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=12103",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=12101",
"results": [
{
"id": "mp-849678",
"created_at": "2022-09-04T14:47:03.373361Z",
"structure_string": "Li8 Fe16 O4 F32\n1.0\n4.601588 7.617710 0.000000\n-4.601588 7.617710 0.000000\n0.000000 0.932066 10.633720\nLi Fe O F\n8 16 4 32\ndirect\n0.670406 0.675383 0.708141 Li\n0.675383 0.670406 0.208141 Li\n0.008756 0.000456 0.495135 Li\n0.000456 0.008756 0.995135 Li\n0.352188 0.324067 0.797223 Li\n0.324067 0.352188 0.297223 Li\n0.300420 0.000900 0.745293 Li\n0.000900 0.300420 0.245293 Li\n0.992350 0.687100 0.755266 Fe\n0.687100 0.992350 0.255266 Fe\n0.667558 0.907306 0.942555 Fe\n0.907306 0.667558 0.442555 Fe\n0.847907 0.493939 0.955293 Fe\n0.493939 0.847907 0.455293 Fe\n0.359401 0.688662 0.947851 Fe\n0.688662 0.359401 0.447851 Fe\n0.837342 0.158011 0.748948 Fe\n0.158011 0.837342 0.248948 Fe\n0.320525 0.648183 0.530258 Fe\n0.648183 0.320525 0.030258 Fe\n0.519153 0.146407 0.543983 Fe\n0.146407 0.519153 0.043983 Fe\n0.058441 0.355939 0.583955 Fe\n0.355939 0.058441 0.083955 Fe\n0.783237 0.706492 0.853276 O\n0.914558 0.587051 0.618846 O\n0.706492 0.783237 0.353276 O\n0.587051 0.914558 0.118846 O\n0.934184 0.926526 0.663600 F\n0.926526 0.934184 0.163600 F\n0.567039 0.911141 0.618299 F\n0.911141 0.567039 0.118299 F\n0.429490 0.765961 0.794218 F\n0.733059 0.392430 0.838899 F\n0.765961 0.429490 0.294218 F\n0.392430 0.733059 0.338899 F\n0.263085 0.905324 0.553547 F\n0.577853 0.578317 0.554391 F\n0.904080 0.239842 0.563422 F\n0.905324 0.263085 0.053547 F\n0.578317 0.577853 0.054391 F\n0.239842 0.904080 0.063422 F\n0.753552 0.093947 0.931681 F\n0.401819 0.430971 0.952032 F\n0.102850 0.744061 0.931722 F\n0.093947 0.753552 0.431681 F\n0.430971 0.401819 0.452032 F\n0.744061 0.102850 0.431722 F\n0.593005 0.234987 0.686310 F\n0.249403 0.571748 0.694476 F\n0.234987 0.593005 0.186310 F\n0.571748 0.249403 0.194476 F\n0.111748 0.426893 0.884178 F\n0.411422 0.089718 0.888041 F\n0.426893 0.111748 0.384178 F\n0.284407 0.213809 0.650281 F\n0.089718 0.411422 0.388041 F\n0.213809 0.284407 0.150281 F\n0.067226 0.077961 0.818878 F\n0.077961 0.067226 0.318878 F\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.6106322418007766,
"density_atomic": 0.08048294636918124,
"volume": 745.4995462613354,
"volume_molar": 7.482505340169823,
"formula_full": "Li8 Fe16 O4 F32",
"formula_reduced": "Li2Fe4OF8",
"formula_anonymous": "AB2C4D8",
"energy": -381.93183023,
"energy_per_atom": -6.365530503833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.30383023,
"band_gap": 3.6288,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 63.9996915,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.456000Z",
"spacegroup": 9
},
{
"id": "mp-772202",
"created_at": "2022-09-04T14:45:10.563929Z",
"structure_string": "Cr16 P8 O36\n1.0\n12.069537 0.000000 0.000000\n0.000000 6.536350 0.000000\n0.000000 2.492283 9.270198\nCr P O\n16 8 36\ndirect\n0.389397 0.927819 0.889016 Cr\n0.110603 0.927819 0.389016 Cr\n0.616929 0.774271 0.753526 Cr\n0.398972 0.818670 0.536167 Cr\n0.883071 0.774271 0.253526 Cr\n0.101028 0.818670 0.036167 Cr\n0.868867 0.541695 0.691085 Cr\n0.368867 0.458305 0.808915 Cr\n0.631133 0.541695 0.191085 Cr\n0.131133 0.458305 0.308915 Cr\n0.898972 0.181330 0.963833 Cr\n0.116929 0.225729 0.746474 Cr\n0.601028 0.181330 0.463833 Cr\n0.383071 0.225729 0.246474 Cr\n0.889397 0.072181 0.610984 Cr\n0.610603 0.072181 0.110984 Cr\n0.824359 0.706528 0.924092 P\n0.124894 0.761172 0.684237 P\n0.675641 0.706528 0.424092 P\n0.375106 0.761172 0.184237 P\n0.624894 0.238828 0.815763 P\n0.324359 0.293472 0.575908 P\n0.875106 0.238828 0.315763 P\n0.175641 0.293472 0.075908 P\n0.111774 0.889253 0.800644 O\n0.800478 0.819265 0.756545 O\n0.212919 0.871936 0.571661 O\n0.445435 0.754638 0.756780 O\n0.603178 0.848641 0.492157 O\n0.709639 0.650610 0.991048 O\n0.388226 0.889253 0.300644 O\n0.017038 0.777786 0.588915 O\n0.699522 0.819265 0.256545 O\n0.287081 0.871936 0.071661 O\n0.054565 0.754638 0.256780 O\n0.896822 0.848641 0.992157 O\n0.790361 0.650610 0.491048 O\n0.892648 0.510059 0.911941 O\n0.482962 0.777786 0.088915 O\n0.154326 0.531611 0.758053 O\n0.654326 0.468389 0.741947 O\n0.392648 0.489941 0.588059 O\n0.607352 0.510059 0.411941 O\n0.345674 0.531611 0.258053 O\n0.845674 0.468389 0.241947 O\n0.517038 0.222214 0.911085 O\n0.107352 0.489941 0.088059 O\n0.209639 0.349390 0.508952 O\n0.103178 0.151359 0.007843 O\n0.945435 0.245362 0.743220 O\n0.712919 0.128064 0.928339 O\n0.300478 0.180735 0.743455 O\n0.982962 0.222214 0.411085 O\n0.611774 0.110747 0.699356 O\n0.290361 0.349390 0.008952 O\n0.396822 0.151359 0.507843 O\n0.554565 0.245362 0.243220 O\n0.787081 0.128064 0.428339 O\n0.199522 0.180735 0.243455 O\n0.888226 0.110747 0.199356 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.759390376804111,
