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=-band_gap&page=19",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=17",
"results": [
{
"id": "mp-974400",
"created_at": "2022-09-04T14:46:04.505326Z",
"structure_string": "Kr1\n1.0\n-2.506583 2.506583 2.506583\n2.506583 -2.506583 2.506583\n2.506583 2.506583 -2.506583\nKr\n1\ndirect\n0.000000 0.000000 0.000000 Kr\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Kr"
],
"chemical_system": "Kr",
"density": 2.2089022111343932,
"density_atomic": 0.01587426912948227,
"volume": 62.99502621779063,
"volume_molar": 37.93649150634256,
"formula_full": "Kr1",
"formula_reduced": "Kr",
"formula_anonymous": "A",
"energy": -0.05441248,
"energy_per_atom": -0.05441248,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -0.05441248,
"band_gap": 7.1667,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.091000Z",
"spacegroup": 229
},
{
"id": "mp-12240",
"created_at": "2022-09-04T14:44:57.018596Z",
"structure_string": "Na4 Li2 Be4 F14\n1.0\n7.698566 0.000000 0.000000\n0.000000 7.698566 0.000000\n0.000000 0.000000 4.896432\nNa Li Be F\n4 2 4 14\ndirect\n0.832237 0.667763 0.495000 Na\n0.332237 0.832237 0.505000 Na\n0.667763 0.167763 0.505000 Na\n0.167763 0.332237 0.495000 Na\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.859502 0.359502 0.929329 Be\n0.359502 0.140498 0.070671 Be\n0.140498 0.640498 0.929329 Be\n0.640498 0.859502 0.070671 Be\n0.583161 0.686291 0.207073 F\n0.416839 0.313709 0.207073 F\n0.313709 0.583161 0.792927 F\n0.686291 0.416839 0.792927 F\n0.000000 0.500000 0.818576 F\n0.500000 0.000000 0.181424 F\n0.357780 0.142220 0.759095 F\n0.857780 0.357780 0.240905 F\n0.142220 0.642220 0.240905 F\n0.642220 0.857780 0.759095 F\n0.083161 0.813709 0.792927 F\n0.186291 0.083161 0.207073 F\n0.813709 0.916839 0.207073 F\n0.916839 0.186291 0.792927 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Li",
"Be",
"F"
],
"chemical_system": "Be-F-Li-Na",
"density": 2.333827445742216,
"density_atomic": 0.08270120537694044,
"volume": 290.2013325030921,
"volume_molar": 7.281805304471599,
"formula_full": "Na4 Li2 Be4 F14",
"formula_reduced": "Na2LiBe2F7",
"formula_anonymous": "AB2C2D7",
"energy": -130.83850848,
"energy_per_atom": -5.45160452,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.37050848,
"band_gap": 7.155200000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008632,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.380000Z",
"spacegroup": 113
},
{
"id": "mp-8836",
"created_at": "2022-09-04T14:47:11.648402Z",
"structure_string": "Ca2 Al2 F10\n1.0\n3.203488 4.409721 0.000000\n-3.203488 4.409721 0.000000\n0.000000 3.148114 6.740879\nCa Al F\n2 2 10\ndirect\n0.541504 0.458496 0.250000 Ca\n0.458496 0.541504 0.750000 Ca\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.760768 0.794971 0.613568 F\n0.205029 0.239232 0.886432 F\n0.239232 0.205029 0.386432 F\n0.794971 0.760768 0.113568 F\n0.058020 0.941980 0.750000 F\n0.941980 0.058020 0.250000 F\n0.294682 0.727498 0.026064 F\n0.272502 0.705318 0.473936 F\n0.705318 0.272502 0.973936 F\n0.727498 0.294682 0.526064 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Al",
"F"
],
"chemical_system": "Al-Ca-F",
"density": 2.8258659292426245,
"density_atomic": 0.07351014749517117,
"volume": 190.44989674275448,
"volume_molar": 8.192257756516664,
"formula_full": "Ca2 Al2 F10",
"formula_reduced": "CaAlF5",
"formula_anonymous": "ABC5",
"energy": -87.11662745000001,
