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=12092",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=12090",
"results": [
{
"id": "mp-1250723",
"created_at": "2022-09-04T14:46:25.491200Z",
"structure_string": "Al4 Fe12 Si12 O48\n1.0\n-5.757236 5.757236 5.757236\n5.757236 -5.757236 5.757236\n5.757236 5.757236 -5.757236\nAl Fe Si O\n4 12 12 48\ndirect\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.250000 0.863442 0.613442 Fe\n0.750000 0.636558 0.886558 Fe\n0.636558 0.886558 0.750000 Fe\n0.863442 0.613442 0.250000 Fe\n0.613442 0.250000 0.863442 Fe\n0.886558 0.750000 0.636558 Fe\n0.750000 0.136558 0.386558 Fe\n0.250000 0.363442 0.113442 Fe\n0.363442 0.113442 0.250000 Fe\n0.136558 0.386558 0.750000 Fe\n0.386558 0.750000 0.136558 Fe\n0.113442 0.250000 0.363442 Fe\n0.124716 0.874716 0.250000 Si\n0.250000 0.124716 0.874716 Si\n0.750000 0.375284 0.625284 Si\n0.624716 0.374716 0.250000 Si\n0.625284 0.750000 0.375284 Si\n0.375284 0.625284 0.750000 Si\n0.125284 0.750000 0.875284 Si\n0.750000 0.875284 0.125284 Si\n0.874716 0.250000 0.124716 Si\n0.374716 0.250000 0.624716 Si\n0.250000 0.624716 0.374716 Si\n0.875284 0.125284 0.750000 Si\n0.478964 0.377505 0.295745 O\n0.316781 0.898541 0.021036 O\n0.601459 0.918240 0.122495 O\n0.581760 0.183219 0.204255 O\n0.132693 0.034644 0.232525 O\n0.183219 0.204255 0.581760 O\n0.197880 0.465356 0.598049 O\n0.204255 0.581760 0.183219 O\n0.367307 0.599831 0.901951 O\n0.900169 0.267475 0.302120 O\n0.267475 0.302120 0.900169 O\n0.232524 0.132693 0.034644 O\n0.465356 0.598049 0.197880 O\n0.901951 0.367307 0.599831 O\n0.034644 0.232524 0.132693 O\n0.598049 0.197880 0.465356 O\n0.599831 0.901951 0.367307 O\n0.021036 0.316781 0.898541 O\n0.918240 0.122495 0.601459 O\n0.632693 0.400169 0.098049 O\n0.122495 0.601459 0.918240 O\n0.295745 0.478964 0.377505 O\n0.898541 0.021036 0.316781 O\n0.302120 0.900169 0.267475 O\n0.521036 0.622495 0.704255 O\n0.683219 0.101459 0.978964 O\n0.398541 0.081760 0.877505 O\n0.418240 0.816781 0.795745 O\n0.867307 0.965356 0.767475 O\n0.816781 0.795745 0.418240 O\n0.802120 0.534644 0.401951 O\n0.795745 0.418240 0.816781 O\n0.697880 0.099831 0.732525 O\n0.101459 0.978964 0.683219 O\n0.704255 0.521036 0.622495 O\n0.622495 0.704255 0.521036 O\n0.877505 0.398541 0.081760 O\n0.081760 0.877505 0.398541 O\n0.978964 0.683219 0.101459 O\n0.400169 0.098049 0.632693 O\n0.401951 0.802120 0.534644 O\n0.965356 0.767475 0.867307 O\n0.098049 0.632693 0.400169 O\n0.534644 0.401951 0.802120 O\n0.767475 0.867307 0.965356 O\n0.732524 0.697880 0.099831 O\n0.099831 0.732525 0.697880 O\n0.377505 0.295745 0.478964 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Fe-O-Si",
"density": 4.096490394207273,
"density_atomic": 0.09956610175837817,
"volume": 763.311997334523,
"volume_molar": 6.048384594401633,
"formula_full": "Al4 Fe12 Si12 O48",
"formula_reduced": "AlFe3(SiO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -603.85867609,
"energy_per_atom": -7.945508895921053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -543.81067609,
"band_gap": 1.9770000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0012653,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.090000Z",
"spacegroup": 206
},
{
"id": "mp-759395",
"created_at": "2022-09-04T14:48:22.072159Z",
