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=80",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=78",
"results": [
{
"id": "mp-555262",
"created_at": "2022-09-04T14:46:20.670068Z",
"structure_string": "Ba36 Fe16 S60\n1.0\n9.634319 0.000000 0.000000\n0.000000 12.719225 0.000000\n0.000000 0.000000 25.390131\nBa Fe S\n36 16 60\ndirect\n0.488901 0.320478 0.513143 Ba\n0.250000 0.555890 0.642500 Ba\n0.468828 0.869637 0.640376 Ba\n0.014824 0.801377 0.307102 Ba\n0.750000 0.461782 0.021678 Ba\n0.488901 0.179522 0.013143 Ba\n0.250000 0.538218 0.978322 Ba\n0.750000 0.038218 0.521678 Ba\n0.031172 0.630363 0.140376 Ba\n0.750000 0.475360 0.707825 Ba\n0.250000 0.944110 0.142500 Ba\n0.468828 0.630363 0.140376 Ba\n0.514824 0.198623 0.692898 Ba\n0.531172 0.369637 0.859624 Ba\n0.511099 0.820478 0.986857 Ba\n0.988901 0.820478 0.986857 Ba\n0.750000 0.024640 0.207825 Ba\n0.485176 0.801377 0.307102 Ba\n0.514824 0.301377 0.192898 Ba\n0.485176 0.698623 0.807102 Ba\n0.531172 0.130363 0.359624 Ba\n0.750000 0.055890 0.857500 Ba\n0.511099 0.679522 0.486857 Ba\n0.750000 0.444110 0.357500 Ba\n0.250000 0.961782 0.478322 Ba\n0.985176 0.301377 0.192898 Ba\n0.985176 0.198623 0.692898 Ba\n0.968828 0.130363 0.359624 Ba\n0.250000 0.975360 0.792175 Ba\n0.988901 0.679522 0.486857 Ba\n0.968828 0.369637 0.859624 Ba\n0.011099 0.320478 0.513143 Ba\n0.011099 0.179522 0.013143 Ba\n0.250000 0.524640 0.292175 Ba\n0.014824 0.698623 0.807102 Ba\n0.031172 0.869637 0.640376 Ba\n0.250000 0.080282 0.276300 Fe\n0.250000 0.368949 0.098816 Fe\n0.250000 0.322100 0.383984 Fe\n0.250000 0.516245 0.426742 Fe\n0.250000 0.177900 0.883984 Fe\n0.750000 0.822100 0.116016 Fe\n0.750000 0.631051 0.901184 Fe\n0.750000 0.677900 0.616016 Fe\n0.750000 0.868949 0.401184 Fe\n0.750000 0.580282 0.223700 Fe\n0.750000 0.483755 0.573258 Fe\n0.750000 0.016245 0.073258 Fe\n0.250000 0.983755 0.926742 Fe\n0.750000 0.919718 0.723700 Fe\n0.250000 0.419718 0.776300 Fe\n0.250000 0.131051 0.598816 Fe\n0.949519 0.917469 0.438708 S\n0.444175 0.448467 0.733041 S\n0.250000 0.722522 0.060089 S\n0.750000 0.739078 0.701901 S\n0.250000 0.993210 0.013098 S\n0.250000 0.682251 0.393937 S\n0.937353 0.926992 0.105091 S\n0.750000 0.953894 0.322921 S\n0.250000 0.260922 0.298099 S\n0.250000 0.301335 0.943576 S\n0.449519 0.082531 0.561292 S\n0.437353 0.073008 0.894909 S\n0.750000 0.222522 0.439911 S\n0.750000 0.696894 0.387298 S\n0.750000 0.182251 0.106063 S\n0.550481 0.917469 0.438708 S\n0.750000 0.277478 0.939911 S\n0.750000 0.006790 0.986902 S\n0.437353 0.426992 0.394909 S\n0.750000 0.243524 0.277463 S\n0.250000 0.303106 0.612702 S\n0.250000 0.743524 0.222537 S\n0.750000 0.026760 0.654433 S\n0.555825 0.551533 0.266959 S\n0.250000 0.973240 0.345567 S\n0.062647 0.426992 0.394909 S\n0.550481 0.582531 0.938708 S\n0.050481 0.417469 0.061292 S\n0.750000 0.801335 0.556424 S\n0.250000 0.198665 0.443576 S\n0.750000 0.803106 0.887298 S\n0.750000 0.317749 0.606063 S\n0.750000 0.698665 0.056424 S\n0.055825 0.051533 0.233041 S\n0.750000 0.473240 0.154433 S\n0.562647 0.926992 0.105091 S\n0.555825 0.948467 0.766959 S\n0.250000 0.756476 0.722537 S\n0.944175 0.551533 0.266959 S\n0.250000 0.777478 0.560089 S\n0.055825 0.448467 0.733041 S\n0.062647 0.073008 0.894909 S\n0.750000 0.493210 0.486902 S\n0.250000 0.506790 0.513098 S\n0.250000 0.046106 0.677079 S\n0.562647 0.573008 0.605091 S\n0.250000 0.239078 0.798099 S\n0.250000 0.526760 0.845567 S\n0.750000 0.256476 0.777463 S\n0.750000 0.760922 0.201901 S\n0.050481 0.082531 0.561292 S\n0.250000 0.196894 0.112702 S\n0.949519 0.582531 0.938708 S\n0.750000 0.546106 0.822921 S\n0.937353 0.573008 0.605091 S\n0.449519 0.417469 0.061292 S\n0.444175 0.051533 0.233041 S\n0.250000 0.817749 0.893937 S\n0.944175 0.948467 0.766959 S\n0.250000 0.453894 0.177079 S\n",
"nsites": 112,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"S"
],
"chemical_system": "Ba-Fe-S",
"density": 4.1421985393906064,
"density_atomic": 0.03599742280430727,
"volume": 3111.3338476719687,
"volume_molar": 16.72936641252946,
"formula_full": "Ba36 Fe16 S60",
"formula_reduced": "Ba9Fe4S15",
"formula_anonymous": "A4B9C15",
"energy": -646.9083377899999,
"energy_per_atom": -5.7759673016964275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -616.72833779,
"band_gap": 0.0384999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 71.5719638,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.805000Z",
"spacegroup": 62
},
{
