spacegroup": 1
},
{
"id": "mp-1245257",
"created_at": "2022-09-04T14:45:10.511179Z",
"structure_string": "Cr32 O48\n1.0\n9.952483 -0.049835 -0.827094\n-0.081074 9.875496 0.320394\n-0.826563 0.321757 9.717287\nCr O\n32 48\ndirect\n0.895860 0.699383 0.601375 Cr\n0.680254 0.472294 0.455255 Cr\n0.133149 0.300938 0.864487 Cr\n0.311745 0.952415 0.349559 Cr\n0.399743 0.427939 0.133351 Cr\n0.797742 0.993913 0.208704 Cr\n0.287272 0.780129 0.712817 Cr\n0.288950 0.462063 0.653640 Cr\n0.321210 0.580250 0.410259 Cr\n0.592987 0.791018 0.996584 Cr\n0.861640 0.458989 0.800890 Cr\n0.969228 0.336674 0.138510 Cr\n0.689186 0.896812 0.443671 Cr\n0.511936 0.736966 0.271427 Cr\n0.112943 0.985975 0.818490 Cr\n0.586136 0.264251 0.726815 Cr\n0.606035 0.951591 0.728476 Cr\n0.891276 0.777495 0.953267 Cr\n0.069766 0.920745 0.504336 Cr\n0.118855 0.598815 0.921271 Cr\n0.253981 0.776098 0.087514 Cr\n0.983185 0.439374 0.475102 Cr\n0.085534 0.061743 0.133743 Cr\n0.674079 0.292806 0.041384 Cr\n0.855981 0.053758 0.913025 Cr\n0.557582 0.637470 0.652203 Cr\n0.758486 0.599888 0.193704 Cr\n0.299374 0.110304 0.622098 Cr\n0.397570 0.143844 0.005272 Cr\n0.211976 0.266058 0.354994 Cr\n0.877644 0.185594 0.598866 Cr\n0.554098 0.191724 0.375341 Cr\n0.191921 0.482598 0.787885 O\n0.488278 0.097698 0.661556 O\n0.935679 0.914053 0.815982 O\n0.046586 0.126695 0.925655 O\n0.736908 0.656971 0.999496 O\n0.056940 0.069837 0.624420 O\n0.205544 0.799951 0.879118 O\n0.694418 0.797655 0.216567 O\n0.279902 0.921340 0.559138 O\n0.275105 0.107266 0.822835 O\n0.573135 0.542626 0.220771 O\n0.246491 0.292221 0.576360 O\n0.523621 0.246116 0.169083 O\n0.116620 0.033094 0.339818 O\n0.034777 0.356606 0.326904 O\n0.937897 0.646127 0.802719 O\n0.311701 0.315211 0.987696 O\n0.307979 0.745909 0.294715 O\n0.444839 0.813520 0.084685 O\n0.473726 0.441152 0.708338 O\n0.817245 0.327934 0.462913 O\n0.834346 0.172197 0.081688 O\n0.162460 0.526478 0.492501 O\n0.717890 0.362476 0.861875 O\n0.881583 0.859422 0.468025 O\n0.329431 0.419380 0.309804 O\n0.089638 0.758466 0.619060 O\n0.357216 0.653166 0.604683 O\n0.016560 0.417526 0.957583 O\n0.533101 0.612535 0.451162 O\n0.675238 0.811693 0.624311 O\n0.748046 0.123982 0.723359 O\n0.740644 0.545944 0.639673 O\n0.262290 0.986117 0.131741 O\n0.502644 0.907115 0.360827 O\n0.056352 0.697599 0.062739 O\n0.491278 0.794129 0.796781 O\n0.553045 0.179272 0.918611 O\n0.927308 0.931586 0.085993 O\n0.147003 0.241649 0.160551 O\n0.798370 0.418219 0.151958 O\n0.849778 0.585218 0.410917 O\n0.290624 0.583417 0.051523 O\n0.715453 0.077683 0.372868 O\n0.714186 0.910127 0.908147 O\n0.576861 0.315275 0.517499 O\n0.967701 0.334624 0.703817 O\n0.364661 0.137820 0.402730 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 4.262878239741241,
"density_atomic": 0.08445156013581896,
"volume": 947.2885980003241,
"volume_molar": 7.130881596876258,
"formula_full": "Cr32 O48",
"formula_reduced": "Cr2O3",
"formula_anonymous": "A2B3",
"energy": -706.66701424,
"energy_per_atom": -8.833337678,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -609.72301424,
"band_gap": 0.6132,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 95.9998726,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.864000Z",
"spacegroup": 1
},
{
"id": "mp-765026",
"created_at": "2022-09-04T14:41:25.474496Z",
"structure_string": "Li24 Co24 Si24 O96\n1.0\n4.942275 -8.560272 0.000000\n4.942275 8.560272 0.000000\n0.000000 0.000000 24.167838\nLi Co Si O\n24 24 24 96\ndirect\n0.022808 0.974227 0.695494 Li\n0.035140 0.584388 0.035376 Li\n0.059370 0.456411 0.191902 Li\n0.051608 0.474523 0.847572 Li\n0.397041 0.940630 0.858569 Li\n0.422915 0.948392 0.514239 Li\n0.025773 0.048582 0.028827 Li\n0.048582 0.022808 0.862161 Li\n0.549247 0.964860 0.702042 Li\n0.415612 0.450753 0.368709 Li\n0.525477 0.577085 0.180906 Li\n0.543589 0.602959 0.525235 Li\n0.456411 0.397041 0.025235 Li\n0.474523 0.422915 0.680906 Li\n0.584388 0.549247 0.868709 Li\n0.450753 0.035140 0.202042 Li\n0.951418 0.977192 0.362161 Li\n0.974227 0.951418 0.528827 Li\n0.577085 0.051608 0.014239 Li\n0.602959 0.059370 0.358569 Li\n0.948392 0.525477 0.347572 Li\n0.940630 0.543589 0.691902 Li\n0.964860 0.415612 0.535376 Li\n0.977192 0.025773 0.195494 Li\n0.098149 0.820346 0.270908 Co\n0.080942 0.752042 0.916570 Co\n0.116237 0.742501 0.592905 Co\n0.305046 0.665589 0.754774 Co\n0.334411 0.639456 0.088107 Co\n0.360544 0.694954 0.421441 Co\n0.179654 0.277803 0.604241 Co\n0.257499 