"structure_string": "Fe12 O12 F12\n1.0\n3.097075 0.000000 0.000000\n0.000000 9.524449 0.000000\n0.000000 0.151773 14.227965\nFe O F\n12 12 12\ndirect\n0.000000 0.990579 0.991669 Fe\n0.000000 0.503445 0.995673 Fe\n0.500000 0.245952 0.808367 Fe\n0.500000 0.745227 0.844037 Fe\n0.000000 0.005251 0.657981 Fe\n0.000000 0.484375 0.661906 Fe\n0.500000 0.779628 0.500121 Fe\n0.500000 0.248939 0.511875 Fe\n0.000000 0.991236 0.329088 Fe\n0.000000 0.496818 0.323881 Fe\n0.500000 0.246606 0.186799 Fe\n0.500000 0.750383 0.188003 Fe\n0.500000 0.903022 0.934444 O\n0.000000 0.644892 0.902160 O\n0.000000 0.356530 0.771948 O\n0.500000 0.088278 0.733187 O\n0.500000 0.408484 0.599487 O\n0.500000 0.898678 0.606313 O\n0.000000 0.155921 0.561020 O\n0.000000 0.850793 0.431962 O\n0.500000 0.405457 0.267693 O\n0.500000 0.908305 0.266198 O\n0.000000 0.151723 0.232065 O\n0.000000 0.649731 0.229959 O\n0.500000 0.398369 0.941208 F\n0.000000 0.159644 0.903645 F\n0.000000 0.836523 0.773295 F\n0.500000 0.605410 0.731949 F\n0.000000 0.652145 0.564562 F\n0.000000 0.350825 0.431995 F\n0.500000 0.106798 0.396605 F\n0.500000 0.593666 0.398801 F\n0.000000 0.350900 0.096309 F\n0.000000 0.844938 0.099287 F\n0.500000 0.096450 0.061841 F\n0.500000 0.594077 0.064666 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.313069925969611,
"density_atomic": 0.08577646207274174,
"volume": 419.69555668396083,
"volume_molar": 7.020738107492697,
"formula_full": "Fe12 O12 F12",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -256.93287687,
"energy_per_atom": -7.1370243575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.07287687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.00144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:39.834000Z",
"spacegroup": 6
},
{
"id": "mp-1227632",
"created_at": "2022-09-04T14:46:14.346466Z",
"structure_string": "Ba2 Zn2 Fe12 O22\n1.0\n2.946805 5.106443 0.000000\n-2.946805 5.106443 0.000000\n0.000000 3.313280 14.583248\nBa Zn Fe O\n2 2 12 22\ndirect\n0.297359 0.297359 0.104860 Ba\n0.699463 0.699463 0.895578 Ba\n0.848121 0.848121 0.456441 Zn\n0.155225 0.155225 0.542188 Zn\n0.931896 0.931896 0.201157 Fe\n0.064719 0.064719 0.800806 Fe\n0.999252 0.999252 0.000789 Fe\n0.506559 0.506559 0.499018 Fe\n0.387779 0.892252 0.331348 Fe\n0.892252 0.387779 0.331348 Fe\n0.386249 0.386249 0.330669 Fe\n0.612332 0.106111 0.668269 Fe\n0.106111 0.612332 0.668269 Fe\n0.612351 0.612351 0.668490 Fe\n0.623259 0.623259 0.132008 Fe\n0.377155 0.377155 0.869127 Fe\n0.204118 0.204118 0.401100 O\n0.799234 0.799234 0.595917 O\n0.684558 0.684558 0.405466 O\n0.691829 0.227054 0.412129 O\n0.227054 0.691829 0.412129 O\n0.321003 0.321003 0.591308 O\n0.329832 0.778908 0.587438 O\n0.778908 0.329832 0.587438 O\n0.087472 0.087472 0.259100 O\n0.078921 0.567308 0.254863 O\n0.567308 0.078921 0.254863 O\n0.909937 0.909937 0.741038 O\n0.902095 0.426801 0.746189 O\n0.426801 0.902095 0.746189 O\n0.573741 0.573741 0.262978 O\n0.422828 0.422828 0.739112 O\n0.813017 0.813017 0.087626 O\n0.813015 0.284079 0.089274 O\n0.284079 0.813015 0.089274 O\n0.186073 0.186073 0.911385 O\n0.182808 0.715286 0.912394 O\n0.715286 0.182808 0.912394 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Zn",
"density": 5.4013351772375895,
"density_atomic": 0.08658236670829338,
"volume": 438.8884416618763,
"volume_molar": 6.955389404275967,
"formula_full": "Ba2 Zn2 Fe12 O22",
"formula_reduced": "BaZnFe6O11",
"formula_anonymous": "ABC6D11",
"energy": -285.70428227,