"density_atomic": 0.08204201730037317,
"volume": 731.3325777976341,
"volume_molar": 7.340312876451672,
"formula_full": "Cr16 P8 O36",
"formula_reduced": "Cr4P2O9",
"formula_anonymous": "A2B4C9",
"energy": -516.06924731,
"energy_per_atom": -8.601154121833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.35324731,
"band_gap": 1.7710000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.9997029,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.354000Z",
"spacegroup": 14
},
{
"id": "mp-1325286",
"created_at": "2022-09-04T14:44:26.483059Z",
"structure_string": "Ca8 Mn16 O32\n1.0\n3.126728 5.538877 0.000000\n-3.126728 5.538877 0.000000\n0.000000 4.172594 20.459823\nCa Mn O\n8 16 32\ndirect\n0.645754 0.645754 0.025292 Ca\n0.126472 0.126472 0.124961 Ca\n0.896512 0.896512 0.282154 Ca\n0.374218 0.374218 0.374760 Ca\n0.624360 0.624360 0.625682 Ca\n0.505400 0.505400 0.497664 Ca\n0.875271 0.875271 0.876504 Ca\n0.745150 0.745150 0.752047 Ca\n0.628435 0.123140 0.124532 Mn\n0.253899 0.253899 0.249602 Mn\n0.123140 0.628435 0.124532 Mn\n0.146697 0.146697 0.536827 Mn\n0.881779 0.370137 0.373092 Mn\n0.605835 0.605835 0.221143 Mn\n0.392520 0.392520 0.782898 Mn\n0.370137 0.881779 0.373092 Mn\n0.124511 0.624852 0.624902 Mn\n0.855902 0.855902 0.467350 Mn\n0.624852 0.124511 0.624902 Mn\n0.877025 0.368089 0.875402 Mn\n0.368089 0.877025 0.875402 Mn\n0.103349 0.103349 0.713932 Mn\n0.997855 0.997855 0.002618 Mn\n0.353762 0.353762 0.970825 Mn\n0.251569 0.815493 0.062938 O\n0.920739 0.920739 0.173088 O\n0.815493 0.251569 0.062938 O\n0.831145 0.831145 0.055045 O\n0.431494 0.431494 0.194057 O\n0.498489 0.067443 0.310868 O\n0.441549 0.986109 0.189140 O\n0.173239 0.173239 0.430479 O\n0.067443 0.498489 0.310868 O\n0.331700 0.331700 0.074760 O\n0.085864 0.085864 0.313506 O\n0.986109 0.441549 0.189140 O\n0.787188 0.289125 0.569890 O\n0.694716 0.694716 0.421729 O\n0.716935 0.208406 0.425427 O\n0.421344 0.421344 0.679980 O\n0.289125 0.787188 0.569890 O\n0.579625 0.579625 0.321000 O\n0.318939 0.318939 0.571102 O\n0.208406 0.716935 0.425427 O\n0.931477 0.931477 0.678250 O\n0.045921 0.531224 0.822925 O\n0.962218 0.462449 0.679719 O\n0.669291 0.669291 0.919190 O\n0.531224 0.045921 0.822925 O\n0.826621 0.826621 0.569726 O\n0.548111 0.548111 0.819047 O\n0.462449 0.962218 0.679719 O\n0.169311 0.169311 0.949543 O\n0.187649 0.737044 0.942132 O\n0.076593 0.076593 0.823305 O\n0.737044 0.187649 0.942132 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.010616295295048,
"density_atomic": 0.07902133005387414,
"volume": 708.6694182674607,
"volume_molar": 7.620905337703507,
"formula_full": "Ca8 Mn16 O32",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
"energy": -451.21560732,
"energy_per_atom": -8.057421559285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.54360732,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.9998468,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.893000Z",
"spacegroup": 8
},
{
"id": "mp-759313",
"created_at": "2022-09-04T14:48:19.951779Z",
"structure_string": "Li4 Fe16 P12 O48\n1.0\n6.424719 0.000000 0.000000\n0.000000 10.111677 0.000000\n0.000000 0.000000 15.817836\nLi Fe P O\n4 16 12 48\ndirect\n0.750000 0.255924 0.713802 Li\n0.250000 0.244076 0.213802 Li\n0.750000 0.755924 0.786198 Li\n0.250000 0.744076 0.286198 Li\n0.250000 0.054849 0.623826 Fe\n0.750000 0.065539 0.126730 Fe\n0.498217 0.247542 0.940384 Fe\n0.001783 0.247542 0.940384 Fe\n0.501783 0.252458 0.440384 Fe\n0.998217 0.252458 0.440384 Fe\n0.250000 0.434461 0.626730 Fe\n0.750000 0.445151 0.123826 Fe\n0.250000 0.554849 0.876174 Fe\n0.750000 0.565539 0.373270 Fe\n0.001783 0.747542 0.559616 Fe\n0.498217 0.747542 0.559616 Fe\n0.501783 0.752458 0.059616 Fe\n0.998217 0.752458 0.059616 Fe\n0.250000 0.934461 0.873270 Fe\n0.750000 0.945151 0.376174 Fe\n0.750000 0.031941 0.564515 P\n0.250000 0.044995 0.060128 P\n0.250000 0.202657 0.771400 P\n0.750000 0.297343 0.271400 P\n0.750000 0.455005 0.560128 P\n0.250000 0.468059 0.064515 P\n0.750000 0.531941 0.935485 P\n0.250000 0.544995 0.439872 P\n0.250000 0.702657 0.728600 P\n0.750000 0.797343 0.228600 P\n0.750000 0.955005 0.939872 P\n0.250000 0.968059 0.435485 P\n0.250000 0.048931 0.765475 O\n0.941860 0.063928 0.617368 O\n0.558140 0.063928 0.617368 O\n0.057964 0.097409 0.106789 O\n0.442036 0.097409 0.106789 O\n0.250000 0.104810 0.966934 O\n0.750000 0.109323 0.950693 O\n0.750000 0.117343 0.479968 O\n0.250000 0.117249 0.466024 O\n0.546289 0.246855 0.314933 O\n0.953711 0.246855 0.314933 O\n0.250000 0.247528 0.678190 O\n0.750000 0.252472 0.178190 O\n0.046289 0.253145 0.814933 O\n0.453711 0.253145 0.814933 O\n0.750000 0.382751 0.966024 O\n0.250000 0.382657 0.979968 O\n0.250000 0.390677 0.450693 O\n0.750000 