0.373736 0.926239 Co\n0.247958 0.328900 0.249904 Co\n0.626264 0.883763 0.259572 Co\n0.671100 0.919058 0.583237 Co\n0.277803 0.098149 0.437574 Co\n0.722197 0.901851 0.937574 Co\n0.328900 0.080942 0.083237 Co\n0.373736 0.116237 0.759572 Co\n0.752042 0.671100 0.749904 Co\n0.742501 0.626264 0.426239 Co\n0.820346 0.722197 0.104241 Co\n0.639456 0.305046 0.921441 Co\n0.665589 0.360544 0.588107 Co\n0.694954 0.334411 0.254774 Co\n0.883763 0.257499 0.092905 Co\n0.919058 0.247958 0.416570 Co\n0.901851 0.179654 0.770908 Co\n0.086393 0.783895 0.788205 Si\n0.074868 0.750258 0.466596 Si\n0.135665 0.770635 0.141575 Si\n0.278392 0.644638 0.296663 Si\n0.366245 0.721608 0.963329 Si\n0.355362 0.633755 0.629996 Si\n0.229365 0.365029 0.474908 Si\n0.216105 0.302497 0.121538 Si\n0.249742 0.324610 0.799930 Si\n0.634971 0.864335 0.808242 Si\n0.675390 0.925132 0.133263 Si\n0.697503 0.913607 0.454872 Si\n0.302497 0.086393 0.954872 Si\n0.324610 0.074868 0.633263 Si\n0.365029 0.135665 0.308242 Si\n0.750258 0.675390 0.299930 Si\n0.783895 0.697503 0.621538 Si\n0.770635 0.634971 0.974908 Si\n0.644638 0.366245 0.129996 Si\n0.633755 0.278392 0.463329 Si\n0.721608 0.355362 0.796663 Si\n0.864335 0.229365 0.641575 Si\n0.925132 0.249742 0.966596 Si\n0.913607 0.216105 0.288205 Si\n0.022610 0.761834 0.089812 O\n0.099031 0.928397 0.471469 O\n0.020277 0.676621 0.844996 O\n0.133593 0.962610 0.926116 O\n0.039459 0.750173 0.198709 O\n0.009614 0.661336 0.526411 O\n0.237417 0.953260 0.806708 O\n0.128980 0.671929 0.306395 O\n0.124821 0.680337 0.744617 O\n0.296002 0.944828 0.584984 O\n0.301626 0.940050 0.138374 O\n0.174921 0.628236 0.135105 O\n0.249089 0.771031 0.457145 O\n0.187671 0.609107 0.608301 O\n0.059950 0.361576 0.471707 O\n0.276863 0.767643 0.915966 O\n0.055172 0.351173 0.918318 O\n0.046740 0.284158 0.140041 O\n0.037390 0.170983 0.259450 O\n0.071603 0.170634 0.804803 O\n0.265939 0.676192 0.021296 O\n0.232357 0.509221 0.249300 O\n0.323808 0.589746 0.354629 O\n0.228969 0.478058 0.790478 O\n0.410254 0.734061 0.687962 O\n0.421436 0.812329 0.274968 O\n0.453315 0.825079 0.801772 O\n0.319663 0.444484 0.077951 O\n0.328071 0.457052 0.639728 O\n0.371764 0.546685 0.468438 O\n0.249827 0.289285 0.532043 O\n0.390893 0.578564 0.941635 O\n0.490779 0.723137 0.582633 O\n0.542948 0.871020 0.973062 O\n0.555516 0.875179 0.411284 O\n0.170983 0.133593 0.092783 O\n0.238166 0.260776 0.423145 O\n0.323379 0.343656 0.178329 O\n0.170634 0.099031 0.638136 O\n0.338664 0.348278 0.859744 O\n0.521942 0.750911 0.123812 O\n0.284158 0.237417 0.973374 O\n0.651722 0.990386 0.193078 O\n0.351173 0.296002 0.751651 O\n0.361576 0.301626 0.305040 O\n0.656344 0.979723 0.511663 O\n0.710715 0.960541 0.865376 O\n0.260776 0.022610 0.256478 O\n0.739224 0.977390 0.756478 O\n0.289285 0.039459 0.365376 O\n0.343656 0.020277 0.011663 O\n0.638424 0.698374 0.805040 O\n0.648827 0.703998 0.251651 O\n0.348278 0.009614 0.693078 O\n0.715842 0.762583 0.473374 O\n0.478058 0.249089 0.623812 O\n0.661336 0.651722 0.359744 O\n0.829366 0.900969 0.138136 O\n0.676621 0.656344 0.678329 O\n0.761834 0.739224 0.923145 O\n0.829017 0.866407 0.592783 O\n0.444484 0.124821 0.911284 O\n0.457052 0.128980 0.473062 O\n0.509221 0.276863 0.082633 O\n0.609107 0.421436 0.441635 O\n0.750173 0.710715 0.032043 O\n0.628236 0.453315 0.968438 O\n0.671929 0.542948 0.139728 O\n0.680337 0.555516 0.577951 O\n0.546685 0.174921 0.301772 O\n0.578564 0.187671 0.774968 O\n0.589746 0.265939 0.187962 O\n0.771031 0.521942 0.290478 O\n0.676192 0.410254 0.854629 O\n0.767643 0.490779 0.749300 O\n0.734061 0.323808 0.521296 O\n0.928397 0.829366 0.304803 O\n0.962610 0.829017 0.759450 O\n0.953260 0.715842 0.640041 O\n0.944828 0.648827 0.418318 O\n0.723137 0.232357 0.415966 O\n0.940050 0.638424 0.971707 O\n0.812329 0.390893 0.108301 O\n0.750911 0.228969 0.957145 O\n0.825079 0.371764 0.635105 O\n0.698374 0.059950 0.638374 O\n0.703998 0.055172 0.084984 O\n0.875179 0.319663 0.244617 O\n0.871020 0.328071 0.806395 O\n0.762583 0.046740 0.306708 O\n0.990386 0.338664 0.026411 O\n0.960541 0.249827 0.698709 O\n0.866407 0.037390 0.426116 O\n0.979723 0.323379 0.344996 O\n0.900969 0.071603 0.971469 O\n0.977390 0.238166 0.589812 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.0783483162859566,
"density_atomic": 0.0821536783899257,
"volume": 2044.947996152068,
"volume_molar": 7.3303361188736265,
"formula_full": "Li24 Co24 Si24 O96",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy": -1206.40299515,