"energy_per_atom": -7.518533743947369,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.51828227,
"band_gap": 1.0812,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0014635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.538000Z",
"spacegroup": 8
},
{
"id": "mp-1041171",
"created_at": "2022-09-04T14:48:28.491020Z",
"structure_string": "Ca6 Fe12 O24\n1.0\n3.141677 -5.441544 0.000000\n3.141677 5.441544 0.000000\n0.000000 0.000000 15.450603\nCa Fe O\n6 12 24\ndirect\n0.333333 0.666667 0.043327 Ca\n0.666667 0.333333 0.379061 Ca\n0.666667 0.333333 0.002132 Ca\n0.000000 0.000000 0.711818 Ca\n0.333333 0.666667 0.285908 Ca\n0.666667 0.333333 0.627158 Ca\n0.830579 0.661159 0.169321 Fe\n0.830579 0.169421 0.169321 Fe\n0.165903 0.331807 0.499583 Fe\n0.338841 0.169421 0.169321 Fe\n0.000000 0.000000 0.333373 Fe\n0.165903 0.834097 0.499583 Fe\n0.494824 0.989648 0.830034 Fe\n0.668193 0.834097 0.499583 Fe\n0.010352 0.505176 0.830034 Fe\n0.333333 0.666667 0.661527 Fe\n0.494824 0.505176 0.830034 Fe\n0.000000 0.000000 0.952584 Fe\n0.514877 0.485123 0.102681 O\n0.666667 0.333333 0.237857 O\n0.970246 0.485123 0.102681 O\n0.514877 0.029754 0.102681 O\n0.139160 0.278320 0.245363 O\n0.857402 0.142598 0.424614 O\n0.721680 0.860840 0.245363 O\n0.000000 0.000000 0.079611 O\n0.285196 0.142598 0.424614 O\n0.000000 0.000000 0.568274 O\n0.139160 0.860840 0.245363 O\n0.857402 0.714804 0.424614 O\n0.477237 0.954475 0.577021 O\n0.192582 0.807418 0.753197 O\n0.045525 0.522763 0.577021 O\n0.333333 0.666667 0.432318 O\n0.333333 0.666667 0.897546 O\n0.614836 0.807418 0.753197 O\n0.477237 0.522763 0.577021 O\n0.192582 0.385164 0.753197 O\n0.833018 0.666036 0.903147 O\n0.666667 0.333333 0.772630 O\n0.333964 0.166982 0.903147 O\n0.833018 0.166982 0.903147 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O",
"density": 4.069335022109507,
"density_atomic": 0.07950422040328468,
"volume": 528.2738424067961,
"volume_molar": 7.574617711428056,
"formula_full": "Ca6 Fe12 O24",
"formula_reduced": "Ca(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -322.13113846,
"energy_per_atom": -7.669789010952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.57113846,
"band_gap": 1.6264999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 60.0016531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:46.535000Z",
"spacegroup": 156
},
{
"id": "mp-556656",
"created_at": "2022-09-04T14:40:28.309472Z",
"structure_string": "Mn12 B28 Cl4 O52\n1.0\n8.776410 0.000000 0.000000\n0.000000 8.778342 0.000000\n0.000000 0.000000 12.431005\nMn B Cl O\n12 28 4 52\ndirect\n0.480827 0.535782 0.499098 Mn\n0.761197 0.252299 0.219566 Mn\n0.980827 0.464218 0.499098 Mn\n0.738803 0.252299 0.719566 Mn\n0.982230 0.036138 0.503134 Mn\n0.261197 0.747701 0.219566 Mn\n0.519173 0.464218 0.999098 Mn\n0.019173 0.535782 0.999098 Mn\n0.517770 0.036138 0.003134 Mn\n0.238803 0.747701 0.719566 Mn\n0.482230 0.963862 0.503134 Mn\n0.017770 0.963862 0.003134 Mn\n0.753505 0.599144 0.668709 B\n0.002949 0.504711 0.248808 B\n0.458514 0.249184 0.351536 B\n0.257786 0.246837 0.496077 B\n0.002041 0.996606 0.250416 B\n0.502041 0.003394 0.250416 B\n0.904717 0.750043 0.819856 B\n0.246495 0.400856 0.168709 B\n0.246118 0.097880 0.169597 B\n0.041486 0.249184 0.851536 B\n0.595283 0.750043 0.319856 B\n0.541486 0.750816 0.851536 B\n0.253882 0.097880 0.669597 B\n0.757786 0.753163 0.496077 