0.395190 0.466934 O\n0.942036 0.402591 0.606789 O\n0.557964 0.402591 0.606789 O\n0.058140 0.436072 0.117368 O\n0.441860 0.436072 0.117368 O\n0.750000 0.451069 0.265475 O\n0.250000 0.548931 0.734525 O\n0.558140 0.563928 0.882632 O\n0.941860 0.563928 0.882632 O\n0.057964 0.597409 0.393211 O\n0.442036 0.597409 0.393211 O\n0.250000 0.604810 0.533066 O\n0.750000 0.609323 0.549307 O\n0.750000 0.617343 0.020032 O\n0.250000 0.617249 0.033976 O\n0.546289 0.746855 0.185067 O\n0.953711 0.746855 0.185067 O\n0.250000 0.747528 0.821810 O\n0.750000 0.752472 0.321810 O\n0.046289 0.753145 0.685067 O\n0.453711 0.753145 0.685067 O\n0.750000 0.882751 0.533976 O\n0.250000 0.882657 0.520032 O\n0.250000 0.890677 0.049307 O\n0.750000 0.895190 0.033066 O\n0.557964 0.902591 0.893211 O\n0.942036 0.902591 0.893211 O\n0.058140 0.936072 0.382632 O\n0.441860 0.936072 0.382632 O\n0.750000 0.951069 0.234525 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.330351888711347,
"density_atomic": 0.07785125045262332,
"volume": 1027.6007069235748,
"volume_molar": 7.735445127711593,
"formula_full": "Li4 Fe16 P12 O48",
"formula_reduced": "LiFe4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -630.21679118,
"energy_per_atom": -7.877709889749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.14479118,
"band_gap": 3.1316,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 63.9998712,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:55.502000Z",
"spacegroup": 62
},
{
"id": "mp-1332857",
"created_at": "2022-09-04T14:41:54.576092Z",
"structure_string": "Mn16 Zn8 O32\n1.0\n3.029449 5.275987 0.000000\n-3.029449 5.275987 0.000000\n0.000000 3.393974 19.845024\nMn Zn O\n16 8 32\ndirect\n0.375121 0.874701 0.874811 Mn\n0.248987 0.248987 0.749844 Mn\n0.874701 0.375121 0.874811 Mn\n0.350161 0.350161 0.466218 Mn\n0.125792 0.626203 0.625098 Mn\n0.901366 0.901366 0.780473 Mn\n0.099440 0.099440 0.218714 Mn\n0.626203 0.125792 0.625098 Mn\n0.874883 0.375058 0.375239 Mn\n0.650258 0.650258 0.532319 Mn\n0.375058 0.874883 0.375239 Mn\n0.123525 0.624473 0.124882 Mn\n0.624473 0.123525 0.124882 Mn\n0.399901 0.399901 0.283499 Mn\n0.501093 0.501093 0.999584 Mn\n0.150946 0.150946 0.031218 Mn\n0.849693 0.849693 0.970129 Zn\n0.375378 0.375378 0.874908 Zn\n0.601105 0.601105 0.718217 Zn\n0.125686 0.125686 0.623355 Zn\n0.874836 0.874836 0.375174 Zn\n0.999190 0.999190 0.500024 Zn\n0.624645 0.624645 0.126721 Zn\n0.750680 0.750680 0.250282 Zn\n0.683070 0.225681 0.936582 O\n0.568967 0.568967 0.821434 O\n0.225681 0.683070 0.936582 O\n0.681493 0.681493 0.937036 O\n0.070621 0.070621 0.813071 O\n0.433778 0.977642 0.686530 O\n0.520720 0.067496 0.813173 O\n0.319257 0.319257 0.571044 O\n0.977642 0.433778 0.686530 O\n0.180626 0.180626 0.927015 O\n0.428819 0.428819 0.685015 O\n0.067496 0.520720 0.813173 O\n0.190488 0.721955 0.431690 O\n0.815771 0.815771 0.570963 O\n0.280562 0.807217 0.569352 O\n0.070404 0.070404 0.320982 O\n0.721955 0.190488 0.431690 O\n0.930041 0.930041 0.678322 O\n0.179946 0.179946 0.429905 O\n0.807217 0.280562 0.569352 O\n0.569855 0.569855 0.320429 O\n0.942786 0.468339 0.180714 O\n0.028268 0.559107 0.318650 O\n0.819548 0.819548 0.071212 O\n0.468339 0.942786 0.180714 O\n0.679426 0.679426 0.429733 O\n0.934340 0.934340 0.179734 O\n0.559107 0.028268 0.318650 O\n0.324071 0.324071 0.064685 O\n0.768691 0.317526 0.063301 O\n0.430307 0.430307 0.178699 O\n0.317526 0.768691 0.063301 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 5.010734367702087,
"density_atomic": 0.0882752671268852,
"volume": 634.3792754487694,
"volume_molar": 6.822002307105896,
"formula_full": "Mn16 Zn8 O32",
"formula_reduced": "Mn2ZnO4",
"formula_anonymous": "AB2C4",
"energy": -421.25299563,
"energy_per_atom": -7.5223749219642855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.58099563,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.9999117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.600000Z",
"spacegroup": 8
},
{
"id": "mp-1099945",
"created_at": "2022-09-04T14:42:57.835683Z",
"structure_string": "K16 Na16 W32 O80\n1.0\n0.003136 0.019559 11.645137\n11.759202 0.024042 0.003512\n-5.849072 15.493078 -5.798095\nK Na W O\n16 16 32 80\ndirect\n0.305188 0.067430 0.108703 K\n0.302131 0.560161 0.106473 K\n0.805442 0.062662 0.110152 K\n0.803684 0.561170 0.108086 K\n0.201591 0.934757 0.393449 K\n0.191635 0.927724 0.881598 K\n0.702886 0.437674 0.397008 K\n0.691919 0.428075 0.883847 K\n0.701292 0.933705 0.394329 K\n0.058446 0.293382 0.109775 K\n0.053071 0.791115 0.105546 K\n0.553769 0.291002 0.108010 K\n0.553374 0.794138 0.104959 K\n0.452472 0.713150 0.395364 K\n0.439427 0.706186 0.881700 K\n0.940873 0.703858 0.881308 K\n0.299449 0.070869 0.604436 Na\n0.301638 0.563472 0.600530 Na\n0.803624 0.066970 0.603931 Na\n0.798384 0.568413 0.601824 Na\n0.204038 