"energy_per_atom": -7.1809702092261904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1101.13899515,
"band_gap": 1.3236,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 95.9998731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.248000Z",
"spacegroup": 169
},
{
"id": "mp-530214",
"created_at": "2022-09-04T14:47:14.386033Z",
"structure_string": "Fe16 Ni8 O32\n1.0\n3.012299 5.181121 0.000000\n-3.012299 5.181121 0.000000\n0.000000 3.599806 19.597655\nFe Ni O\n16 8 32\ndirect\n0.691398 0.691398 0.938400 Fe\n0.722213 0.217410 0.845828 Fe\n0.439195 0.439195 0.689430 Fe\n0.496468 0.496468 0.499200 Fe\n0.344595 0.344595 0.970001 Fe\n0.217410 0.722213 0.845828 Fe\n0.470449 0.966006 0.592715 Fe\n0.190242 0.190242 0.437166 Fe\n0.247538 0.247538 0.249769 Fe\n0.092822 0.092822 0.722267 Fe\n0.966006 0.470449 0.592715 Fe\n0.219180 0.719027 0.343068 Fe\n0.941097 0.941097 0.186345 Fe\n0.719027 0.219180 0.343068 Fe\n0.973250 0.469683 0.092620 Fe\n0.469683 0.973250 0.092620 Fe\n0.998756 0.998756 0.000607 Ni\n0.749286 0.749286 0.748381 Ni\n0.216884 0.216884 0.844997 Ni\n0.966992 0.966992 0.593390 Ni\n0.718891 0.718891 0.343273 Ni\n0.844504 0.844504 0.468597 Ni\n0.468879 0.468879 0.092423 Ni\n0.593972 0.593972 0.217107 Ni\n0.521316 0.056185 0.908180 O\n0.056185 0.521316 0.908180 O\n0.407555 0.407555 0.787430 O\n0.272432 0.800690 0.656362 O\n0.521371 0.521371 0.906767 O\n0.915649 0.915649 0.786566 O\n0.800690 0.272432 0.656362 O\n0.380786 0.912238 0.783546 O\n0.155081 0.155081 0.537435 O\n0.027917 0.027917 0.900293 O\n0.660504 0.660504 0.533534 O\n0.271827 0.271827 0.654854 O\n0.036781 0.546632 0.406063 O\n0.912238 0.380786 0.783546 O\n0.546632 0.036781 0.406063 O\n0.900298 0.900298 0.287421 O\n0.777650 0.777650 0.646125 O\n0.140786 0.657588 0.532672 O\n0.024910 0.024910 0.402686 O\n0.657588 0.140786 0.532672 O\n0.780619 0.296677 0.152470 O\n0.412335 0.412335 0.284921 O\n0.891002 0.401353 0.281671 O\n0.658685 0.658685 0.036142 O\n0.296677 0.780619 0.152470 O\n0.537707 0.537707 0.398952 O\n0.175008 0.175008 0.032502 O\n0.401353 0.891002 0.281671 O\n0.777951 0.777951 0.151290 O\n0.623323 0.167726 0.029975 O\n0.280678 0.280678 0.151388 O\n0.167726 0.623323 0.029975 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Ni-O",
"density": 5.089856884328959,
"density_atomic": 0.09154446918220185,
"volume": 611.7245585699192,
"volume_molar": 6.57837749653021,
"formula_full": "Fe16 Ni8 O32",
"formula_reduced": "Fe2NiO4",
"formula_anonymous": "AB2C4",
"energy": -424.32130237,
"energy_per_atom": -7.577166113750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.91330237,
"band_gap": 1.1453000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 95.9999866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.283000Z",
"spacegroup": 8
},
{
"id": "mp-705553",
"created_at": "2022-09-04T14:45:18.883909Z",
"structure_string": "Fe23 O25\n1.0\n6.817500 0.000000 0.000000\n-2.028983 -6.544651 0.000000\n-3.390799 0.415547 -11.575302\nFe O\n23 25\ndirect\n0.735376 0.312717 0.161435 Fe\n0.479861 0.698956 0.438256 Fe\n0.881021 0.683475 0.640142 Fe\n0.229576 0.102647 0.722801 Fe\n0.264624 0.687283 0.838565 Fe\n0.618919 0.493547 0.798602 Fe\n0.646746 0.099606 0.917142 Fe\n0.691169 0.704243 0.045342 Fe\n0.000000 0.500000 0.000000 Fe\n0.038474 0.085926 0.125757 Fe\n0.353254 0.900394 0.082858 Fe\n0.381081 0.506453 0.201398 Fe\n0.436659 0.087673 0.318681 Fe\n0.770424 0.897353 0.277199 Fe\n0.803544 0.504160 0.391780 Fe\n0.118979 0.316525 0.359858 Fe\n0.845219 0.105551 0.525147 Fe\n0.154781 0.894449 0.474853 Fe\n0.196456 0.495840 0.608220 Fe\n0.520139 0.301044 0.561744 Fe\n0.563341 0.912327 0.681319 Fe\n0.961526 0.914074 0.874243 Fe\n0.308831 0.295757 0.954658 Fe\n0.310627 0.999137 0.901056 O\n0.650090 0.404578 0.969395 O\n0.689373 0.000863 0.098944 O\n0.064846 0.394575 0.178644 O\n0.119409 0.027772 0.303797 O\n0.427393 0.804874 0.262195 O\n0.456627 0.392469 0.369329 O\n0.500000 0.000000 0.500000 O\n0.812537 0.803987 0.460613 O\n0.843319 0.403428 0.562587 O\n0.187463 0.196013 0.539387 O\n0.543373 0.607531 0.630671 O\n0.880591 0.972228 0.696203 O\n0.236674 0.813636 0.662145 O\n0.294667 0.405562 0.778487 O\n0.572607 0.195126 0.737805 O\n0.607773 0.791127 0.846407 O\n0.935154 0.605425 0.821356 O\n0.987894 0.200601 0.957151 O\n0.012106 0.799399 0.042849 O\n0.349910 0.595422 0.030605 O\n0.392227 0.208873 0.153593 O\n0.705333 0.594438 0.221513 O\n0.763326 0.186364 0.337855 O\n0.156681 0.596572 0.437413 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.415711453845748,