B\n0.753882 0.902120 0.669597 B\n0.746495 0.599144 0.168709 B\n0.997959 0.003394 0.750416 B\n0.253505 0.400856 0.668709 B\n0.958514 0.750816 0.351536 B\n0.502949 0.495289 0.248808 B\n0.242214 0.246837 0.996077 B\n0.997051 0.495289 0.748808 B\n0.497051 0.504711 0.748808 B\n0.404717 0.249957 0.819856 B\n0.095283 0.249957 0.319856 B\n0.746118 0.902120 0.169597 B\n0.742214 0.753163 0.996077 B\n0.497959 0.996606 0.750416 B\n0.773565 0.250154 0.510644 Cl\n0.226435 0.749846 0.010644 Cl\n0.273565 0.749846 0.510644 Cl\n0.726435 0.250154 0.010644 Cl\n0.615102 0.676806 0.934751 O\n0.470029 0.841702 0.274167 O\n0.970029 0.158298 0.274167 O\n0.815156 0.636957 0.064875 O\n0.884898 0.676806 0.434751 O\n0.643213 0.817774 0.422173 O\n0.660362 0.487888 0.726297 O\n0.532399 0.907712 0.851380 O\n0.041671 0.667410 0.277704 O\n0.529971 0.158298 0.774167 O\n0.179415 0.124338 0.062901 O\n0.384898 0.323194 0.434751 O\n0.593032 0.535195 0.153117 O\n0.835978 0.023822 0.724175 O\n0.406968 0.464805 0.653117 O\n0.906968 0.535195 0.653117 O\n0.820585 0.875662 0.562901 O\n0.356787 0.182226 0.922173 O\n0.045969 0.406108 0.339027 O\n0.339638 0.512112 0.226297 O\n0.454031 0.406108 0.839027 O\n0.664022 0.023822 0.224175 O\n0.029971 0.841702 0.774167 O\n0.115102 0.323194 0.934751 O\n0.315156 0.363043 0.064875 O\n0.467601 0.092288 0.351380 O\n0.967601 0.907712 0.351380 O\n0.954031 0.593892 0.839027 O\n0.184844 0.363043 0.564875 O\n0.272233 0.250038 0.735673 O\n0.592231 0.942876 0.659320 O\n0.684844 0.636957 0.564875 O\n0.679415 0.875662 0.062901 O\n0.092231 0.057124 0.659320 O\n0.545969 0.593892 0.339027 O\n0.335978 0.976178 0.724175 O\n0.093032 0.464805 0.153117 O\n0.458329 0.667410 0.777704 O\n0.839638 0.487888 0.226297 O\n0.541671 0.332590 0.277704 O\n0.727767 0.749962 0.235673 O\n0.407769 0.057124 0.159320 O\n0.958329 0.332590 0.777704 O\n0.160362 0.512112 0.726297 O\n0.227767 0.250038 0.235673 O\n0.320585 0.124338 0.562901 O\n0.032399 0.092288 0.851380 O\n0.164022 0.976178 0.224175 O\n0.772233 0.749962 0.735673 O\n0.907769 0.942876 0.159320 O\n0.143213 0.182226 0.422173 O\n0.856787 0.817774 0.922173 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Mn",
"B",
"Cl",
"O"
],
"chemical_system": "B-Cl-Mn-O",
"density": 3.3563069978013464,
"density_atomic": 0.10023873829528065,
"volume": 957.7135709470496,
"volume_molar": 6.007797845838937,
"formula_full": "Mn12 B28 Cl4 O52",
"formula_reduced": "Mn3B7ClO13",
"formula_anonymous": "AB3C7D13",
"energy": -817.6207676200002,
"energy_per_atom": -8.516882996041668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -759.42476762,
"band_gap": 4.2083,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 60.0017342,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.290000Z",
"spacegroup": 29
},
{
"id": "mp-759262",
"created_at": "2022-09-04T14:47:16.426113Z",
"structure_string": "Fe12 O12 F12\n1.0\n3.084174 0.000000 0.000000\n0.000000 9.481896 0.000000\n0.000000 0.227252 14.093231\nFe O F\n12 12 12\ndirect\n0.000000 0.990137 0.993662 Fe\n0.000000 0.503605 0.995106 Fe\n0.500000 0.251671 0.855944 Fe\n0.500000 0.746958 0.850779 Fe\n0.000000 0.990575 0.659210 Fe\n0.000000 0.498270 0.661627 Fe\n0.500000 0.743162 0.516608 Fe\n0.500000 0.286485 0.501719 Fe\n0.000000 0.008343 0.326826 Fe\n0.000000 0.484153 0.323426 Fe\n0.500000 0.246271 0.176271 Fe\n0.500000 0.746813 0.139319 Fe\n0.500000 0.402586 