"id": "mp-1196198",
"created_at": "2022-09-04T14:42:37.280447Z",
"structure_string": "Li12 Eu10 Sn18\n1.0\n4.859933 0.000000 0.000000\n-2.429967 14.556288 0.000000\n0.000000 -0.000000 15.091387\nLi Eu Sn\n12 10 18\ndirect\n0.838996 0.677991 0.026852 Li\n0.161004 0.322009 0.973148 Li\n0.838996 0.677991 0.473148 Li\n0.161004 0.322009 0.526852 Li\n0.098282 0.196565 0.153058 Li\n0.901717 0.803435 0.846942 Li\n0.098282 0.196565 0.346942 Li\n0.901717 0.803435 0.653058 Li\n0.735651 0.471301 0.947609 Li\n0.264349 0.528699 0.052391 Li\n0.735651 0.471301 0.552391 Li\n0.264349 0.528699 0.447609 Li\n0.200340 0.400681 0.250000 Eu\n0.799660 0.599319 0.750000 Eu\n0.491491 0.982981 0.250000 Eu\n0.508509 0.017019 0.750000 Eu\n0.567512 0.135025 0.994682 Eu\n0.432488 0.864975 0.005318 Eu\n0.567512 0.135025 0.505318 Eu\n0.432488 0.864975 0.494682 Eu\n0.342837 0.685673 0.250000 Eu\n0.657163 0.314327 0.750000 Eu\n0.767210 0.534421 0.153073 Sn\n0.232790 0.465579 0.846927 Sn\n0.767210 0.534421 0.346927 Sn\n0.232790 0.465579 0.653073 Sn\n0.671124 0.342249 0.093594 Sn\n0.328876 0.657751 0.906406 Sn\n0.671124 0.342249 0.406406 Sn\n0.328876 0.657751 0.593594 Sn\n0.611054 0.222107 0.250000 Sn\n0.388946 0.777893 0.750000 Sn\n0.911795 0.823589 0.153483 Sn\n0.088205 0.176411 0.846517 Sn\n0.911795 0.823589 0.346517 Sn\n0.088205 0.176411 0.653483 Sn\n0.007847 0.015695 0.095062 Sn\n0.992153 0.984305 0.904938 Sn\n0.007847 0.015695 0.404938 Sn\n0.992153 0.984305 0.595062 Sn\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Eu",
"Sn"
],
"chemical_system": "Eu-Li-Sn",
"density": 5.816706859584141,
"density_atomic": 0.037467085679516,
"volume": 1067.6037186919182,
"volume_molar": 16.073149674655433,
"formula_full": "Li12 Eu10 Sn18",
"formula_reduced": "Li6Eu5Sn9",
"formula_anonymous": "A5B6C9",
"energy": -218.82482982,
"energy_per_atom": -5.4706207455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.82482982,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 71.4962601,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.102000Z",
"spacegroup": 63
},
{
"id": "mp-1219288",
"created_at": "2022-09-04T14:39:48.652334Z",
"structure_string": "Sm4 Fe27 Co7 C2\n1.0\n4.318847 2.495153 4.140459\n-4.318847 2.495153 4.140459\n0.000000 -9.929085 8.249904\nSm Fe Co C\n4 27 7 2\ndirect\n0.661857 0.661857 0.324380 Sm\n0.661497 0.661497 0.824004 Sm\n0.339022 0.339022 0.176334 Sm\n0.338973 0.338973 0.676010 Sm\n0.341992 0.341992 0.425065 Fe\n0.342376 0.342376 0.925851 Fe\n0.340446 0.849254 0.171115 Fe\n0.340833 0.849644 0.670607 Fe\n0.849254 0.340446 0.171115 Fe\n0.849644 0.340833 0.670607 Fe\n0.657352 0.657352 0.074360 Fe\n0.659021 0.659021 0.573469 Fe\n0.660557 0.148758 0.330338 Fe\n0.659395 0.150336 0.829170 Fe\n0.148758 0.660557 0.330338 Fe\n0.150336 0.659395 0.829170 Fe\n0.286075 0.714469 0.999882 Fe\n0.287008 0.712755 0.499958 Fe\n0.712071 0.999761 0.143561 Fe\n0.712279 0.000241 0.643135 Fe\n0.999182 0.288441 0.356735 Fe\n0.000126 0.288151 0.856325 Fe\n0.288441 0.999182 0.356735 Fe\n0.288151 0.000126 0.856325 Fe\n0.999761 0.712071 0.143561 Fe\n0.000241 0.712279 0.643135 Fe\n0.714469 0.286075 0.999882 Fe\n0.712755 0.287008 0.499958 Fe\n0.904703 0.904703 0.952433 Fe\n0.095043 0.095043 0.047357 Fe\n0.092446 0.092446 0.546327 Fe\n0.000053 0.000053 0.250327 Co\n0.000203 0.000203 0.749759 Co\n0.000062 0.500334 0.999914 Co\n0.000186 0.499878 0.500094 Co\n0.499878 0.000186 0.500094 Co\n0.500334 0.000062 0.999914 Co\n0.905025 0.905025 0.452593 Co\n0.500075 0.500075 0.999983 C\n0.500119 0.500119 0.500082 C\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sm",
"Fe",
"Co",
"C"
],
"chemical_system": "C-Co-Fe-Sm",
"density": 7.932715300180469,
"density_atomic": 0.07505972769042829,
"volume": 532.9089410632228,
"volume_molar": 8.023131638363179,
"formula_full": "Sm4 Fe27 Co7 C2",
"formula_reduced": "Sm4Fe27Co7C2",
"formula_anonymous": "A2B4C7D27",
"energy": -317.07754603,
"energy_per_atom": -7.92693865075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.07754603,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 71.3979768,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.301000Z",
"spacegroup": 8
},
{
"id": "mp-532591",
"created_at": "2022-09-04T14:40:23.036035Z",