0.439624 0.406134 Na\n0.198672 0.434838 0.896826 Na\n0.697039 0.934207 0.895406 Na\n0.052089 0.282748 0.604071 Na\n0.050599 0.786975 0.600892 Na\n0.551102 0.285675 0.602889 Na\n0.553229 0.785871 0.602722 Na\n0.456365 0.216267 0.408392 Na\n0.448382 0.210614 0.896360 Na\n0.953568 0.218645 0.406466 Na\n0.946914 0.211314 0.895743 Na\n0.951053 0.717513 0.403994 Na\n0.005679 0.998201 0.995914 W\n0.015907 0.002094 0.504080 W\n0.002483 0.495456 0.994807 W\n0.014961 0.502429 0.502269 W\n0.503553 0.997736 0.993793 W\n0.514604 0.006078 0.506405 W\n0.504609 0.495674 0.994829 W\n0.515914 0.501652 0.506608 W\n0.254690 0.249195 0.995513 W\n0.264668 0.254621 0.505735 W\n0.252717 0.744315 0.992915 W\n0.264591 0.749632 0.503681 W\n0.755531 0.243880 0.993501 W\n0.768339 0.251981 0.506202 W\n0.753028 0.747652 0.993957 W\n0.765031 0.752973 0.506146 W\n0.099236 0.108965 0.259841 W\n0.087733 0.098071 0.748009 W\n0.096002 0.592990 0.256470 W\n0.087437 0.581899 0.737934 W\n0.597212 0.101680 0.257705 W\n0.584758 0.088339 0.746590 W\n0.598071 0.592166 0.250081 W\n0.587110 0.588443 0.742586 W\n0.346806 0.404073 0.260089 W\n0.336273 0.400279 0.748384 W\n0.348178 0.912453 0.248984 W\n0.336212 0.907943 0.738973 W\n0.855408 0.404511 0.252501 W\n0.841306 0.399371 0.743367 W\n0.852222 0.908535 0.251177 W\n0.833832 0.911885 0.746089 W\n0.130315 0.124557 0.490229 O\n0.123185 0.121329 0.985254 O\n0.128691 0.615985 0.483175 O\n0.122809 0.612939 0.982723 O\n0.633035 0.125531 0.494703 O\n0.623159 0.115221 0.981005 O\n0.632212 0.622360 0.493528 O\n0.622782 0.617783 0.984605 O\n0.131463 0.376396 0.002392 O\n0.148326 0.388118 0.522146 O\n0.133962 0.875136 0.005264 O\n0.146244 0.880981 0.519693 O\n0.632728 0.373253 0.004363 O\n0.648457 0.384612 0.523434 O\n0.633691 0.877554 0.003008 O\n0.648823 0.887878 0.525466 O\n0.382060 0.122988 0.489174 O\n0.374151 0.118920 0.982318 O\n0.380929 0.616616 0.492649 O\n0.371111 0.612756 0.983189 O\n0.883687 0.119928 0.488187 O\n0.874098 0.115242 0.982364 O\n0.884237 0.622501 0.491752 O\n0.872509 0.616193 0.985106 O\n0.382641 0.377036 0.002848 O\n0.397882 0.385603 0.521277 O\n0.381891 0.877184 0.004263 O\n0.399049 0.890547 0.526221 O\n0.885071 0.375722 0.005726 O\n0.900172 0.385867 0.521693 O\n0.880799 0.878042 0.003357 O\n0.897918 0.886111 0.521400 O\n0.073420 0.081670 0.137610 O\n0.092148 0.105999 0.639153 O\n0.069977 0.583195 0.139773 O\n0.091708 0.612539 0.638425 O\n0.571332 0.079804 0.136057 O\n0.586860 0.110155 0.642337 O\n0.574359 0.588841 0.134818 O\n0.595377 0.612454 0.640286 O\n0.447050 0.391477 0.367759 O\n0.439536 0.393813 0.857393 O\n0.448417 0.916578 0.365106 O\n0.440800 0.914552 0.854181 O\n0.954501 0.394428 0.364804 O\n0.935455 0.398487 0.856739 O\n0.947714 0.899501 0.364972 O\n0.943400 0.912865 0.857574 O\n0.324850 0.309054 0.138729 O\n0.339226 0.282117 0.640187 O\n0.325245 0.797909 0.137670 O\n0.337446 0.776139 0.639376 O\n0.830133 0.296520 0.136867 O\n0.851107 0.276719 0.640201 O\n0.828645 0.798468 0.137793 O\n0.838012 0.785825 0.642793 O\n0.201262 0.226852 0.367417 O\n0.189293 0.212115 0.857485 O\n0.207427 0.705464 0.366448 O\n0.186809 0.690481 0.854273 O\n0.704989 0.210519 0.367686 O\n0.701214 0.195927 0.855800 O\n0.699550 0.701220 0.366678 O\n0.681829 0.705770 0.855438 O\n0.443869 0.078328 0.273346 O\n0.418687 0.069881 0.750402 O\n0.440415 0.544304 0.250564 O\n0.418718 0.539205 0.730145 O\n0.947931 0.073533 0.276087 O\n0.923166 0.065518 0.749942 O\n0.939730 0.569610 0.270187 O\n0.918126 0.542227 0.727785 O\n0.192280 0.450186 0.273158 O\n0.172114 0.432249 0.751272 O\n0.187744 0.956590 0.247396 O\n0.166937 0.939735 0.728551 O\n0.696721 0.451023 0.253984 O\n0.672681 0.435313 0.731679 O\n0.691755 0.954593 0.248110 O\n0.666504 0.933986 0.746994 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"K",
"Na",
"W",
"O"
],
"chemical_system": "K-Na-O-W",
"density": 6.374871359105882,
"density_atomic": 0.06777893873157365,
"volume": 2124.5537728214695,
"volume_molar": 8.884973522305522,
"formula_full": "K16 Na16 W32 O80",
"formula_reduced": "KNaW2O5",
"formula_anonymous": "ABC2D5",
"energy": -1109.35530437,
"energy_per_atom": -7.703856280347223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -912.37930437,
"band_gap": 0.3776000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 63.9999519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.759000Z",
"spacegroup": 1
},
{
"id": "mp-1223201",
"created_at": "2022-09-04T14:44:54.137058Z",