0.939350 O\n0.500000 0.905389 0.932973 O\n0.000000 0.150558 0.900749 O\n0.000000 0.650302 0.893481 O\n0.500000 0.407061 0.606580 O\n0.500000 0.904713 0.598120 O\n0.000000 0.646844 0.568264 O\n0.000000 0.351750 0.432452 O\n0.500000 0.398313 0.262406 O\n0.000000 0.152789 0.235975 O\n0.000000 0.854663 0.100087 O\n0.500000 0.591054 0.063613 O\n0.000000 0.352756 0.765845 F\n0.000000 0.849157 0.764692 F\n0.500000 0.095341 0.726324 F\n0.500000 0.595405 0.727140 F\n0.000000 0.155660 0.563959 F\n0.000000 0.848383 0.432852 F\n0.500000 0.090146 0.402454 F\n0.500000 0.602620 0.393874 F\n0.500000 0.900662 0.273336 F\n0.000000 0.655197 0.232549 F\n0.000000 0.336524 0.108938 F\n0.500000 0.105683 0.073484 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.392140668168629,
"density_atomic": 0.08734898666327987,
"volume": 412.13986990800237,
"volume_molar": 6.8943453038724405,
"formula_full": "Fe12 O12 F12",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -256.54625636,
"energy_per_atom": -7.126284898888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.68625636,
"band_gap": 0.0592999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0018688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.756000Z",
"spacegroup": 6
},
{
"id": "mp-759058",
"created_at": "2022-09-04T14:42:50.144942Z",
"structure_string": "Fe12 O12 F12\n1.0\n3.124038 0.000000 0.000000\n0.000000 9.443020 0.000000\n0.000000 0.003522 14.201079\nFe O F\n12 12 12\ndirect\n0.000000 0.993187 0.005008 Fe\n0.000000 0.980531 0.679009 Fe\n0.000000 0.998020 0.322551 Fe\n0.500000 0.766026 0.843958 Fe\n0.500000 0.754002 0.478419 Fe\n0.500000 0.777427 0.163902 Fe\n0.000000 0.487724 0.669837 Fe\n0.000000 0.475832 0.011701 Fe\n0.000000 0.506524 0.333324 Fe\n0.500000 0.276582 0.839185 Fe\n0.500000 0.259301 0.511173 Fe\n0.500000 0.226780 0.158496 Fe\n0.500000 0.895438 0.730899 O\n0.500000 0.910045 0.399449 O\n0.500000 0.900302 0.058988 O\n0.000000 0.852295 0.897153 O\n0.000000 0.837310 0.232665 O\n0.000000 0.643587 0.429354 O\n0.500000 0.402094 0.728554 O\n0.500000 0.402790 0.074270 O\n0.000000 0.352206 0.899728 O\n0.000000 0.352621 0.561929 O\n0.000000 0.151160 0.095189 O\n0.500000 0.103241 0.268894 O\n0.000000 0.846353 0.565063 F\n0.000000 0.650597 0.768917 F\n0.000000 0.651337 0.100824 F\n0.500000 0.597923 0.936998 F\n0.500000 0.605883 0.601715 F\n0.500000 0.588269 0.263754 F\n0.500000 0.396430 0.394471 F\n0.000000 0.355041 0.239133 F\n0.000000 0.150911 0.764884 F\n0.000000 0.159893 0.442321 F\n0.500000 0.100080 0.925562 F\n0.500000 0.092254 0.602725 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.320881040784391,
"density_atomic": 0.0859318061328094,
"volume": 418.9368479508187,
"volume_molar": 7.008046299751521,
"formula_full": "Fe12 O12 F12",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -256.66161974,
"energy_per_atom": -7.129489437222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.80161974,
"band_gap": 0.3353999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0018752,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.291000Z",
"spacegroup": 6
},
{
"id": "mp-1380123",
"created_at": "2022-09-04T14:47:41.564587Z",