"energy_per_atom": -6.222616246428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.49662745,
"band_gap": 7.1538,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.016000Z",
"spacegroup": 15
},
{
"id": "mp-3975",
"created_at": "2022-09-04T14:44:24.490755Z",
"structure_string": "K8 Ta4 F28\n1.0\n12.901021 0.000000 0.000000\n0.000000 5.952237 0.000000\n0.000000 0.045674 8.710158\nK Ta F\n8 4 28\ndirect\n0.215183 0.763635 0.054281 K\n0.715183 0.236365 0.445719 K\n0.784817 0.236365 0.945719 K\n0.284817 0.763635 0.554281 K\n0.058633 0.236655 0.319241 K\n0.558633 0.763345 0.180759 K\n0.941367 0.763345 0.680759 K\n0.441367 0.236655 0.819241 K\n0.370611 0.271278 0.276414 Ta\n0.870611 0.728722 0.223586 Ta\n0.629389 0.728722 0.723586 Ta\n0.129389 0.271278 0.776414 Ta\n0.420885 0.557139 0.366637 F\n0.920885 0.442861 0.133363 F\n0.579115 0.442861 0.633363 F\n0.079115 0.557139 0.866637 F\n0.377102 0.184757 0.493559 F\n0.877102 0.815243 0.006441 F\n0.622898 0.815243 0.506441 F\n0.122898 0.184757 0.993559 F\n0.520597 0.209144 0.285627 F\n0.020597 0.790856 0.214373 F\n0.479403 0.790856 0.714373 F\n0.979403 0.209144 0.785627 F\n0.243634 0.044655 0.798930 F\n0.743634 0.955345 0.701070 F\n0.756366 0.955345 0.201070 F\n0.256366 0.044655 0.298930 F\n0.257895 0.455679 0.786993 F\n0.757895 0.544321 0.713007 F\n0.742105 0.544321 0.213007 F\n0.242105 0.455679 0.286993 F\n0.108181 0.044298 0.611088 F\n0.608181 0.955702 0.888912 F\n0.891819 0.955702 0.388912 F\n0.391819 0.044298 0.111088 F\n0.110350 0.460472 0.589759 F\n0.610350 0.539528 0.910241 F\n0.889650 0.539528 0.410241 F\n0.389650 0.460472 0.089759 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"Ta",
"F"
],
"chemical_system": "F-K-Ta",
"density": 3.8941482874611526,
"density_atomic": 0.05980392124815413,
"volume": 668.852462600596,
"volume_molar": 10.069809193633562,
"formula_full": "K8 Ta4 F28",
"formula_reduced": "K2TaF7",
"formula_anonymous": "AB2C7",
"energy": -250.41595724,
"energy_per_atom": -6.260398931,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.47995724,
"band_gap": 7.1493,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.328000Z",
"spacegroup": 14
},
{
"id": "mp-557743",
"created_at": "2022-09-04T14:47:45.014133Z",
"structure_string": "K6 Ca6 Al12 F54\n1.0\n3.634182 -6.270178 0.000000\n3.634182 6.270178 0.000000\n0.000000 0.000000 23.009177\nK Ca Al F\n6 6 12 54\ndirect\n0.010459 0.989541 0.250000 K\n0.964170 0.007044 0.083482 K\n0.989541 0.010459 0.750000 K\n0.007044 0.964170 0.916518 K\n0.992956 0.035830 0.416518 K\n0.035830 0.992956 0.583482 K\n0.500835 0.988275 0.833476 Ca\n0.515324 0.515324 0.500000 Ca\n0.988275 0.500835 0.166524 Ca\n0.484676 0.484676 0.000000 Ca\n0.011725 0.499165 0.666524 Ca\n0.499165 0.011725 0.333476 Ca\n0.001679 0.484519 0.836269 Al\n0.520618 0.017596 0.503226 Al\n0.982404 0.479382 0.996774 Al\n0.484519 0.001679 0.163731 Al\n0.496857 0.512559 0.330113 Al\n0.998321 0.515481 0.336269 Al\n0.479382 0.982404 0.003226 Al\n0.017596 0.520618 0.496774 Al\n0.487441 0.503143 0.169887 Al\n0.512559 0.496857 0.669887 Al\n0.503143 0.487441 0.830113 Al\n0.515481 0.998321 0.663731 Al\n0.459771 0.520849 0.093198 F\n0.226524 0.334874 0.665447 F\n0.797579 0.660111 0.677922 F\n0.520849 0.459771 0.906802 F\n0.247732 0.713045 0.011355 F\n0.415000 0.966315 0.926842 F\n0.485928 0.514072 0.750000 F\n0.886332 0.672116 0.482600 F\n0.479151 0.540229 0.406802 F\n0.202421 0.339889 0.177922 F\n0.795580 0.130708 0.647010 F\n0.540229 0.479151 0.593198 