"density_atomic": 0.09293884433157742,
"volume": 516.4686557619616,
"volume_molar": 6.479681131513579,
"formula_full": "Fe23 O25",
"formula_reduced": "Fe23O25",
"formula_anonymous": "A23B25",
"energy": -389.50144121,
"energy_per_atom": -8.114613358541666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.43844121,
"band_gap": 0.9117000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 95.9999958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.859000Z",
"spacegroup": 2
},
{
"id": "mp-1247593",
"created_at": "2022-09-04T14:43:19.692332Z",
"structure_string": "Ca32 Mn24 Al8 O80\n1.0\n10.952917 0.010430 -0.048160\n0.017356 15.441931 0.010830\n-0.045705 0.008970 10.866223\nCa Mn Al O\n32 24 8 80\ndirect\n0.020384 0.128323 0.483782 Ca\n0.025080 0.123059 0.000348 Ca\n-0.000424 0.607818 0.517758 Ca\n0.018952 0.610602 0.977649 Ca\n0.507736 0.126365 0.512498 Ca\n0.522058 0.118007 0.975298 Ca\n0.531319 0.622321 0.494793 Ca\n0.544062 0.627963 0.002353 Ca\n0.490556 0.363191 0.012514 Ca\n0.472074 0.386209 0.507204 Ca\n0.500272 0.872364 0.986086 Ca\n0.489305 0.871401 0.498662 Ca\n0.971149 0.381539 0.001750 Ca\n0.987275 0.382013 0.507054 Ca\n0.985744 0.869633 0.005641 Ca\n0.961990 0.881331 0.521456 Ca\n0.255976 0.393108 0.262705 Ca\n0.243296 0.385353 0.750969 Ca\n0.230221 0.897994 0.255483 Ca\n0.245355 0.886973 0.784575 Ca\n0.737811 0.391029 0.249227 Ca\n0.713182 0.385146 0.753400 Ca\n0.736815 0.865779 0.240819 Ca\n0.721365 0.873920 0.745998 Ca\n0.263327 0.125837 0.270316 Ca\n0.279426 0.124123 0.748714 Ca\n0.277154 0.617789 0.262398 Ca\n0.250259 0.617349 0.732072 Ca\n0.734348 0.112948 0.238779 Ca\n0.711855 0.111407 0.731246 Ca\n0.764529 0.619273 0.256145 Ca\n0.776806 0.622495 0.757904 Ca\n0.999704 0.009315 0.251363 Mn\n0.998907 0.997034 0.749603 Mn\n0.997351 0.485836 0.248705 Mn\n0.004612 0.494510 0.753945 Mn\n0.499803 0.503373 0.243610 Mn\n0.500414 0.503755 0.742663 Mn\n0.252817 0.998948 0.007135 Mn\n0.246780 0.503077 0.500227 Mn\n0.745055 0.995754 0.002904 Mn\n0.725572 0.000133 0.503727 Mn\n0.747792 0.499515 0.001004 Mn\n0.752427 0.494130 0.501114 Mn\n0.262376 0.738729 0.987759 Mn\n0.245388 0.758925 0.462750 Mn\n0.746836 0.242598 0.987648 Mn\n0.752604 0.250496 0.496695 Mn\n0.763240 0.749980 0.005382 Mn\n0.758603 0.747095 0.505893 Mn\n0.989029 0.251062 0.762897 Mn\n0.000220 0.765600 0.272814 Mn\n0.003266 0.750713 0.761488 Mn\n0.491670 0.251813 0.748926 Mn\n0.511666 0.747753 0.256858 Mn\n0.509335 0.744663 0.757129 Mn\n0.499735 0.980857 0.233817 Al\n0.481703 0.991165 0.747729 Al\n0.229845 0.001765 0.522113 Al\n0.233071 0.494850 0.019778 Al\n0.237531 0.257433 0.972532 Al\n0.278068 0.244387 0.482174 Al\n0.046937 0.238442 0.242532 Al\n0.523458 0.262322 0.271727 Al\n0.549624 0.230984 0.118855 O\n0.599136 0.269262 0.607947 O\n0.612087 0.775121 0.107926 O\n0.600561 0.767943 0.607275 O\n0.403745 0.219845 0.366204 O\n0.381304 0.223495 0.910184 O\n0.410677 0.726738 0.396604 O\n0.418874 0.727986 0.913250 O\n0.955579 0.141737 0.253276 O\n0.910916 0.236453 0.932584 O\n0.923469 0.729808 0.417928 O\n0.916347 0.734308 0.922945 O\n0.138406 0.230562 0.377703 O\n0.142419 0.215414 0.853544 O\n0.169782 0.749401 0.281474 O\n0.167814 0.738413 0.829060 O\n0.669485 0.240483 0.336373 O\n0.638661 0.234864 0.845026 O\n0.666315 0.732247 0.358679 O\n0.665423 0.736445 0.858993 O\n0.345725 0.262631 0.640379 O\n0.917726 0.243366 0.590319 O\n0.874019 0.767277 0.154703 O\n0.863643 0.776698 0.650465 O\n0.358135 0.487165 0.129813 O\n0.355797 0.485260 0.646311 O\n0.357389 0.018118 0.170668 O\n0.335860 0.989405 0.654623 O\n0.853017 0.493647 0.149891 O\n0.858249 0.474142 0.641838 O\n0.848419 0.987022 0.159081 O\n0.841184 0.990869 0.651977 O\n0.141473 0.028308 0.357998 O\n0.139169 0.028011 0.866693 O\n0.141358 0.508866 0.345510 O\n0.183167 0.514516 0.864797 O\n0.581134 0.031019 0.357428 O\n0.638533 0.004175 0.856189 O\n0.641562 0.516197 0.348812 O\n0.638829 0.522145 0.853040 O\n0.390621 0.009475 0.897519 O\n0.386458 0.519083 0.395068 O\n0.897372 0.513074 0.389900 O\n0.895301 0.507143 0.894923 O\n0.093765 0.485921 0.103155 O\n0.108249 0.482808 0.607840 O\n0.107661 0.996488 0.102176 O\n0.082324 0.003875 0.589579 O\n0.605202 0.481615 0.097807 O\n0.612543 0.475158 0.599513 O\n0.597327 0.983104 0.109631 O\n0.581643 0.985539 0.613820 O\n0.979957 0.340715 0.229714 