"structure_string": "Ca9 Pr11 Mn20 O60\n1.0\n5.443907 -0.001068 0.000000\n-0.001059 5.476526 0.000000\n0.000000 0.000000 38.427748\nCa Pr Mn O\n9 11 20 60\ndirect\n0.491150 0.460130 0.349407 Ca\n0.491150 0.460130 0.150593 Ca\n0.510414 0.537923 0.650527 Ca\n0.510414 0.537923 0.849473 Ca\n0.991234 0.039816 0.250000 Ca\n0.990165 0.037930 0.050953 Ca\n0.989668 0.037840 0.650361 Ca\n0.990165 0.037930 0.449047 Ca\n0.989668 0.037840 0.849639 Ca\n0.008344 0.963985 0.150448 Pr\n0.008344 0.963985 0.349552 Pr\n0.007253 0.965394 0.550504 Pr\n0.006618 0.964365 0.750000 Pr\n0.007253 0.965394 0.949496 Pr\n0.493450 0.464916 0.551019 Pr\n0.493935 0.464402 0.750000 Pr\n0.493450 0.464916 0.948981 Pr\n0.508284 0.535302 0.051268 Pr\n0.508153 0.535895 0.250000 Pr\n0.508284 0.535302 0.448732 Pr\n0.500296 0.001193 0.100507 Mn\n0.500038 0.000486 0.000905 Mn\n0.500475 0.001434 0.299729 Mn\n0.500502 0.999151 0.601904 Mn\n0.500502 0.999151 0.898096 Mn\n0.500475 0.001434 0.200271 Mn\n0.500296 0.001193 0.399493 Mn\n0.500038 0.000486 0.499095 Mn\n0.500549 0.998960 0.698638 Mn\n0.500549 0.998960 0.801362 Mn\n0.000826 0.497965 0.100650 Mn\n0.999937 0.499188 0.000821 Mn\n0.000242 0.498684 0.200129 Mn\n0.000242 0.498684 0.299871 Mn\n0.000826 0.497965 0.399350 Mn\n0.999937 0.499188 0.499179 Mn\n0.999038 0.499712 0.601903 Mn\n0.999900 0.498925 0.698636 Mn\n0.999900 0.498925 0.801364 Mn\n0.999038 0.499712 0.898097 Mn\n0.071254 0.482062 0.050338 O\n0.071421 0.484153 0.250000 O\n0.071254 0.482062 0.449662 O\n0.079631 0.478197 0.650214 O\n0.079631 0.478197 0.849786 O\n0.219481 0.218925 0.192543 O\n0.221817 0.221263 0.591789 O\n0.219395 0.217987 0.392091 O\n0.222711 0.221305 0.791662 O\n0.224178 0.223158 0.991593 O\n0.219395 0.217987 0.107909 O\n0.219481 0.218925 0.307457 O\n0.224178 0.223158 0.508407 O\n0.222711 0.221305 0.708338 O\n0.221817 0.221263 0.908211 O\n0.283062 0.716955 0.192008 O\n0.284124 0.715644 0.108362 O\n0.283062 0.716955 0.307992 O\n0.284124 0.715644 0.391638 O\n0.276783 0.722265 0.591819 O\n0.280035 0.719446 0.507776 O\n0.277849 0.721178 0.708331 O\n0.277849 0.721178 0.791669 O\n0.276783 0.722265 0.908181 O\n0.280035 0.719446 0.992224 O\n0.422775 0.987076 0.050334 O\n0.423555 0.986429 0.250000 O\n0.420399 0.978243 0.650219 O\n0.422775 0.987076 0.449666 O\n0.420399 0.978243 0.849781 O\n0.571609 0.015672 0.150325 O\n0.571609 0.015672 0.349675 O\n0.569012 0.007660 0.550105 O\n0.568079 0.007941 0.750000 O\n0.569012 0.007660 0.949895 O\n0.720243 0.280048 0.092635 O\n0.716215 0.283984 0.007114 O\n0.719224 0.281473 0.292293 O\n0.719224 0.281473 0.207707 O\n0.716215 0.283984 0.492886 O\n0.713517 0.286319 0.607364 O\n0.720243 0.280048 0.407365 O\n0.715026 0.284784 0.692780 O\n0.713517 0.286319 0.892636 O\n0.715026 0.284784 0.807220 O\n0.783198 0.782475 0.092099 O\n0.780340 0.781373 0.491715 O\n0.785419 0.784799 0.692768 O\n0.783293 0.783392 0.291740 O\n0.783293 0.783392 0.208260 O\n0.785487 0.785982 0.892604 O\n0.780340 0.781373 0.008285 O\n0.785487 0.785982 0.607396 O\n0.783198 0.782475 0.407901 O\n0.785419 0.784799 0.807232 O\n0.923660 0.513561 0.150320 O\n0.932041 0.510130 0.550119 O\n0.932389 0.508046 0.750000 O\n0.923660 0.513561 0.349680 O\n0.932041 0.510130 0.949881 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Ca",
"Pr",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Pr",
"density": 5.753265325394614,
"density_atomic": 0.08728492261119399,
"volume": 1145.6732389561098,
"volume_molar": 6.899405509958808,
"formula_full": "Ca9 Pr11 Mn20 O60",
"formula_reduced": "Ca9Pr11Mn20O60",
"formula_anonymous": "A9B11C20D60",
"energy": -826.7738318300001,
"energy_per_atom": -8.267738318300001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -752.19383183,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 71.0013249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.468000Z",
"spacegroup": 6
},
{
"id": "mp-1207759",
"created_at": "2022-09-04T14:40:57.604414Z",
"structure_string": "Y4 Fe34 C6\n1.0\n0.000000 0.000000 -8.341472\n-4.323816 -7.489069 0.000000\n-4.323816 7.489069 0.000000\nY Fe C\n4 34 6\ndirect\n0.750000 0.666667 0.333333 Y\n0.250000 0.333333 0.666667 Y\n0.750000 0.000000 0.000000 Y\n0.250000 0.000000 0.000000 Y\n0.750000 0.621559 0.673770 Fe\n0.250000 0.378441 0.326230 Fe\n0.750000 0.052211 0.378441 Fe\n0.250000 0.947789 0.326230 Fe\n0.250000 0.947789 0.621559 Fe\n0.750000 0.052211 0.673770 Fe\n0.750000 0.326230 0.947789 Fe\n0.250000 0.673770 0.621559 Fe\n0.250000 0.673770 0.052211 Fe\n0.750000 0.326230 0.378441 Fe\n0.250000 0.378441 0.052211 Fe\n0.750000 0.621559 0.947789 Fe\n0.392189 0.666667 0.333333 Fe\n0.607811 0.333333 0.666667 Fe\n0.892189 