"structure_string": "Li4 Cr16 P12 O48\n1.0\n-6.315776 0.000000 0.000000\n0.000000 0.000000 -10.543955\n0.000000 -14.509984 0.000000\nLi Cr P O\n4 16 12 48\ndirect\n0.144839 0.530827 0.916007 Li\n0.644839 0.969173 0.583993 Li\n0.855161 0.469173 0.416007 Li\n0.355161 0.030827 0.083993 Li\n0.434237 0.647764 0.369510 Cr\n0.934237 0.852236 0.130490 Cr\n0.565763 0.352236 0.869510 Cr\n0.065763 0.147764 0.630490 Cr\n0.577078 0.342047 0.628145 Cr\n0.077078 0.157953 0.871855 Cr\n0.422922 0.657953 0.128145 Cr\n0.922922 0.842047 0.371855 Cr\n0.432255 0.754201 0.750362 Cr\n0.932255 0.745799 0.749638 Cr\n0.567745 0.245799 0.250362 Cr\n0.067745 0.254201 0.249638 Cr\n0.858582 0.459723 0.083189 Cr\n0.358582 0.040277 0.416811 Cr\n0.141418 0.540277 0.583189 Cr\n0.641418 0.959723 0.916811 Cr\n0.137133 0.873501 0.925458 P\n0.637133 0.626499 0.574542 P\n0.862867 0.126499 0.425458 P\n0.362867 0.373501 0.074542 P\n0.863255 0.126714 0.073675 P\n0.363255 0.373286 0.426325 P\n0.136745 0.873286 0.573675 P\n0.636745 0.626714 0.926325 P\n0.495671 0.095844 0.752030 P\n0.995671 0.404156 0.747970 P\n0.504329 0.904156 0.252030 P\n0.004329 0.595844 0.247970 P\n0.059572 0.545035 0.735391 O\n0.559572 0.954965 0.764609 O\n0.940428 0.454965 0.235391 O\n0.440428 0.045035 0.264609 O\n0.329013 0.957955 0.947466 O\n0.829013 0.542045 0.552534 O\n0.670987 0.042045 0.447466 O\n0.170987 0.457955 0.052534 O\n0.667107 0.044246 0.050742 O\n0.167107 0.455754 0.449258 O\n0.332893 0.955754 0.550742 O\n0.832893 0.544246 0.949258 O\n0.460266 0.537038 0.889262 O\n0.960266 0.962962 0.610738 O\n0.539734 0.462962 0.389262 O\n0.039734 0.037038 0.110738 O\n0.537832 0.469039 0.109961 O\n0.037832 0.030961 0.390039 O\n0.462168 0.530961 0.609961 O\n0.962168 0.969039 0.890039 O\n0.061176 0.792120 0.492108 O\n0.561176 0.707880 0.007892 O\n0.938824 0.207880 0.992108 O\n0.438824 0.292120 0.507892 O\n0.939776 0.203825 0.507991 O\n0.439776 0.296175 0.992009 O\n0.060224 0.796175 0.007991 O\n0.560224 0.703825 0.492009 O\n0.181153 0.778369 0.843908 O\n0.681153 0.721631 0.656092 O\n0.818847 0.221631 0.343908 O\n0.318847 0.278369 0.156092 O\n0.813355 0.224983 0.154058 O\n0.313355 0.275017 0.345942 O\n0.186645 0.775017 0.654058 O\n0.686645 0.724983 0.845942 O\n0.415371 0.835482 0.338288 O\n0.915371 0.664518 0.161712 O\n0.584629 0.164518 0.838288 O\n0.084629 0.335482 0.661712 O\n0.589234 0.149040 0.661412 O\n0.089234 0.350960 0.838588 O\n0.410766 0.850960 0.161412 O\n0.910766 0.649040 0.338588 O\n0.245598 0.110416 0.750660 O\n0.745598 0.389584 0.749340 O\n0.754402 0.889584 0.250660 O\n0.254402 0.610416 0.249340 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.435915338136068,
"density_atomic": 0.0827928420719005,
"volume": 966.2671071313738,
"volume_molar": 7.273745663628917,
"formula_full": "Li4 Cr16 P12 O48",
"formula_reduced": "LiCr4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -663.49596995,
"energy_per_atom": -8.293699624375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -598.53596995,
"band_gap": 2.665,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.9999944,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.895000Z",
"spacegroup": 19
},
{
"id": "mp-510058",
"created_at": "2022-09-04T14:39:15.940353Z",
"structure_string": "Ce4 Mo20 O32\n1.0\n9.390199 0.000000 0.000000\n0.000000 8.469720 0.000000\n0.000000 3.840038 10.104548\nCe Mo O\n4 20 32\ndirect\n0.475982 0.719351 0.507197 Ce\n0.975982 0.280649 0.992803 Ce\n0.524018 0.280649 0.492803 Ce\n0.024018 0.719351 0.007197 Ce\n0.147269 0.396087 0.482232 Mo\n0.647269 0.603913 0.017768 Mo\n0.852731 0.603913 0.517768 Mo\n0.352731 0.396087 0.982232 Mo\n0.131192 0.586723 0.695064 Mo\n0.631192 0.413277 0.804936 Mo\n0.868808 0.413277 0.304936 Mo\n0.368808 0.586723 0.195064 Mo\n0.123847 0.807020 0.363870 Mo\n0.623847 0.192980 0.136130 Mo\n0.876153 0.192980 0.636130 Mo\n0.376153 0.807020 0.863870 Mo\n0.149026 0.204324 0.278005 Mo\n0.649026 0.795676 0.221995 Mo\n0.850974 0.795676 0.721995 Mo\n0.350974 0.204324 0.778005 Mo\n0.146718 0.988326 0.588266 Mo\n0.646718 0.011674 0.911734 Mo\n0.853282 0.011674 0.411734 Mo\n0.353282 0.988326 0.088266 Mo\n0.990218 0.590120 0.853070 O\n0.490218 0.409880 0.646930 O\n0.009782 0.409880 0.146930 O\n0.509782 0.590120 0.353070 O\n0.247593 0.984204 0.913948 O\n0.747593 0.015796 0.586052 O\n0.752407 0.015796 0.086052 O\n0.252407 0.984204 0.413948 O\n0.999073 0.027006 0.253913 O\n0.499073 0.972994 0.246087 O\n0.000927 0.972994 0.746087 O\n0.500927 0.027006 0.753913 O\n0.254778 0.606762 0.011936 O\n0.754778 0.393238 0.488064 O\n0.745222 0.393238 0.988064 O\n0.245222 0.606762 0.511936 O\n0.225307 0.190716 0.099387 O\n0.725307 0.809284 0.400613 O\n0.774693 0.809284 0.900613 O\n0.274693 0.190716 0.599387 O\n0.226355 0.782873 0.197935 O\n0.726355 0.217127 0.302065 O\n0.773645 0.217127 0.802065 O\n0.273645 0.782873 0.697935 O\n0.213020 0.369446 0.836284 O\n0.713020 0.630554 0.663716 O\n0.786980 0.630554 0.163716 O\n0.286980 0.369446 0.336284 O\n0.998528 0.587563 0.365382 O\n0.498528 0.412437 0.134618 O\n0.001472 0.412437 0.634618 O\n0.501472 0.587563 0.865382 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ce",