O\n0.026154 0.374896 0.783640 O\n0.008724 0.891584 0.301462 O\n0.028822 0.872783 0.786736 O\n0.491771 0.374362 0.276918 O\n0.491394 0.378581 0.796829 O\n0.473722 0.872446 0.277089 O\n0.475532 0.868295 0.772395 O\n0.495211 0.125035 0.726726 O\n0.489565 0.629121 0.205453 O\n0.471671 0.627637 0.710355 O\n0.995959 0.624286 0.731775 O\n0.162236 0.216181 0.115358 O\n0.267336 0.122423 0.516228 O\n0.226875 0.627624 0.047890 O\n0.205735 0.645919 0.530539 O\n0.748739 0.120643 0.024176 O\n0.742197 0.124982 0.512032 O\n0.751450 0.629279 0.039272 O\n0.751583 0.619292 0.541537 O\n0.258838 0.361464 0.467423 O\n0.255086 0.370044 0.990591 O\n0.266956 0.890246 0.468249 O\n0.265375 0.861731 0.011496 O\n0.778367 0.369388 0.458391 O\n0.750877 0.364605 0.991871 O\n0.759393 0.884469 0.454689 O\n0.782877 0.879111 0.961112 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.701638583225598,
"density_atomic": 0.07835400965454523,
"volume": 1837.8127760772065,
"volume_molar": 7.6858105750439565,
"formula_full": "Ca32 Mn24 Al8 O80",
"formula_reduced": "Ca4Mn3AlO10",
"formula_anonymous": "AB3C4D10",
"energy": -1101.03952443,
"energy_per_atom": -7.646107808541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1006.04752443,
"band_gap": 0.1493999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 95.9999972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.696000Z",
"spacegroup": 1
},
{
"id": "mp-1247585",
"created_at": "2022-09-04T14:46:11.961473Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O80\n1.0\n10.954373 -0.019409 -0.016574\n-0.023989 15.477859 0.038237\n-0.013724 0.029033 10.911775\nSr Ca Mn Al O\n4 28 24 8 80\ndirect\n0.999705 0.122146 0.495451 Sr\n0.497504 0.361721 0.012667 Sr\n0.252932 0.383662 0.256749 Sr\n0.272687 0.125889 0.265049 Sr\n0.019666 0.123054 0.005438 Ca\n0.996352 0.610422 0.519191 Ca\n0.009841 0.607144 0.987461 Ca\n0.501896 0.125095 0.518098 Ca\n0.521074 0.115370 0.973291 Ca\n0.533738 0.622422 0.494842 Ca\n0.543233 0.626347 0.003461 Ca\n0.470068 0.385540 0.508716 Ca\n0.499681 0.872111 0.985812 Ca\n0.495454 0.872358 0.498439 Ca\n0.974583 0.382870 0.004775 Ca\n0.988503 0.383816 0.514160 Ca\n0.985193 0.869517 0.012787 Ca\n0.961881 0.880355 0.517288 Ca\n0.244599 0.386015 0.744827 Ca\n0.221109 0.898296 0.252756 Ca\n0.241585 0.888772 0.780077 Ca\n0.746452 0.391877 0.251536 Ca\n0.711929 0.385325 0.743036 Ca\n0.740075 0.862568 0.243428 Ca\n0.724616 0.874117 0.745712 Ca\n0.279461 0.121441 0.752343 Ca\n0.277954 0.616524 0.257685 Ca\n0.246026 0.616852 0.725707 Ca\n0.719955 0.114752 0.227489 Ca\n0.712267 0.110475 0.730789 Ca\n0.759646 0.618850 0.246594 Ca\n0.776069 0.621076 0.759355 Ca\n0.995016 0.009488 0.249597 Mn\n0.000031 0.994978 0.755166 Mn\n0.999384 0.487563 0.251373 Mn\n0.006261 0.496818 0.754293 Mn\n0.502632 0.503626 0.243466 Mn\n0.499152 0.504872 0.739719 Mn\n0.251390 0.996070 0.005172 Mn\n0.245853 0.503181 0.497447 Mn\n0.745837 0.994521 0.000151 Mn\n0.725590 0.001832 0.501496 Mn\n0.749442 0.498535 0.999790 Mn\n0.753335 0.496292 0.500113 Mn\n0.259541 0.737860 0.979380 Mn\n0.249268 0.760164 0.456607 Mn\n0.754998 0.242661 0.977983 Mn\n0.748973 0.252748 0.497640 Mn\n0.764945 0.749248 0.003798 Mn\n0.760405 0.747802 0.507731 Mn\n0.991025 0.253413 0.766031 Mn\n0.999883 0.761490 0.272347 Mn\n0.004359 0.751885 0.765716 Mn\n0.488736 0.251174 0.749062 Mn\n0.516799 0.747133 0.257426 Mn\n0.510625 0.744767 0.758806 Mn\n0.500489 0.979423 0.232041 Al\n0.484029 0.989089 0.747738 Al\n0.232830 0.999289 0.521264 Al\n0.233578 0.496265 0.016006 Al\n0.234713 0.259113 0.969441 Al\n0.272464 0.244040 0.489091 Al\n0.041418 0.239601 0.243275 Al\n0.525214 0.261080 0.279286 Al\n0.532602 0.208343 0.138088 O\n0.596149 0.268488 0.607890 O\n0.613812 0.773063 0.107115 O\n0.602693 0.767637 0.607791 O\n0.404699 0.231288 0.381657 O\n0.379294 0.221918 0.912747 O\n0.413931 0.727418 0.398488 O\n0.422330 0.729239 0.916832 O\n0.953915 0.141035 0.242319 O\n0.920409 0.243189 0.938930 O\n0.924310 0.735852 0.424833 O\n0.921935 0.734508 0.927464 O\n0.134077 0.232685 0.378307 O\n0.142101 0.214036 0.851673 O\n0.172907 0.749146 0.282348 O\n0.176025 0.741832 0.814300 O\n0.675718 0.243906 0.334180 O\n0.636446 0.238992 0.847751 O\n0.669538 0.729284 0.360653 O\n0.668522 0.737086 0.856742 O\n0.342077 0.257787 0.645877 O\n0.904279 0.250024 0.604187 O\n0.869807 0.759483 0.157344 O\n0.865620 0.779317 0.652025 O\n0.363772 0.491032 0.119974 O\n0.354867 0.488980 0.641655 O\n0.355046 