0.333333 0.666667 Fe\n0.107811 0.666667 0.333333 Fe\n0.979866 0.831676 0.168324 Fe\n0.020134 0.168324 0.831676 Fe\n0.979866 0.336647 0.168324 Fe\n0.479866 0.168324 0.831676 Fe\n0.020134 0.663353 0.831676 Fe\n0.520134 0.831676 0.168324 Fe\n0.979866 0.831676 0.663353 Fe\n0.479866 0.663353 0.831676 Fe\n0.020134 0.168324 0.336647 Fe\n0.520134 0.336647 0.168324 Fe\n0.479866 0.168324 0.336647 Fe\n0.520134 0.831676 0.663353 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.750000 0.834326 0.165674 C\n0.250000 0.165674 0.834326 C\n0.750000 0.331349 0.165674 C\n0.250000 0.668651 0.834326 C\n0.750000 0.834326 0.668651 C\n0.250000 0.165674 0.331349 C\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Y",
"Fe",
"C"
],
"chemical_system": "C-Fe-Y",
"density": 7.151037310966817,
"density_atomic": 0.08144884840914184,
"volume": 540.216354919776,
"volume_molar": 7.393770295865931,
"formula_full": "Y4 Fe34 C6",
"formula_reduced": "Y2Fe17C3",
"formula_anonymous": "A2B3C17",
"energy": -372.62420064,
"energy_per_atom": -8.468731832727274,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.62420064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.5639136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.001000Z",
"spacegroup": 194
},
{
"id": "mp-1213192",
"created_at": "2022-09-04T14:41:00.001956Z",
"structure_string": "Dy4 Fe34 C6\n1.0\n4.324044 -7.489464 0.000000\n4.324044 7.489464 0.000000\n0.000000 0.000000 8.347796\nDy Fe C\n4 34 6\ndirect\n0.333333 0.666667 0.250000 Dy\n0.666667 0.333333 0.750000 Dy\n0.000000 0.000000 0.250000 Dy\n0.000000 0.000000 0.750000 Dy\n0.378378 0.052266 0.250000 Fe\n0.621622 0.947734 0.750000 Fe\n0.947734 0.326112 0.250000 Fe\n0.052266 0.378378 0.750000 Fe\n0.052266 0.673888 0.750000 Fe\n0.947734 0.621622 0.250000 Fe\n0.673888 0.621622 0.250000 Fe\n0.326112 0.947734 0.750000 Fe\n0.326112 0.378378 0.750000 Fe\n0.673888 0.052266 0.250000 Fe\n0.621622 0.673888 0.750000 Fe\n0.378378 0.326112 0.250000 Fe\n0.333333 0.666667 0.607652 Fe\n0.666667 0.333333 0.392348 Fe\n0.666667 0.333333 0.107652 Fe\n0.333333 0.666667 0.892348 Fe\n0.168323 0.336646 0.019749 Fe\n0.831677 0.663354 0.980251 Fe\n0.663354 0.831677 0.019749 Fe\n0.831677 0.663354 0.519749 Fe\n0.336646 0.168323 0.980251 Fe\n0.168323 0.336646 0.480251 Fe\n0.168323 0.831677 0.019749 Fe\n0.336646 0.168323 0.519749 Fe\n0.831677 0.168323 0.980251 Fe\n0.663354 0.831677 0.480251 Fe\n0.831677 0.168323 0.519749 Fe\n0.168323 0.831677 0.480251 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.165659 0.331318 0.250000 C\n0.834341 0.668682 0.750000 C\n0.668682 0.834341 0.250000 C\n0.331318 0.165659 0.750000 C\n0.165659 0.834341 0.250000 C\n0.834341 0.165659 0.750000 C\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Dy",
"Fe",
"C"
],
"chemical_system": "C-Dy-Fe",
"density": 8.048952254989933,
"density_atomic": 0.08137856198476266,
"volume": 540.6829381949335,
"volume_molar": 7.400156273500614,
"formula_full": "Dy4 Fe34 C6",
"formula_reduced": "Dy2Fe17C3",
"formula_anonymous": "A2B3C17",
"energy": -365.32795016,
"energy_per_atom": -8.302907958181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.32795016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.5553886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.700000Z",
"spacegroup": 194
},
{
"id": "mp-1196384",
"created_at": "2022-09-04T14:40:12.258132Z",
"structure_string": "K4 Al4 S8 O80\n1.0\n11.360629 0.000000 0.000000\n0.000000 11.360629 0.000000\n0.000000 0.000000 11.360629\nK Al S O\n4 4 8 80\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.300552 0.699448 0.199448 S\n0.699448 0.199448 0.300552 S\n0.199448 0.300552 0.699448 S\n0.800552 0.800552 0.800552 S\n0.699448 0.300552 0.800552 S\n0.300552 0.800552 0.699448 S\n0.800552 0.699448 0.300552 S\n0.199448 0.199448 0.199448 S\n0.221966 0.778034 0.278034 O\n0.778034 0.278034 0.221966 O\n0.278034 0.221966 0.778034 O\n0.721966 0.721966 0.721966 O\n0.778034 0.221966 0.721966 O\n0.221966 0.721966 0.778034 O\n0.721966 0.778034 0.221966 O\n0.278034 0.278034 0.278034 O\n0.252888 0.577647 0.200488 O\n0.747112 0.077647 0.299512 O\n0.247112 0.422353 0.700488 O\n0.752888 0.922353 0.799512 O\n0.200488 0.252888 0.577647 O\n0.299512 0.747112 0.077647 O\n0.700488 0.247112 0.422353 O\n0.799512 0.752888 0.922353 O\n0.577647 0.200488 0.252888 O\n0.077647 0.299512 0.747112 O\n0.422353 0.700488 0.247112 O\n0.922353 0.799512 0.752888 O\n0.747112 0.422353 0.799512 