"Mo",
"O"
],
"chemical_system": "Ce-Mo-O",
"density": 6.180737703484137,
"density_atomic": 0.06968307167562734,
"volume": 803.6385115265635,
"volume_molar": 8.642186136731873,
"formula_full": "Ce4 Mo20 O32",
"formula_reduced": "CeMo5O8",
"formula_anonymous": "AB5C8",
"energy": -500.0553026399999,
"energy_per_atom": -8.929558975714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -414.03130264,
"band_gap": 1.1152000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.9999995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.655000Z",
"spacegroup": 14
},
{
"id": "mp-1238525",
"created_at": "2022-09-04T14:41:12.692259Z",
"structure_string": "Al4 S8 N4 O80\n1.0\n11.486429 0.000000 0.000000\n0.000000 11.486429 0.000000\n0.000000 0.000000 11.486429\nAl S N O\n4 8 4 80\ndirect\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.206182 0.793818 0.293818 S\n0.793818 0.293818 0.206182 S\n0.293818 0.206182 0.793818 S\n0.706182 0.706182 0.706182 S\n0.793818 0.206182 0.706182 S\n0.206182 0.706182 0.793818 S\n0.706182 0.793818 0.206182 S\n0.293818 0.293818 0.293818 S\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n0.281419 0.718581 0.218581 O\n0.718581 0.218581 0.281419 O\n0.218581 0.281419 0.718581 O\n0.781419 0.781419 0.781419 O\n0.718581 0.281419 0.781419 O\n0.281419 0.781419 0.718581 O\n0.781419 0.718581 0.281419 O\n0.218581 0.218581 0.218581 O\n0.089882 0.802921 0.238205 O\n0.910118 0.302921 0.261795 O\n0.410118 0.197079 0.738205 O\n0.589882 0.697079 0.761795 O\n0.238205 0.089882 0.802921 O\n0.261795 0.910118 0.302921 O\n0.738205 0.410118 0.197079 O\n0.761795 0.589882 0.697079 O\n0.802921 0.238205 0.089882 O\n0.302921 0.261795 0.910118 O\n0.197079 0.738205 0.410118 O\n0.697079 0.761795 0.589882 O\n0.910118 0.197079 0.761795 O\n0.089882 0.697079 0.738205 O\n0.589882 0.802921 0.261795 O\n0.410118 0.302921 0.238205 O\n0.761795 0.910118 0.197079 O\n0.738205 0.089882 0.697079 O\n0.261795 0.589882 0.802921 O\n0.238205 0.410118 0.302921 O\n0.197079 0.761795 0.910118 O\n0.697079 0.738205 0.089882 O\n0.802921 0.261795 0.589882 O\n0.302921 0.238205 0.410118 O\n0.258406 0.513390 0.083574 O\n0.741594 0.013390 0.416426 O\n0.241594 0.486610 0.583574 O\n0.758406 0.986610 0.916426 O\n0.083574 0.258406 0.513390 O\n0.416426 0.741594 0.013390 O\n0.583574 0.241594 0.486610 O\n0.916426 0.758406 0.986610 O\n0.513390 0.083574 0.258406 O\n0.013390 0.416426 0.741594 O\n0.486610 0.583574 0.241594 O\n0.986610 0.916426 0.758406 O\n0.741594 0.486610 0.916426 O\n0.258406 0.986610 0.583574 O\n0.758406 0.513390 0.416426 O\n0.241594 0.013390 0.083574 O\n0.916426 0.741594 0.486610 O\n0.583574 0.258406 0.986610 O\n0.416426 0.758406 0.513390 O\n0.083574 0.241594 0.013390 O\n0.486610 0.916426 0.741594 O\n0.986610 0.583574 0.258406 O\n0.513390 0.416426 0.758406 O\n0.013390 0.083574 0.241594 O\n0.331733 0.480651 0.009125 O\n0.668267 0.980651 0.490875 O\n0.168267 0.519349 0.509125 O\n0.831733 0.019349 0.990875 O\n0.009125 0.331733 0.480651 O\n0.490875 0.668267 0.980651 O\n0.509125 0.168267 0.519349 O\n0.990875 0.831733 0.019349 O\n0.480651 0.009125 0.331733 O\n0.980651 0.490875 0.668267 O\n0.519349 0.509125 0.168267 O\n0.019349 0.990875 0.831733 O\n0.668267 0.519349 0.990875 O\n0.331733 0.019349 0.509125 O\n0.831733 0.480651 0.490875 O\n0.168267 0.980651 0.009125 O\n0.990875 0.668267 0.519349 O\n0.509125 0.331733 0.019349 O\n0.490875 0.831733 0.480651 O\n0.009125 0.168267 0.980651 O\n0.519349 0.990875 0.668267 O\n0.019349 0.509125 0.331733 O\n0.480651 0.490875 0.831733 O\n0.980651 0.009125 0.168267 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Al",
"S",
"N",
"O"
],
"chemical_system": "Al-N-O-S",
"density": 1.8631656546042012,
"density_atomic": 0.06334555355604148,
"volume": 1515.4970571860156,
"volume_molar": 9.506808958062454,
"formula_full": "Al4 S8 N4 O80",
"formula_reduced": "AlS2NO20",
"formula_anonymous": "ABC2D20",
"energy": -504.81735563000007,
"energy_per_atom": -5.258514121145834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -491.93735563,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 64.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.879000Z",
"spacegroup": 205
},
{
"id": "mp-759439",
"created_at": "2022-09-04T14:39:11.430208Z",