0.002646 0.164845 O\n0.342257 0.988682 0.650473 O\n0.861706 0.499070 0.147283 O\n0.860260 0.477416 0.643286 O\n0.845770 0.986800 0.155100 O\n0.849418 0.997972 0.652225 O\n0.134134 0.024527 0.361438 O\n0.139394 0.028742 0.869194 O\n0.141964 0.511862 0.347160 O\n0.179285 0.516299 0.862699 O\n0.565213 0.038431 0.354820 O\n0.638749 0.001027 0.854986 O\n0.641898 0.517319 0.351236 O\n0.634791 0.517763 0.852671 O\n0.389371 0.006953 0.895454 O\n0.386334 0.514726 0.391307 O\n0.897630 0.514933 0.389701 O\n0.895911 0.503812 0.893391 O\n0.099439 0.482627 0.107408 O\n0.107939 0.490798 0.607498 O\n0.108391 0.998160 0.103838 O\n0.092873 0.988897 0.599454 O\n0.614133 0.489214 0.104545 O\n0.612232 0.476603 0.597775 O\n0.597678 0.990994 0.107585 O\n0.586041 0.986786 0.615365 O\n0.973018 0.340955 0.233443 O\n0.030235 0.376577 0.778350 O\n0.002526 0.889901 0.292988 O\n0.024972 0.872345 0.801298 O\n0.500436 0.373541 0.266629 O\n0.486104 0.378030 0.784847 O\n0.497465 0.870980 0.280584 O\n0.476964 0.867554 0.772552 O\n0.496343 0.124350 0.731718 O\n0.491762 0.629759 0.207914 O\n0.471295 0.628361 0.711628 O\n0.994836 0.626436 0.733566 O\n0.157787 0.223636 0.114149 O\n0.266233 0.120632 0.515319 O\n0.221319 0.628313 0.044824 O\n0.205275 0.651528 0.523858 O\n0.758379 0.120287 0.009318 O\n0.744615 0.127598 0.509855 O\n0.753289 0.628281 0.029746 O\n0.754580 0.622314 0.544879 O\n0.246925 0.360882 0.484938 O\n0.252628 0.371511 0.983791 O\n0.274372 0.889497 0.461386 O\n0.258681 0.859692 0.007012 O\n0.777457 0.372556 0.462832 O\n0.749707 0.362918 0.004350 O\n0.757724 0.882283 0.457281 O\n0.782386 0.877322 0.963055 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 3.847793451568883,
"density_atomic": 0.07783475231077953,
"volume": 1850.073337742954,
"volume_molar": 7.737084761257701,
"formula_full": "Sr4 Ca28 Mn24 Al8 O80",
"formula_reduced": "SrCa7Mn6Al2O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1099.29001271,
"energy_per_atom": -7.633958421597222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1004.29801271,
"band_gap": 0.0836000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 95.999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.907000Z",
"spacegroup": 1
},
{
"id": "mp-1201036",
"created_at": "2022-09-04T14:44:05.263436Z",
"structure_string": "Mn8 Fe8 N8 F48\n1.0\n7.639569 0.000000 0.000000\n0.000000 10.356063 0.000000\n0.000000 0.000000 12.607653\nMn Fe N F\n8 8 8 48\ndirect\n0.248419 0.314126 0.096312 Mn\n0.751581 0.685874 0.096312 Mn\n0.748419 0.685874 0.596312 Mn\n0.251581 0.314126 0.596312 Mn\n0.749282 0.185611 0.880896 Mn\n0.250718 0.814389 0.880896 Mn\n0.249282 0.814389 0.380896 Mn\n0.750718 0.185611 0.380896 Mn\n0.251232 0.676911 0.098505 Fe\n0.748768 0.323089 0.098505 Fe\n0.751232 0.323089 0.598505 Fe\n0.248768 0.676911 0.598505 Fe\n0.249894 0.176627 0.878823 Fe\n0.750106 0.823373 0.878823 Fe\n0.749894 0.823373 0.378823 Fe\n0.250106 0.176627 0.378823 Fe\n0.500000 0.500000 0.838707 N\n0.000000 0.500000 0.338707 N\n0.500000 0.500000 0.310055 N\n0.000000 0.500000 0.810055 N\n0.500000 0.000000 0.629890 N\n0.000000 0.000000 0.129890 N\n0.500000 0.000000 0.171431 N\n0.000000 0.000000 0.671431 N\n0.281349 0.497135 0.637924 F\n0.718651 0.502865 0.637924 F\n0.781349 0.502865 0.137924 F\n0.218651 0.497135 0.137924 F\n0.223128 0.643422 0.945501 F\n0.776872 0.356578 0.945501 F\n0.723128 0.356578 0.445501 F\n0.276872 0.643422 0.445501 F\n0.280614 0.143258 0.031521 F\n0.719386 0.856742 0.031521 F\n0.780614 0.856742 0.531521 F\n0.219386 0.143258 0.531521 F\n0.216126 0.251792 0.738508 F\n0.783874 0.748208 0.738508 F\n0.716126 0.748208 0.238508 F\n0.283874 0.251792 0.238508 F\n0.000432 0.290791 0.113636 F\n0.999568 0.709209 0.113636 F\n0.500432 0.709209 0.613636 F\n0.499568 0.290791 0.613636 F\n0.501457 0.207850 0.862508 F\n0.498543 0.792150 0.862508 F\n0.001457 0.792150 0.362508 F\n0.998543 0.207850 0.362508 F\n0.280051 0.996932 0.838175 F\n0.719949 0.003068 0.838175 F\n0.780051 0.003068 0.338175 F\n0.219949 0.996932 0.338175 F\n0.221223 0.349773 0.948729 F\n0.778777 0.650227 0.948729 F\n0.721223 0.650227 0.448729 F\n0.278777 0.349773 0.448729 F\n0.720319 0.149815 0.028429 F\n0.279681 0.850185 0.028429 F\n0.220319 0.850185 0.528429 F\n0.779681 0.149815 0.528429 F\n0.785941 0.248430 0.738847 F\n0.214059 0.751570 0.738847 F\n0.285941 0.751570 0.238847 F\n0.714059 0.248430 0.238847 F\n0.496241 0.348027 0.086800 F\n0.503759 0.651973 0.086800 F\n0.996241 0.651973 0.586800 F\n0.003759 0.348027 0.586800 F\n0.997294 0.152419 0.891543 F\n0.002706 0.847581 0.891543 F\n0.497294 0.847581 0.391543 F\n0.502706 0.152419 0.391543 F\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"N",