O\n0.252888 0.922353 0.700488 O\n0.752888 0.577647 0.299512 O\n0.247112 0.077647 0.200488 O\n0.799512 0.747112 0.422353 O\n0.700488 0.252888 0.922353 O\n0.299512 0.752888 0.577647 O\n0.200488 0.247112 0.077647 O\n0.422353 0.799512 0.747112 O\n0.922353 0.700488 0.252888 O\n0.577647 0.299512 0.752888 O\n0.077647 0.200488 0.247112 O\n0.151826 0.715922 0.451613 O\n0.848174 0.215922 0.048387 O\n0.348174 0.284078 0.951613 O\n0.651826 0.784078 0.548387 O\n0.451613 0.151826 0.715922 O\n0.048387 0.848174 0.215922 O\n0.951613 0.348174 0.284078 O\n0.548387 0.651826 0.784078 O\n0.715922 0.451613 0.151826 O\n0.215922 0.048387 0.848174 O\n0.284078 0.951613 0.348174 O\n0.784078 0.548387 0.651826 O\n0.848174 0.284078 0.548387 O\n0.151826 0.784078 0.951613 O\n0.651826 0.715922 0.048387 O\n0.348174 0.215922 0.451613 O\n0.548387 0.848174 0.284078 O\n0.951613 0.151826 0.784078 O\n0.048387 0.651826 0.715922 O\n0.451613 0.348174 0.215922 O\n0.284078 0.548387 0.848174 O\n0.784078 0.951613 0.151826 O\n0.715922 0.048387 0.651826 O\n0.215922 0.451613 0.348174 O\n0.162525 0.513707 0.978853 O\n0.837475 0.013707 0.521147 O\n0.337475 0.486293 0.478853 O\n0.662525 0.986293 0.021147 O\n0.978853 0.162525 0.513707 O\n0.521147 0.837475 0.013707 O\n0.478853 0.337475 0.486293 O\n0.021147 0.662525 0.986293 O\n0.513707 0.978853 0.162525 O\n0.013707 0.521147 0.837475 O\n0.486293 0.478853 0.337475 O\n0.986293 0.021147 0.662525 O\n0.837475 0.486293 0.021147 O\n0.162525 0.986293 0.478853 O\n0.662525 0.513707 0.521147 O\n0.337475 0.013707 0.978853 O\n0.021147 0.837475 0.486293 O\n0.478853 0.162525 0.986293 O\n0.521147 0.662525 0.513707 O\n0.978853 0.337475 0.013707 O\n0.486293 0.021147 0.837475 O\n0.986293 0.478853 0.162525 O\n0.513707 0.521147 0.662525 O\n0.013707 0.978853 0.337475 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"K",
"Al",
"S",
"O"
],
"chemical_system": "Al-K-O-S",
"density": 2.0394138389832146,
"density_atomic": 0.065473280362354,
"volume": 1466.246986078894,
"volume_molar": 9.197860144888397,
"formula_full": "K4 Al4 S8 O80",
"formula_reduced": "KAl(SO10)2",
"formula_anonymous": "ABC2D20",
"energy": -466.01328721,
"energy_per_atom": -4.8543050751041665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -411.05328721,
"band_gap": 0.0558999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 70.4508587,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.326000Z",
"spacegroup": 205
},
{
"id": "mp-1212484",
"created_at": "2022-09-04T14:47:24.382768Z",
"structure_string": "Ho4 Fe34 C6\n1.0\n0.000000 0.000000 -8.326564\n-4.315178 -7.474107 0.000000\n-4.315178 7.474107 0.000000\nHo Fe C\n4 34 6\ndirect\n0.750000 0.000000 0.000000 Ho\n0.250000 0.000000 0.000000 Ho\n0.750000 0.666667 0.333333 Ho\n0.250000 0.333333 0.666667 Ho\n0.750000 0.621425 0.672874 Fe\n0.250000 0.378575 0.327126 Fe\n0.750000 0.051449 0.378575 Fe\n0.250000 0.948551 0.327126 Fe\n0.250000 0.948551 0.621425 Fe\n0.750000 0.051449 0.672874 Fe\n0.750000 0.327126 0.948551 Fe\n0.250000 0.672874 0.621425 Fe\n0.250000 0.672874 0.051449 Fe\n0.750000 0.327126 0.378575 Fe\n0.250000 0.378575 0.051449 Fe\n0.750000 0.621425 0.948551 Fe\n0.392521 0.666667 0.333333 Fe\n0.607479 0.333333 0.666667 Fe\n0.892521 0.333333 0.666667 Fe\n0.107479 0.666667 0.333333 Fe\n0.980445 0.831824 0.168176 Fe\n0.019555 0.168176 0.831824 Fe\n0.980445 0.336352 0.168176 Fe\n0.480445 0.168176 0.831824 Fe\n0.019555 0.663648 0.831824 Fe\n0.519555 0.831824 0.168176 Fe\n0.980445 0.831824 0.663648 Fe\n0.480445 0.663648 0.831824 Fe\n0.019555 0.168176 0.336352 Fe\n0.519555 0.336352 0.168176 Fe\n0.480445 0.168176 0.336352 Fe\n0.519555 0.831824 0.663648 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.750000 0.834114 0.165886 C\n0.250000 0.165886 0.834114 C\n0.750000 0.331772 0.165886 C\n0.250000 0.668228 0.834114 C\n0.750000 0.834114 0.668228 C\n0.250000 0.165886 0.331772 C\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ho",
"Fe",
"C"
],
"chemical_system": "C-Fe-Ho",
"density": 8.132725485870928,
"density_atomic": 0.08192167631084574,
"volume": 537.0983844745224,
"volume_molar": 7.351095621077665,
"formula_full": "Ho4 Fe34 C6",
"formula_reduced": "Ho2Fe17C3",
"formula_anonymous": "A2B3C17",
"energy": -365.38185526,
"energy_per_atom": -8.30413307409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.38185526,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.2553902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.355000Z",