"structure_string": "Li4 Fe16 P12 O48\n1.0\n6.466090 0.000000 0.000000\n0.000000 9.355516 0.000000\n0.000000 0.170318 14.926241\nLi Fe P O\n4 16 12 48\ndirect\n0.000000 0.163093 0.155175 Li\n0.500000 0.336002 0.322099 Li\n0.500000 0.335089 0.656012 Li\n0.500000 0.330289 0.996255 Li\n0.756885 0.020115 0.665488 Fe\n0.758557 0.006046 0.001017 Fe\n0.763072 0.004301 0.335059 Fe\n0.241443 0.006046 0.001017 Fe\n0.236928 0.004301 0.335059 Fe\n0.243115 0.020115 0.665488 Fe\n0.237807 0.498888 0.163034 Fe\n0.762193 0.498888 0.163034 Fe\n0.235310 0.482985 0.488697 Fe\n0.245030 0.488218 0.835726 Fe\n0.764690 0.482985 0.488697 Fe\n0.754970 0.488218 0.835726 Fe\n0.000000 0.651318 0.676424 Fe\n0.500000 0.852089 0.842072 Fe\n0.500000 0.858214 0.501937 Fe\n0.500000 0.844015 0.174974 Fe\n0.500000 0.179216 0.160205 P\n0.500000 0.174392 0.488714 P\n0.500000 0.174493 0.825183 P\n0.000000 0.324505 0.321259 P\n0.000000 0.328208 0.657501 P\n0.000000 0.320802 0.993351 P\n0.500000 0.674865 0.346799 P\n0.500000 0.674913 0.010853 P\n0.500000 0.684358 0.674899 P\n0.000000 0.820170 0.172559 P\n0.000000 0.816565 0.840074 P\n0.000000 0.825353 0.509490 P\n0.304194 0.114314 0.117536 O\n0.305694 0.109480 0.783116 O\n0.305827 0.106567 0.448496 O\n0.694173 0.106567 0.448496 O\n0.694306 0.109480 0.783116 O\n0.695806 0.114314 0.117536 O\n0.500000 0.141076 0.262461 O\n0.500000 0.143075 0.592950 O\n0.500000 0.137412 0.928372 O\n0.000000 0.158197 0.301470 O\n0.000000 0.153946 0.985768 O\n0.000000 0.163603 0.647950 O\n0.500000 0.344195 0.139352 O\n0.500000 0.340021 0.467733 O\n0.500000 0.341580 0.805253 O\n0.000000 0.361800 0.422213 O\n0.000000 0.361410 0.094934 O\n0.000000 0.382426 0.756113 O\n0.200561 0.377339 0.949409 O\n0.200620 0.383781 0.277965 O\n0.198441 0.389581 0.611877 O\n0.801559 0.389581 0.611877 O\n0.799439 0.377339 0.949409 O\n0.799380 0.383781 0.277965 O\n0.302879 0.617282 0.053277 O\n0.303194 0.618581 0.390630 O\n0.304850 0.617563 0.718833 O\n0.697121 0.617282 0.053277 O\n0.696806 0.618581 0.390630 O\n0.695150 0.617563 0.718833 O\n0.500000 0.646394 0.243076 O\n0.500000 0.647056 0.906346 O\n0.500000 0.660246 0.572997 O\n0.000000 0.656556 0.183037 O\n0.000000 0.649878 0.843559 O\n0.000000 0.659099 0.533066 O\n0.500000 0.848723 0.698945 O\n0.500000 0.846123 0.027455 O\n0.500000 0.845459 0.361504 O\n0.000000 0.860506 0.737814 O\n0.000000 0.868190 0.410334 O\n0.000000 0.881454 0.075614 O\n0.802769 0.875121 0.886089 O\n0.197231 0.875121 0.886089 O\n0.800986 0.883338 0.557363 O\n0.801576 0.880045 0.220981 O\n0.198424 0.880045 0.220981 O\n0.199014 0.883338 0.557363 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.7901341146700527,
"density_atomic": 0.08859925019046072,
"volume": 902.9421787207565,
"volume_molar": 6.79705612299684,
"formula_full": "Li4 Fe16 P12 O48",
"formula_reduced": "LiFe4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -630.41627161,
"energy_per_atom": -7.880203395124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.34427161,
"band_gap": 2.9119,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 64.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.959000Z",
"spacegroup": 6
},
{
"id": "mp-703486",
"created_at": "2022-09-04T14:45:29.757962Z",
"structure_string": "Mn16 H64 N32\n1.0\n-5.384721 5.384721 12.030419\n5.384721 -5.384721 12.030419\n5.384721 5.384721 -12.030419\nMn H N\n16 64 32\ndirect\n0.270037 0.868145 0.045262 Mn\n0.770037 0.724776 0.401893 Mn\n0.118145 0.020037 0.545262 Mn\n0.618145 0.072883 0.098107 Mn\n0.479963 0.381855 0.454738 Mn\n0.979963 0.525224 0.098107 Mn\n0.631855 0.229963 0.954738 Mn\n0.131855 0.177117 0.401893 Mn\n0.322883 0.368145 0.598107 Mn\n0.822883 0.224776 0.954738 Mn\n0.974776 0.520037 0.901893 Mn\n0.474776 0.572883 0.454738 Mn\n0.427117 0.881855 0.901893 Mn\n0.927117 0.025224 0.545262 Mn\n0.775224 0.729963 0.598107 Mn\n0.275224 0.677117 0.045262 Mn\n0.446854 0.339318 0.147993 H\n0.946854 0.798860 0.107536 H\n0.589318 0.196854 0.647993 H\n0.089318 0.441324 0.392464 H\n0.303146 0.910682 0.352007 H\n0.803146 0.451140 0.392464 H\n0.160682 0.053146 0.852007 H\n0.660682 0.808676 0.107536 H\n0.691324 0.839318 0.892464 H\n0.191324 0.298860 0.852007 H\n0.048860 0.696854 0.607536 H\n0.548860 0.941324 0.352007 H\n0.058676 0.410682 0.607536 H\n0.558676 0.951140 0.647993 H\n0.701140 0.553146 0.892464 H\n0.201140 0.308676 0.147993 H\n0.463401 0.957502 0.144645 H\n0.963401 0.818755 0.505899 H\n0.207502 0.213401 0.644645 H\n0.707502 0.062856 0.994101 H\n0.286599 0.292498 0.355355 H\n0.786599 0.431245 0.994101 H\n0.542498 0.036599 0.855355 H\n0.042498 0.187144 0.505899 H\n0.312856 0.457502 0.494101 H\n0.812856 0.318755 0.855355 H\n0.068755 0.713401 0.005899 H\n0.568755 0.562856 0.355355 H\n0.437144 0.792498 0.005899 H\n0.937144 0.931245 0.644645 H\n0.681245 0.536599 0.494101 H\n0.181245 0.687144 0.144645 H\n0.452990 0.298324 0.079444 H\n0.952990 0.873545 0.154666 H\n0.548324 0.202990 0.579444 H\n0.048324 0.468880 0.345334 H\n0.297010 0.951676 0.420556 H\n0.797010 0.376455 0.345334 H\n0.201676 0.047010 0.920556 H\n0.701676 0.781120 0.154666 H\n0.718880 0.798324 0.845334 H\n0.218880 0.373545 0.920556 H\n0.123545 0.702990 0.654666 H\n0.623545 0.968880 0.420556 H\n0.031120 0.451676 0.654666 H\n0.531120 0.876455 0.579444 H\n0.626455 0.547010 0.845334 H\n0.126455 0.281120 0.079444 