"F"
],
"chemical_system": "F-Fe-Mn-N",
"density": 3.180090959575401,
"density_atomic": 0.07218296340926224,
"volume": 997.4652826564508,
"volume_molar": 8.342883799125463,
"formula_full": "Mn8 Fe8 N8 F48",
"formula_reduced": "MnFeNF6",
"formula_anonymous": "ABCD6",
"energy": -425.56567507,
"energy_per_atom": -5.910634375972222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.99767507,
"band_gap": 1.4212,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 96.0000003,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.216000Z",
"spacegroup": 30
},
{
"id": "mp-582606",
"created_at": "2022-09-04T14:39:41.291797Z",
"structure_string": "Eu16 Al8 O36\n1.0\n10.869143 0.000000 0.000000\n0.000000 7.722970 0.000000\n0.000000 3.708369 10.719934\nEu Al O\n16 8 36\ndirect\n0.589789 0.975394 0.305722 Eu\n0.089789 0.024606 0.194278 Eu\n0.410211 0.024606 0.694278 Eu\n0.910211 0.975394 0.805722 Eu\n0.601690 0.474907 0.288306 Eu\n0.101690 0.525093 0.211694 Eu\n0.398310 0.525093 0.711694 Eu\n0.898310 0.474907 0.788306 Eu\n0.872653 0.665348 0.431391 Eu\n0.372653 0.334652 0.068609 Eu\n0.127347 0.334652 0.568609 Eu\n0.627347 0.665348 0.931391 Eu\n0.874519 0.161548 0.418384 Eu\n0.374519 0.838452 0.081616 Eu\n0.125481 0.838452 0.581616 Eu\n0.625481 0.161548 0.918384 Eu\n0.813586 0.776882 0.129900 Al\n0.313586 0.223118 0.370100 Al\n0.186414 0.223118 0.870100 Al\n0.686414 0.776882 0.629900 Al\n0.815127 0.349225 0.118590 Al\n0.315127 0.650775 0.381410 Al\n0.184873 0.650775 0.881410 Al\n0.684873 0.349225 0.618590 Al\n0.507056 0.429033 0.898674 O\n0.007056 0.570967 0.601326 O\n0.492944 0.570967 0.101326 O\n0.992944 0.429033 0.398674 O\n0.497261 0.926160 0.896419 O\n0.997261 0.073840 0.603581 O\n0.502739 0.073840 0.103581 O\n0.002739 0.926160 0.396419 O\n0.531702 0.299454 0.669720 O\n0.031702 0.700546 0.830280 O\n0.468298 0.700546 0.330280 O\n0.968298 0.299454 0.169720 O\n0.729390 0.361277 0.465929 O\n0.229390 0.638723 0.034071 O\n0.530755 0.783176 0.667324 O\n0.270610 0.638723 0.534071 O\n0.738494 0.566152 0.617613 O\n0.238494 0.433848 0.882387 O\n0.261506 0.433848 0.382387 O\n0.761506 0.566152 0.117613 O\n0.732833 0.922130 0.481207 O\n0.232833 0.077870 0.018793 O\n0.267167 0.077870 0.518793 O\n0.767167 0.922130 0.981207 O\n0.774377 0.215872 0.747707 O\n0.274377 0.784128 0.752293 O\n0.225623 0.784128 0.252293 O\n0.725623 0.215872 0.247707 O\n0.770666 0.769622 0.766369 O\n0.270666 0.230378 0.733631 O\n0.229334 0.230378 0.233631 O\n0.729334 0.769622 0.266369 O\n0.969245 0.783176 0.167324 O\n0.469245 0.216824 0.332676 O\n0.030755 0.216824 0.832676 O\n0.770610 0.361277 0.965929 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Eu",
"Al",
"O"
],
"chemical_system": "Al-Eu-O",
"density": 5.948013715990169,
"density_atomic": 0.06667752769526088,
"volume": 899.8533999973804,
"volume_molar": 9.031739730248015,
"formula_full": "Eu16 Al8 O36",
"formula_reduced": "Eu4Al2O9",
"formula_anonymous": "A2B4C9",
"energy": -572.5641980199999,
"energy_per_atom": -9.542736633666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -547.83219802,
"band_gap": 0.0573000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 96.0000005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.986000Z",
"spacegroup": 14
},
{
"id": "mp-1247570",
"created_at": "2022-09-04T14:46:06.327389Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O84\n1.0\n11.101411 -0.049670 -0.112334\n-0.067697 15.635276 -0.034148\n-0.109354 -0.022672 11.088522\nSr Ca Ti Mn O\n4 28 8 24 84\ndirect\n0.979106 0.120867 0.529038 Sr\n0.510441 0.385106 0.988317 Sr\n0.241199 0.387827 0.225311 Sr\n0.228908 0.124142 0.218700 Sr\n0.979330 0.115925 0.015651 Ca\n0.993593 0.622549 0.510872 Ca\n0.014716 0.619380 0.003029 Ca\n0.536561 0.117008 0.480475 Ca\n0.540759 0.119497 0.985725 Ca\n0.533487 0.629471 0.512451 Ca\n0.533156 0.623682 0.971762 Ca\n0.495500 0.380673 0.523409 Ca\n0.521677 0.854336 0.976577 Ca\n0.498902 0.861085 0.496380 Ca\n0.968090 0.394702 0.006355 Ca\n0.954556 0.388537 0.508695 Ca\n0.956601 0.870416 0.994791 Ca\n0.965156 0.865245 0.511607 Ca\n0.239237 0.406651 0.754976 Ca\n0.236594 0.879276 0.276874 Ca\n0.228798 0.856213 0.732214 Ca\n0.761297 0.394647 0.257319 Ca\n0.733716 