"spacegroup": 194
},
{
"id": "mp-758947",
"created_at": "2022-09-04T14:48:18.499189Z",
"structure_string": "Li14 Mn14 P12 O48 F6\n1.0\n6.801944 -11.781312 0.000000\n6.801944 11.781312 0.000000\n0.000000 0.000000 6.512172\nLi Mn P O F\n14 14 12 48 6\ndirect\n0.130829 0.707395 0.997923 Li\n0.126856 0.709957 0.524293 Li\n0.423434 0.130829 0.497923 Li\n0.416898 0.126856 0.024293 Li\n0.709957 0.583102 0.024293 Li\n0.707395 0.576566 0.497923 Li\n0.000000 0.000000 0.998457 Li\n0.000000 0.000000 0.498457 Li\n0.292605 0.423434 0.997923 Li\n0.290043 0.416898 0.524293 Li\n0.583102 0.873144 0.524293 Li\n0.576566 0.869171 0.997923 Li\n0.873144 0.290043 0.024293 Li\n0.869171 0.292605 0.497923 Li\n0.255804 0.189870 0.255599 Mn\n0.189870 0.934066 0.755599 Mn\n0.500413 0.394306 0.755780 Mn\n0.106107 0.500413 0.255780 Mn\n0.065934 0.255804 0.755599 Mn\n0.394306 0.893893 0.255780 Mn\n0.333333 0.666667 0.496051 Mn\n0.666667 0.333333 0.996051 Mn\n0.605694 0.106107 0.755780 Mn\n0.934066 0.744196 0.255599 Mn\n0.893893 0.499587 0.755780 Mn\n0.499587 0.605694 0.255780 Mn\n0.810130 0.065934 0.255599 Mn\n0.744196 0.810130 0.755599 Mn\n0.250624 0.185704 0.754918 P\n0.185704 0.935080 0.254918 P\n0.488484 0.369313 0.261274 P\n0.119171 0.488484 0.761274 P\n0.369313 0.880829 0.761274 P\n0.064920 0.250624 0.254918 P\n0.935080 0.749376 0.754918 P\n0.630687 0.119171 0.261274 P\n0.880829 0.511516 0.261274 P\n0.511516 0.630687 0.761274 P\n0.814296 0.064920 0.754918 P\n0.749376 0.814296 0.254918 P\n0.119009 0.133176 0.755266 O\n0.133176 0.014167 0.255266 O\n0.000731 0.681520 0.750924 O\n0.376511 0.374635 0.244615 O\n0.283749 0.140953 0.564222 O\n0.140953 0.857204 0.064222 O\n0.284481 0.143783 0.948868 O\n0.143783 0.859301 0.448868 O\n0.319211 0.000731 0.250924 O\n0.001876 0.376511 0.744615 O\n0.553956 0.438520 0.452347 O\n0.115436 0.553956 0.952347 O\n0.459156 0.244990 0.267557 O\n0.139732 0.564962 0.565424 O\n0.564962 0.425230 0.065424 O\n0.681520 0.680789 0.250924 O\n0.244990 0.785834 0.767557 O\n0.374635 0.998124 0.744615 O\n0.985833 0.119009 0.255266 O\n0.214166 0.459156 0.767557 O\n0.140699 0.284481 0.448868 O\n0.438520 0.884564 0.952347 O\n0.142796 0.283749 0.064222 O\n0.574770 0.139732 0.065424 O\n0.425230 0.860268 0.565424 O\n0.857204 0.716251 0.564222 O\n0.561480 0.115436 0.452347 O\n0.859301 0.715519 0.948868 O\n0.785834 0.540844 0.267557 O\n0.014167 0.880991 0.755266 O\n0.625365 0.001876 0.244615 O\n0.755010 0.214166 0.267557 O\n0.318480 0.319211 0.750924 O\n0.435038 0.574770 0.565424 O\n0.860268 0.435038 0.065424 O\n0.540844 0.755010 0.767557 O\n0.884564 0.446044 0.452347 O\n0.446044 0.561480 0.952347 O\n0.998124 0.623489 0.244615 O\n0.680789 0.999269 0.750924 O\n0.856217 0.140699 0.948868 O\n0.715519 0.856217 0.448868 O\n0.859047 0.142796 0.564222 O\n0.716251 0.859047 0.064222 O\n0.623489 0.625365 0.744615 O\n0.999269 0.318480 0.250924 O\n0.866824 0.985833 0.755266 O\n0.880991 0.866824 0.255266 O\n0.250009 0.726946 0.282791 F\n0.523063 0.250009 0.782791 F\n0.726946 0.476937 0.782791 F\n0.273054 0.523063 0.282791 F\n0.476937 0.749991 0.282791 F\n0.749991 0.273054 0.782791 F\n",
"nsites": 94,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P",
"density": 3.3728175019351445,
"density_atomic": 0.09006276702600674,
"volume": 1043.7165446277743,
"volume_molar": 6.686604197116254,
"formula_full": "Li14 Mn14 P12 O48 F6",
"formula_reduced": "Li7Mn7P6(O8F)3",
"formula_anonymous": "A3B6C7D7E24",
"energy": -714.54847397,
"energy_per_atom": -7.60157951031915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -655.44847397,
"band_gap": 1.6920999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.1658989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.523000Z",
"spacegroup": 173
},
{
"id": "mp-758877",
"created_at": "2022-09-04T14:45:35.820789Z",