H\n0.540278 0.425941 0.418729 H\n0.040278 0.621549 0.114337 H\n0.675941 0.290278 0.918729 H\n0.175941 0.257212 0.385663 H\n0.209722 0.824059 0.081271 H\n0.709722 0.628451 0.385663 H\n0.074059 0.959722 0.581271 H\n0.574059 0.992788 0.114337 H\n0.507212 0.925941 0.885663 H\n0.007212 0.121549 0.581271 H\n0.871549 0.790278 0.614337 H\n0.371549 0.757212 0.081271 H\n0.242788 0.324059 0.614337 H\n0.742788 0.128451 0.918729 H\n0.878451 0.459722 0.885663 H\n0.378451 0.492788 0.418729 H\n0.061804 0.061804 0.000000 N\n0.561804 0.561804 0.000000 N\n0.311804 0.811804 0.500000 N\n0.811804 0.311804 0.500000 N\n0.688196 0.188196 0.500000 N\n0.188196 0.688196 0.500000 N\n0.438196 0.438196 0.000000 N\n0.938196 0.938196 0.000000 N\n0.391081 0.875000 0.016081 N\n0.891081 0.875000 0.516081 N\n0.125000 0.141081 0.516081 N\n0.625000 0.108919 0.983919 N\n0.358919 0.375000 0.483919 N\n0.858919 0.375000 0.983919 N\n0.125000 0.641081 0.016081 N\n0.625000 0.608919 0.483919 N\n0.851844 0.415192 0.641516 N\n0.351844 0.710328 0.436653 N\n0.665192 0.601844 0.141516 N\n0.165192 0.023675 0.063347 N\n0.898156 0.834808 0.858484 N\n0.398156 0.539672 0.063347 N\n0.084808 0.648156 0.358484 N\n0.584808 0.226325 0.436653 N\n0.273675 0.915192 0.563347 N\n0.773675 0.210328 0.358484 N\n0.960328 0.101844 0.936653 N\n0.460328 0.523675 0.858484 N\n0.476325 0.334808 0.936653 N\n0.976325 0.039672 0.141516 N\n0.789672 0.148156 0.563347 N\n0.289672 0.726325 0.641516 N\n",
"nsites": 112,
"nelements": 3,
"elements": [
"Mn",
"H",
"N"
],
"chemical_system": "H-Mn-N",
"density": 1.656293620637796,
"density_atomic": 0.0802695569653068,
"volume": 1395.2985943152441,
"volume_molar": 7.502396908211193,
"formula_full": "Mn16 H64 N32",
"formula_reduced": "Mn(H2N)2",
"formula_anonymous": "AB2C4",
"energy": -621.69286134,
"energy_per_atom": -5.550829119107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -610.14086134,
"band_gap": 0.2264,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 64.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.883000Z",
"spacegroup": 142
},
{
"id": "mp-768043",
"created_at": "2022-09-04T14:48:07.569323Z",
"structure_string": "Li8 Ti2 Mn8 Fe8 O36\n1.0\n2.906708 0.000000 0.000000\n0.000000 9.035782 0.000000\n0.000000 0.000000 24.557454\nLi Ti Mn Fe O\n8 2 8 8 36\ndirect\n0.000000 0.924697 0.995043 Li\n0.000000 0.950463 0.206554 Li\n0.000000 0.049537 0.706554 Li\n0.000000 0.075303 0.495043 Li\n0.000000 0.439825 0.519811 Li\n0.000000 0.441089 0.297881 Li\n0.000000 0.558911 0.797881 Li\n0.000000 0.560175 0.019811 Li\n0.000000 0.257851 0.398068 Ti\n0.000000 0.742149 0.898068 Ti\n0.000000 0.750318 0.500752 Mn\n0.000000 0.761043 0.105749 Mn\n0.500000 0.901589 0.806479 Mn\n0.500000 0.098411 0.306479 Mn\n0.000000 0.238957 0.605749 Mn\n0.000000 0.249682 0.000752 Mn\n0.500000 0.403915 0.691008 Mn\n0.500000 0.596085 0.191008 Mn\n0.000000 0.760883 0.307308 Fe\n0.500000 0.900895 0.585449 Fe\n0.500000 0.099105 0.085449 Fe\n0.000000 0.239117 0.807308 Fe\n0.000000 0.254937 0.188473 Fe\n0.500000 0.394506 0.914457 Fe\n0.500000 0.605494 0.414457 Fe\n0.000000 0.745063 0.688473 Fe\n0.000000 0.744181 0.422859 O\n0.000000 0.758429 0.579460 O\n0.500000 0.804875 0.942932 O\n0.500000 0.798443 0.159417 O\n0.500000 0.878016 0.663590 O\n0.000000 0.854553 0.757827 O\n0.500000 0.893344 0.504420 O\n0.500000 0.896036 0.279604 O\n0.000000 0.942130 0.855193 O\n0.000000 0.956367 0.079630 O\n0.000000 0.043633 0.579630 O\n0.000000 0.057870 0.355193 O\n0.500000 0.103964 0.779604 O\n0.500000 0.106656 0.004420 O\n0.000000 0.145447 0.257827 O\n0.500000 0.121984 0.163590 O\n0.500000 0.201557 0.659417 O\n0.500000 0.195125 0.442932 O\n0.000000 0.241571 0.079460 O\n0.000000 0.255819 0.922859 O\n0.500000 0.295802 0.558625 O\n0.500000 0.295427 0.339022 O\n0.500000 0.365108 0.836413 O\n0.000000 0.361725 0.740309 O\n0.500000 0.395869 0.996308 O\n0.500000 0.392950 0.212545 O\n0.000000 0.436001 0.640567 O\n0.000000 0.459257 0.414418 O\n0.000000 0.540743 0.914418 O\n0.000000 0.563999 0.140567 O\n0.500000 0.607050 0.712545 O\n0.500000 0.604131 0.496308 O\n0.000000 0.638275 0.240309 O\n0.500000 0.634892 0.336413 O\n0.500000 0.704573 0.839022 O\n0.500000 0.704198 0.058625 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O-Ti",
"density": 4.1540226367414,
"density_atomic": 0.09612607284371084,
"volume": 644.9862994070752,
"volume_molar": 6.264835940807922,
"formula_full": "Li8 Ti2 Mn8 Fe8 O36",
"formula_reduced": "Li4TiMn4(Fe2O9)2",
"formula_anonymous": "AB4C4D4E18",
"energy": -473.92704572,
"energy_per_atom": -7.643984608387097,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -417.80304572,
"band_gap": 0.5678999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 64.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.885000Z",
"spacegroup": 26
}
]
}