"structure_string": "Ca6 Fe12 O24\n1.0\n-6.269747 0.000000 0.000000\n3.125707 5.494247 0.000000\n-0.006002 -0.100213 -15.283549\nCa Fe O\n6 12 24\ndirect\n0.841867 0.179598 0.040996 Ca\n0.160181 0.825834 0.331083 Ca\n0.334318 0.166149 0.167395 Ca\n0.838479 0.172345 0.668832 Ca\n0.002338 0.500169 0.500543 Ca\n0.663463 0.828746 0.832622 Ca\n0.823944 0.660183 0.164062 Fe\n0.507392 0.513637 0.381244 Fe\n0.498274 0.502829 0.005755 Fe\n0.340350 0.659526 0.167181 Fe\n0.500337 0.000932 0.499109 Fe\n0.179426 0.855180 0.710269 Fe\n0.001311 0.999611 0.499934 Fe\n0.163929 0.338217 0.832641 Fe\n0.824241 0.147792 0.287355 Fe\n0.652599 0.326336 0.835340 Fe\n0.495419 0.485462 0.620912 Fe\n0.151052 0.811810 0.958183 Fe\n0.662553 0.382202 0.084356 O\n0.512924 0.520629 0.251777 O\n0.220516 0.384988 0.086207 O\n0.644312 0.791382 0.088960 O\n0.355735 0.693302 0.422778 O\n0.996233 0.489535 0.236650 O\n0.181932 0.860591 0.578296 O\n0.499738 0.972330 0.241488 O\n0.837062 0.691634 0.423803 O\n0.149466 0.808782 0.084776 O\n0.330850 0.161791 0.424371 O\n0.972258 0.973562 0.240323 O\n0.026914 0.025189 0.758319 O\n0.669408 0.834789 0.576347 O\n0.167418 0.308272 0.577393 O\n0.501735 0.027331 0.757405 O\n0.846523 0.201256 0.894708 O\n0.821599 0.142386 0.419662 O\n0.021671 0.519098 0.757362 O\n0.645701 0.308094 0.577402 O\n0.337073 0.183229 0.918372 O\n0.807380 0.634647 0.920635 O\n0.490319 0.473030 0.753872 O\n0.321761 0.637595 0.921282 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O",
"density": 4.083195212073467,
"density_atomic": 0.07977501245941648,
"volume": 526.4806448180304,
"volume_molar": 7.5489060726422474,
"formula_full": "Ca6 Fe12 O24",
"formula_reduced": "Ca(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -319.37040811,
"energy_per_atom": -7.6040573359523815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.81040811,
"band_gap": 1.6800000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0019326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.073000Z",
"spacegroup": 1
},
{
"id": "mp-1041330",
"created_at": "2022-09-04T14:42:44.213238Z",
"structure_string": "Ca6 Fe12 O24\n1.0\n3.130575 5.439831 0.000000\n-3.130575 5.439831 0.000000\n0.000000 0.168838 15.528627\nCa Fe O\n6 12 24\ndirect\n0.833619 0.833619 0.045133 Ca\n0.504189 0.504189 0.380063 Ca\n0.166930 0.166930 0.337593 Ca\n0.169474 0.169474 0.718250 Ca\n0.500639 0.500639 0.995910 Ca\n0.500570 0.500570 0.621213 Ca\n0.338172 0.823718 0.164818 Fe\n0.339582 0.339582 0.165570 Fe\n0.999655 0.505895 0.500374 Fe\n0.823718 0.338172 0.164818 Fe\n0.012716 0.012716 0.511013 Fe\n0.833460 0.833460 0.662132 Fe\n0.831531 0.831531 0.283128 Fe\n0.671784 0.160528 0.828699 Fe\n0.505895 0.999655 0.500374 Fe\n0.673499 0.673499 0.828723 Fe\n0.160528 0.671784 0.828699 Fe\n0.167595 0.167595 0.952290 Fe\n0.649401 0.203116 0.097855 O\n0.499178 0.499178 0.235969 O\n0.648068 0.648068 0.096991 O\n0.203116 0.649401 0.097855 O\n0.317501 0.864627 0.442092 O\n0.491780 0.002117 0.238421 O\n0.171525 0.171525 0.576834 O\n0.003592 0.003592 0.240245 O\n0.167116 0.167116 0.083586 O\n0.321133 0.321133 0.438105 O\n0.864627 0.317501 0.442092 O\n0.002117 0.491780 0.238421 O\n0.974777 0.557069 0.754347 O\n0.113933 0.695586 0.578190 O\n0.694313 0.694313 0.578959 O\n0.833613 0.833613 0.898750 O\n0.821551 0.821551 0.410602 O\n0.975416 0.975416 0.753277 O\n0.557069 0.974777 0.754347 O\n0.695586 0.113933 0.578190 O\n0.837739 0.334055 0.901968 O\n0.332326 0.332326 0.902053 O\n0.502671 0.502671 0.770284 O\n0.334055 0.837739 0.901968 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O",