"structure_string": "Li14 Mn14 P12 O48 F6\n1.0\n6.868379 -11.896381 0.000000\n6.868379 11.896381 0.000000\n0.000000 0.000000 6.522979\nLi Mn P O F\n14 14 12 48 6\ndirect\n0.181770 0.258397 0.744402 Li\n0.923373 0.181770 0.244402 Li\n0.374395 0.500624 0.242900 Li\n0.500624 0.126229 0.742900 Li\n0.258397 0.076627 0.244402 Li\n0.873771 0.374395 0.742900 Li\n0.666667 0.333333 0.570851 Li\n0.333333 0.666667 0.070851 Li\n0.126229 0.625605 0.242900 Li\n0.741603 0.923373 0.744402 Li\n0.499376 0.873771 0.242900 Li\n0.625605 0.499376 0.742900 Li\n0.076627 0.818230 0.744402 Li\n0.818230 0.741603 0.244402 Li\n0.702881 0.126217 0.990347 Mn\n0.702158 0.118652 0.487627 Mn\n0.126217 0.423336 0.490347 Mn\n0.118652 0.416494 0.987627 Mn\n0.583506 0.702158 0.987627 Mn\n0.576664 0.702881 0.490347 Mn\n0.000000 0.000000 0.993245 Mn\n0.000000 0.000000 0.493245 Mn\n0.423336 0.297119 0.990347 Mn\n0.416494 0.297842 0.487627 Mn\n0.881348 0.583506 0.487627 Mn\n0.873783 0.576664 0.990347 Mn\n0.297842 0.881348 0.987627 Mn\n0.297119 0.873783 0.490347 Mn\n0.182505 0.244554 0.241450 P\n0.937951 0.182505 0.741450 P\n0.367322 0.484825 0.739993 P\n0.484825 0.117503 0.239993 P\n0.882497 0.367322 0.239993 P\n0.244554 0.062049 0.741450 P\n0.755446 0.937951 0.241450 P\n0.117503 0.632678 0.739993 P\n0.515175 0.882497 0.739993 P\n0.632678 0.515175 0.239993 P\n0.062049 0.817495 0.241450 P\n0.817495 0.755446 0.741450 P\n0.125820 0.112508 0.242516 O\n0.013312 0.125820 0.742516 O\n0.691617 0.007043 0.239463 O\n0.365175 0.368659 0.747931 O\n0.146048 0.280626 0.436864 O\n0.865422 0.146048 0.936864 O\n0.144517 0.278890 0.045297 O\n0.865627 0.144517 0.545297 O\n0.007043 0.315426 0.739463 O\n0.368659 0.003484 0.247931 O\n0.428090 0.545459 0.540466 O\n0.545459 0.117369 0.040466 O\n0.243577 0.458430 0.737657 O\n0.554025 0.130360 0.436938 O\n0.423665 0.554025 0.936938 O\n0.684574 0.691617 0.739463 O\n0.785147 0.243577 0.237657 O\n0.996516 0.365175 0.247931 O\n0.112508 0.986688 0.742516 O\n0.458430 0.214853 0.237657 O\n0.278890 0.134373 0.545297 O\n0.882631 0.428090 0.040466 O\n0.280626 0.134578 0.936864 O\n0.130360 0.576335 0.936938 O\n0.869640 0.423665 0.436938 O\n0.719374 0.865422 0.436864 O\n0.117369 0.571910 0.540466 O\n0.721110 0.865627 0.045297 O\n0.541570 0.785147 0.737657 O\n0.887492 0.013312 0.242516 O\n0.003484 0.634825 0.747931 O\n0.214853 0.756423 0.737657 O\n0.315426 0.308383 0.239463 O\n0.576335 0.445975 0.436938 O\n0.445975 0.869640 0.936938 O\n0.756423 0.541570 0.237657 O\n0.454541 0.882631 0.540466 O\n0.571910 0.454541 0.040466 O\n0.631341 0.996516 0.747931 O\n0.992957 0.684574 0.239463 O\n0.134373 0.855483 0.045297 O\n0.855483 0.721110 0.545297 O\n0.134578 0.853952 0.436864 O\n0.853952 0.719374 0.936864 O\n0.634825 0.631341 0.247931 O\n0.308383 0.992957 0.739463 O\n0.986688 0.874180 0.242516 O\n0.874180 0.887492 0.742516 O\n0.725546 0.243994 0.724896 F\n0.243994 0.518448 0.224896 F\n0.481552 0.725546 0.224896 F\n0.518448 0.274454 0.724896 F\n0.756006 0.481552 0.724896 F\n0.274454 0.756006 0.224896 F\n",
"nsites": 94,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P",
"density": 3.302404886257636,
"density_atomic": 0.08818257190788464,
"volume": 1065.970270159417,
"volume_molar": 6.829173417952379,
"formula_full": "Li14 Mn14 P12 O48 F6",
"formula_reduced": "Li7Mn7P6(O8F)3",
"formula_anonymous": "A3B6C7D7E24",
"energy": -718.54375298,
"energy_per_atom": -7.644082478510638,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -659.44375298,
"band_gap": 1.2070000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.126632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.725000Z",
"spacegroup": 173
},
{
"id": "mp-1212962",
"created_at": "2022-09-04T14:41:07.192757Z",
"structure_string": "Er4 Fe34 C6\n1.0\n0.000000 0.000000 -8.354005\n-4.301690 -7.450746 0.000000\n-4.301690 7.450746 0.000000\nEr Fe C\n4 34 6\ndirect\n0.750000 0.666667 0.333333 Er\n0.250000 0.333333 0.666667 Er\n0.750000 0.000000 0.000000 Er\n0.250000 0.000000 0.000000 Er\n0.750000 0.621431 0.673822 Fe\n0.250000 0.378569 0.326178 Fe\n0.750000 0.052391 0.378569 Fe\n0.250000 0.947609 0.326178 Fe\n0.250000 0.947609 0.621431 Fe\n0.750000 0.052391 0.673822 Fe\n0.750000 0.326178 0.947609 Fe\n0.250000 0.673822 0.621431 Fe\n0.250000 0.673822 0.052391 Fe\n0.750000 0.326178 0.378569 Fe\n0.250000 0.378569 0.052391 Fe\n0.750000 0.621431 0.947609 Fe\n0.393014 0.666667 0.333333 Fe\n0.606986 0.333333 0.666667 Fe\n0.893014 0.333333 0.666667 Fe\n0.106986 0.666667 0.333333 Fe\n0.979861 0.831837 0.168163 Fe\n0.020139 0.168163 0.831837 Fe\n0.979861 0.336326 0.168163 Fe\n0.479861 0.168163 0.831837 Fe\n0.020139 0.663674 0.831837 Fe\n0.520139 0.831837 0.168163 Fe\n0.979861 0.831837 0.663674 Fe\n0.479861 0.663674 0.831837 Fe\n0.020139 0.168163 0.336326 Fe\n0.520139 0.336326 0.168163 Fe\n0.479861 0.168163 0.336326 Fe\n0.520139 0.831837 0.663674 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.750000 0.834542 0.165458 C\n0.250000 0.165458 0.834542 C\n0.750000 0.330917 0.165458 C\n0.250000 0.669083 0.834542 C\n0.750000 0.834542 0.669083 C\n0.250000 0.165458 0.330917 C\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Er",