0.388219 0.761684 Ca\n0.743911 0.858296 0.247324 Ca\n0.721591 0.864842 0.738571 Ca\n0.227659 0.113816 0.735122 Ca\n0.234093 0.621723 0.266583 Ca\n0.268094 0.627397 0.735335 Ca\n0.761165 0.114202 0.242754 Ca\n0.769548 0.126502 0.755395 Ca\n0.780502 0.622493 0.260264 Ca\n0.772854 0.624507 0.758534 Ca\n0.987479 0.992674 0.258750 Ti\n0.988791 0.990924 0.759624 Ti\n0.248788 0.979738 0.013289 Ti\n0.239990 0.997557 0.512684 Ti\n0.264383 0.239268 0.931936 Ti\n0.255983 0.244597 0.447757 Ti\n0.972574 0.253211 0.273505 Ti\n0.998033 0.260324 0.784741 Ti\n0.005453 0.501207 0.251894 Mn\n0.998097 0.501993 0.756410 Mn\n0.499811 0.986873 0.215798 Mn\n0.501310 0.996364 0.722212 Mn\n0.508775 0.492404 0.247196 Mn\n0.497281 0.503232 0.748623 Mn\n0.255079 0.521558 0.004104 Mn\n0.230623 0.495715 0.509588 Mn\n0.744478 0.994952 0.986681 Mn\n0.740973 0.994798 0.487699 Mn\n0.753425 0.505200 0.004986 Mn\n0.742545 0.501281 0.508495 Mn\n0.261256 0.748089 0.981756 Mn\n0.248949 0.742999 0.496063 Mn\n0.749881 0.250628 0.009367 Mn\n0.736910 0.248154 0.503314 Mn\n0.756406 0.744801 0.999124 Mn\n0.751999 0.746438 0.504297 Mn\n0.001719 0.751422 0.265004 Mn\n0.001442 0.747050 0.750094 Mn\n0.514170 0.258862 0.264111 Mn\n0.512908 0.248456 0.752297 Mn\n0.505019 0.752365 0.264022 Mn\n0.500262 0.745396 0.745518 Mn\n0.105508 0.772023 0.597347 O\n0.562781 0.248017 0.104304 O\n0.577766 0.248851 0.586747 O\n0.592767 0.760450 0.117228 O\n0.606073 0.763629 0.601695 O\n0.388043 0.197844 0.367485 O\n0.393526 0.182885 0.859569 O\n0.397453 0.706470 0.380815 O\n0.407170 0.730236 0.891362 O\n0.902515 0.244894 0.417831 O\n0.932945 0.245395 0.930520 O\n0.892540 0.732097 0.407042 O\n0.904316 0.731321 0.898597 O\n0.152989 0.252490 0.315496 O\n0.179601 0.258614 0.788222 O\n0.162932 0.749846 0.337361 O\n0.150332 0.737312 0.844463 O\n0.645260 0.212175 0.344753 O\n0.661776 0.234175 0.856875 O\n0.652234 0.725917 0.355924 O\n0.644810 0.731547 0.855152 O\n0.351768 0.754206 0.637726 O\n0.840319 0.261989 0.167652 O\n0.878653 0.263351 0.666976 O\n0.875134 0.772575 0.143671 O\n0.853972 0.774206 0.646976 O\n0.366196 0.517216 0.157954 O\n0.354595 0.495113 0.630873 O\n0.372137 0.041189 0.095664 O\n0.369716 0.045231 0.605421 O\n0.866799 0.491204 0.146148 O\n0.853074 0.477252 0.648151 O\n0.863769 0.975938 0.152819 O\n0.864370 0.982549 0.654185 O\n0.176890 0.015066 0.359176 O\n0.212005 0.993563 0.854603 O\n0.152453 0.498297 0.352685 O\n0.153941 0.527076 0.857868 O\n0.623341 0.021641 0.336378 O\n0.629724 0.034598 0.835490 O\n0.622807 0.526744 0.367495 O\n0.642682 0.513279 0.862990 O\n0.394200 0.516828 0.896375 O\n0.894164 0.011331 0.393943 O\n0.902107 0.005006 0.903174 O\n0.881069 0.510501 0.397203 O\n0.893470 0.518621 0.898549 O\n0.114925 0.483105 0.098250 O\n0.095205 0.471132 0.617993 O\n0.115497 0.984945 0.110539 O\n0.114567 0.987253 0.615918 O\n0.621878 0.486698 0.119683 O\n0.605813 0.485370 0.613343 O\n0.602649 0.980137 0.075839 O\n0.600580 0.979683 0.578776 O\n0.993787 0.372184 0.271232 O\n0.016397 0.378487 0.803850 O\n0.018350 0.877528 0.293670 O\n0.019063 0.875876 0.789924 O\n0.463143 0.377571 0.302187 O\n0.484900 0.376005 0.762386 O\n0.449999 0.871468 0.279132 O\n0.495593 0.871742 0.768651 O\n0.494413 0.623789 0.718160 O\n0.993960 0.127633 0.230438 O\n0.012176 0.120921 0.757433 O\n0.007425 0.629624 0.228794 O\n0.986357 0.625125 0.715384 O\n0.177837 0.163645 0.014397 O\n0.193216 0.163875 0.542612 O\n0.219687 0.648073 0.065548 O\n0.214450 0.617167 0.517549 O\n0.756882 0.122566 0.031450 O\n0.747277 0.123674 0.540201 O\n0.742873 0.625936 0.042101 O\n0.750267 0.625289 0.546012 O\n0.276562 0.352427 0.508115 O\n0.293002 0.338595 0.010165 O\n0.288751 0.888906 0.489218 O\n0.298818 0.869725 0.032787 O\n0.736651 0.371903 0.470068 O\n0.754438 0.376616 0.977782 O\n0.751467 0.870825 0.458014 O\n0.748569 0.870576 0.956052 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.898501707868287,
"density_atomic": 0.07690562307133553,
"volume": 1924.4366548167654,
"volume_molar": 7.830559742574388,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O84",
"formula_reduced": "SrCa7Ti2Mn6O21",
"formula_anonymous": "AB2C6D7E21",
"energy": -1174.63792823,
"energy_per_atom": -7.93674275831081,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1076.89792823,
"band_gap": 0.0780999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 96.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.481000Z",
"spacegroup": 1
}
]
}