"density": 4.064526681941266,
"density_atomic": 0.07941027794476685,
"volume": 528.8987910256749,
"volume_molar": 7.583578493691521,
"formula_full": "Ca6 Fe12 O24",
"formula_reduced": "Ca(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -321.23435213,
"energy_per_atom": -7.64843695547619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.67435213,
"band_gap": 1.3556,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 60.0020213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.772000Z",
"spacegroup": 8
},
{
"id": "mp-759497",
"created_at": "2022-09-04T14:41:29.271571Z",
"structure_string": "Fe12 O12 F12\n1.0\n3.085285 0.000000 0.000000\n0.000000 9.463830 0.000000\n0.000000 0.011648 14.256679\nFe O F\n12 12 12\ndirect\n0.000000 0.980608 0.999441 Fe\n0.000000 0.994956 0.334869 Fe\n0.000000 0.983370 0.661752 Fe\n0.500000 0.744072 0.148684 Fe\n0.500000 0.772849 0.495284 Fe\n0.500000 0.774051 0.829151 Fe\n0.000000 0.481215 0.331286 Fe\n0.000000 0.493748 0.001909 Fe\n0.000000 0.483179 0.665111 Fe\n0.500000 0.237783 0.186159 Fe\n0.500000 0.275231 0.500049 Fe\n0.500000 0.275292 0.834551 Fe\n0.500000 0.911091 0.594817 O\n0.500000 0.903006 0.936213 O\n0.000000 0.852055 0.107573 O\n0.000000 0.849391 0.765097 O\n0.000000 0.850605 0.429177 O\n0.500000 0.589218 0.066234 O\n0.500000 0.401991 0.269167 O\n0.500000 0.398898 0.940189 O\n0.500000 0.411083 0.599406 O\n0.000000 0.346996 0.434483 O\n0.000000 0.349640 0.767700 O\n0.000000 0.139493 0.239713 O\n0.500000 0.895339 0.272444 F\n0.000000 0.655295 0.237904 F\n0.000000 0.659449 0.562791 F\n0.000000 0.652531 0.892062 F\n0.500000 0.600443 0.399054 F\n0.500000 0.602992 0.727646 F\n0.000000 0.330108 0.109082 F\n0.000000 0.150444 0.898088 F\n0.000000 0.156313 0.565775 F\n0.500000 0.100899 0.066010 F\n0.500000 0.096547 0.404159 F\n0.500000 0.099816 0.726965 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.348508078497139,
"density_atomic": 0.08648124066394955,
"volume": 416.27524910158826,
"volume_molar": 6.963522624982855,
"formula_full": "Fe12 O12 F12",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -257.39296018,
"energy_per_atom": -7.149804449444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.53296018,
"band_gap": 0.7301000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0020683,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.439000Z",
"spacegroup": 6
},
{
"id": "mp-774583",
"created_at": "2022-09-04T14:41:58.529140Z",
"structure_string": "Li8 Fe12 Sb4 O32\n1.0\n8.607191 0.000000 0.000000\n0.000000 8.607191 0.000000\n0.000000 0.000000 8.607191\nLi Fe Sb O\n8 12 4 32\ndirect\n0.001557 0.001557 0.001557 Li\n0.248443 0.248443 0.248443 Li\n0.251557 0.751557 0.748443 Li\n0.498443 0.998443 0.501557 Li\n0.501557 0.498443 0.998443 Li\n0.748443 0.251557 0.751557 Li\n0.751557 0.748443 0.251557 Li\n0.998443 0.501557 0.498443 Li\n0.116336 0.133664 0.625000 Fe\n0.125000 0.383664 0.866336 Fe\n0.133664 0.625000 0.116336 Fe\n0.366336 0.375000 0.616336 Fe\n0.375000 0.616336 0.366336 Fe\n0.383664 0.866336 0.125000 Fe\n0.616336 0.366336 0.375000 Fe\n0.625000 0.116336 0.133664 Fe\n0.633664 0.875000 0.883664 Fe\n0.866336 0.125000 0.383664 Fe\n0.875000 0.883664 0.633664 Fe\n0.883664 0.633664 0.875000 Fe\n0.125000 0.875000 0.375000 Sb\n0.375000 0.125000 0.875000 Sb\n0.625000 0.625000 0.625000 Sb\n0.875000 0.375000 0.125000 Sb\n0.113764 0.109704 0.386330 