"Fe",
"C"
],
"chemical_system": "C-Er-Fe",
"density": 8.185806901812933,
"density_atomic": 0.08216542042033752,
"volume": 535.5050795688396,
"volume_molar": 7.329288561042166,
"formula_full": "Er4 Fe34 C6",
"formula_reduced": "Er2Fe17C3",
"formula_anonymous": "A2B3C17",
"energy": -365.45262725999993,
"energy_per_atom": -8.305741528636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.45262725999993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.1264091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.306000Z",
"spacegroup": 194
},
{
"id": "mp-581085",
"created_at": "2022-09-04T14:41:14.662738Z",
"structure_string": "Na14 Sr4 Fe14 F64\n1.0\n0.000000 5.505590 22.773330\n5.282687 0.000000 22.773330\n5.282687 5.505590 0.000000\nNa Sr Fe F\n14 4 14 64\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Na\n0.745666 0.745666 0.254334 Na\n0.254334 0.254334 0.745666 Na\n0.504334 0.504334 0.995666 Na\n0.995666 0.995666 0.504334 Na\n0.062689 0.554596 0.440108 Na\n0.942607 0.440108 0.554596 Na\n0.440108 0.942607 0.062689 Na\n0.554596 0.062689 0.942607 Na\n0.187311 0.695404 0.809892 Na\n0.307393 0.809892 0.695404 Na\n0.809892 0.307393 0.187311 Na\n0.695404 0.187311 0.307393 Na\n0.867833 0.867833 0.132167 Sr\n0.132167 0.132167 0.867833 Sr\n0.382167 0.382167 0.117833 Sr\n0.117833 0.117833 0.382167 Sr\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Fe\n0.625000 0.625000 0.125000 Fe\n0.625000 0.125000 0.625000 Fe\n0.125000 0.625000 0.625000 Fe\n0.625000 0.625000 0.625000 Fe\n0.192919 0.692579 0.279566 Fe\n0.834936 0.279566 0.692579 Fe\n0.279566 0.834936 0.192919 Fe\n0.692579 0.192919 0.834936 Fe\n0.057081 0.557421 0.970434 Fe\n0.415064 0.970434 0.557421 Fe\n0.970434 0.415064 0.057081 Fe\n0.557421 0.057081 0.415064 Fe\n0.245341 0.695194 0.059206 F\n0.000259 0.059206 0.695194 F\n0.059206 0.000259 0.245341 F\n0.695194 0.245341 0.000259 F\n0.004659 0.554806 0.190794 F\n0.249741 0.190794 0.554806 F\n0.190794 0.249741 0.004659 F\n0.554806 0.004659 0.249741 F\n0.024901 0.150404 0.734682 F\n0.090014 0.734682 0.150404 F\n0.734682 0.090014 0.024901 F\n0.150404 0.024901 0.090014 F\n0.225099 0.099596 0.515318 F\n0.159986 0.515318 0.099596 F\n0.515318 0.159986 0.225099 F\n0.099596 0.225099 0.159986 F\n0.141413 0.586038 0.390566 F\n0.881983 0.390566 0.586038 F\n0.390566 0.881983 0.141413 F\n0.586038 0.141413 0.881983 F\n0.108587 0.663962 0.859434 F\n0.368017 0.859434 0.663962 F\n0.859434 0.368017 0.108587 F\n0.663962 0.108587 0.368017 F\n0.840600 0.807314 0.984066 F\n0.368021 0.984066 0.807314 F\n0.984066 0.368021 0.840600 F\n0.807314 0.840600 0.368021 F\n0.409400 0.442686 0.265934 F\n0.881979 0.265934 0.442686 F\n0.265934 0.881979 0.409400 F\n0.442686 0.409400 0.881979 F\n0.519884 0.647086 0.126068 F\n0.706961 0.126068 0.647086 F\n0.126068 0.706961 0.519884 F\n0.647086 0.519884 0.706961 F\n0.730116 0.602914 0.123932 F\n0.543039 0.123932 0.602914 F\n0.123932 0.543039 0.730116 F\n0.602914 0.730116 0.543039 F\n0.312355 0.267594 0.485112 F\n0.934938 0.485112 0.267594 F\n0.485112 0.934938 0.312355 F\n0.267594 0.312355 0.934938 F\n0.937645 0.982406 0.764888 F\n0.315062 0.764888 0.982406 F\n0.764888 0.315062 0.937645 F\n0.982406 0.937645 0.315062 F\n0.418851 0.640444 0.323887 F\n0.616818 0.323887 0.640444 F\n0.323887 0.616818 0.418851 F\n0.640444 0.418851 0.616818 F\n0.831149 0.609556 0.926113 F\n0.633182 0.926113 0.609556 F\n0.926113 0.633182 0.831149 F\n0.609556 0.831149 0.633182 F\n0.616900 0.616900 0.383100 F\n0.383100 0.383100 0.616900 F\n0.633100 0.633100 0.866900 F\n0.866900 0.866900 0.633100 F\n0.681286 0.318714 0.318714 F\n0.318714 0.681286 0.681286 F\n0.568714 0.931286 0.931286 F\n0.931286 0.568714 0.568714 F\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Fe",
"F"
],
"chemical_system": "F-Fe-Na-Sr",
"density": 3.3469989899188506,
"density_atomic": 0.07246961466447088,
"volume": 1324.6931206199056,
"volume_molar": 8.309883787684093,
"formula_full": "Na14 Sr4 Fe14 F64",
"formula_reduced": "Na7Sr2Fe7F32",
"formula_anonymous": "A2B7C7D32",
"energy": -551.07407961,
"energy_per_atom": -5.7403549959375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -489.92207961,
"band_gap": 3.196,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.1039822,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.097000Z",
"spacegroup": 70
}
]
}