O\n0.113670 0.886236 0.609704 O\n0.116459 0.616459 0.883541 O\n0.140296 0.136236 0.863670 O\n0.109704 0.386330 0.113764 O\n0.133541 0.366459 0.633541 O\n0.136330 0.640296 0.363764 O\n0.136236 0.863670 0.140296 O\n0.363764 0.136330 0.640296 O\n0.363670 0.359704 0.863764 O\n0.366459 0.633541 0.133541 O\n0.390296 0.613670 0.613764 O\n0.359704 0.863764 0.363670 O\n0.383541 0.383541 0.383541 O\n0.386330 0.113764 0.109704 O\n0.386236 0.890296 0.886330 O\n0.613764 0.390296 0.613670 O\n0.613670 0.613764 0.390296 O\n0.616459 0.883541 0.116459 O\n0.640296 0.363764 0.136330 O\n0.609704 0.113670 0.886236 O\n0.633541 0.133541 0.366459 O\n0.636330 0.859704 0.636236 O\n0.636236 0.636330 0.859704 O\n0.863764 0.363670 0.359704 O\n0.863670 0.140296 0.136236 O\n0.866459 0.866459 0.866459 O\n0.890296 0.886330 0.386236 O\n0.859704 0.636236 0.636330 O\n0.883541 0.116459 0.616459 O\n0.886330 0.386236 0.890296 O\n0.886236 0.609704 0.113670 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Li-O-Sb",
"density": 4.491335723209937,
"density_atomic": 0.08782207737165597,
"volume": 637.65287358226,
"volume_molar": 6.857206001305098,
"formula_full": "Li8 Fe12 Sb4 O32",
"formula_reduced": "Li2Fe3SbO8",
"formula_anonymous": "AB2C3D8",
"energy": -399.66373157,
"energy_per_atom": -7.136852349464285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.60773157,
"band_gap": 2.0734,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0020698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.307000Z",
"spacegroup": 212
},
{
"id": "mp-758738",
"created_at": "2022-09-04T14:46:23.986944Z",
"structure_string": "Fe12 O12 F12\n1.0\n3.107025 0.000000 0.000000\n0.000000 9.479547 0.000000\n0.000000 0.070655 14.213013\nFe O F\n12 12 12\ndirect\n0.000000 0.993899 0.005319 Fe\n0.000000 0.981506 0.330651 Fe\n0.000000 0.990168 0.673520 Fe\n0.500000 0.770402 0.163077 Fe\n0.500000 0.748517 0.482993 Fe\n0.500000 0.771085 0.838281 Fe\n0.000000 0.499441 0.341151 Fe\n0.000000 0.481793 0.002134 Fe\n0.000000 0.482419 0.665434 Fe\n0.500000 0.246252 0.150723 Fe\n0.500000 0.270241 0.496456 Fe\n0.500000 0.275175 0.835406 Fe\n0.500000 0.901339 0.270490 O\n0.500000 0.904096 0.934258 O\n0.000000 0.842064 0.101884 O\n0.000000 0.850628 0.766002 O\n0.000000 0.851151 0.439990 O\n0.500000 0.593349 0.396495 O\n0.500000 0.406304 0.937286 O\n0.500000 0.403336 0.601135 O\n0.000000 0.349678 0.105352 O\n0.000000 0.340608 0.431640 O\n0.000000 0.348006 0.768457 O\n0.500000 0.095708 0.063533 O\n0.500000 0.903285 0.602567 F\n0.000000 0.644112 0.229805 F\n0.000000 0.656931 0.569572 F\n0.000000 0.652900 0.900095 F\n0.500000 0.598652 0.065835 F\n0.500000 0.600860 0.733254 F\n0.500000 0.399486 0.267359 F\n0.000000 0.152635 0.236639 F\n0.000000 0.153828 0.893046 F\n0.000000 0.143506 0.568634 F\n0.500000 0.097278 0.401616 F\n0.500000 0.099366 0.729909 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.324166276304218,
"density_atomic": 0.08599714147046987,
"volume": 418.6185655061786,
"volume_molar": 7.002722017298578,
"formula_full": "Fe12 O12 F12",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -257.10024992,
"energy_per_atom": -7.1416736088888895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.24024992,
"band_gap": 0.2418999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0020915,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.276000Z",
"spacegroup": 6
}
]
}