F\n0.752268 0.286955 0.511355 F\n0.641084 0.859497 0.992800 F\n0.270079 0.520500 0.844217 F\n0.005505 0.460718 0.416474 F\n0.729921 0.479500 0.344217 F\n0.585000 0.033685 0.426842 F\n0.232792 0.873496 0.676207 F\n0.514072 0.485928 0.250000 F\n0.520500 0.270079 0.155783 F\n0.672116 0.886332 0.517400 F\n0.126504 0.767208 0.823793 F\n0.988391 0.573530 0.260284 F\n0.737871 0.454655 0.821716 F\n0.869292 0.204420 0.852990 F\n0.479500 0.729921 0.655783 F\n0.660111 0.797579 0.322078 F\n0.773476 0.665126 0.165447 F\n0.873496 0.232792 0.323793 F\n0.545345 0.262129 0.678284 F\n0.286955 0.752268 0.488645 F\n0.713045 0.247732 0.988645 F\n0.130708 0.795580 0.352990 F\n0.966315 0.415000 0.073158 F\n0.994495 0.539282 0.916474 F\n0.327884 0.113668 0.017400 F\n0.460718 0.005505 0.583526 F\n0.033685 0.585000 0.573158 F\n0.011609 0.426470 0.760284 F\n0.767208 0.126504 0.176207 F\n0.665126 0.773476 0.834553 F\n0.358916 0.140503 0.492800 F\n0.334874 0.226524 0.334553 F\n0.859497 0.641084 0.007200 F\n0.454655 0.737871 0.178284 F\n0.339889 0.202421 0.822078 F\n0.113668 0.327884 0.982600 F\n0.140503 0.358916 0.507200 F\n0.204420 0.869292 0.147010 F\n0.426470 0.011609 0.239716 F\n0.573530 0.988391 0.739716 F\n0.539282 0.994495 0.083526 F\n0.262129 0.545345 0.321716 F\n",
"nsites": 78,
"nelements": 4,
"elements": [
"K",
"Ca",
"Al",
"F"
],
"chemical_system": "Al-Ca-F-K",
"density": 2.8895808790249857,
"density_atomic": 0.07438356330350074,
"volume": 1048.6187611333357,
"volume_molar": 8.096063824515083,
"formula_full": "K6 Ca6 Al12 F54",
"formula_reduced": "KCaAl2F9",
"formula_anonymous": "ABC2D9",
"energy": -468.0996055,
"energy_per_atom": -6.001276993589744,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -443.1516055,
"band_gap": 7.1437,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003953,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.486000Z",
"spacegroup": 20
},
{
"id": "mp-675011",
"created_at": "2022-09-04T14:42:41.536878Z",
"structure_string": "Cs1 P1 F6\n1.0\n5.093880 -2.941916 0.000000\n5.093880 2.941916 0.000000\n3.394807 0.000000 4.803932\nCs P F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 P\n0.670728 0.065995 0.065995 F\n0.065995 0.670728 0.065995 F\n0.065995 0.065995 0.670728 F\n0.934005 0.934005 0.329272 F\n0.934005 0.329272 0.934005 F\n0.329272 0.934005 0.934005 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"P",
"F"
],
"chemical_system": "Cs-F-P",
"density": 3.204677713349381,
"density_atomic": 0.055562804964582456,
"volume": 143.98121198343858,
"volume_molar": 10.838439066995825,
"formula_full": "Cs1 P1 F6",
"formula_reduced": "CsPF6",
"formula_anonymous": "ABC6",
"energy": -42.69904352,
"energy_per_atom": -5.33738044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.92704352,
"band_gap": 7.1409,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006412,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.425000Z",
"spacegroup": 166
},
{
"id": "mp-1200608",
"created_at": "2022-09-04T14:43:12.455019Z",
"structure_string": "Sr32 Al32 F160\n1.0\n-0.000000 0.000000 -14.541306\n-10.102272 10.102272 -7.270653\n10.102272 10.102272 -7.270653\nSr Al F\n32 32 160\ndirect\n0.048190 0.194131 0.467833 Sr\n0.210154 0.305869 0.032167 Sr\n0.016023 0.532167 0.694131 Sr\n0.742321 0.967833 0.805869 Sr\n0.951810 0.805869 0.532167 Sr\n0.789846 0.694131 0.967833 Sr\n0.983977 0.467833 0.305869 Sr\n0.257679 0.032167 0.194131 Sr\n0.539107 0.197099 0.466966 Sr\n0.703171 0.302901 0.033034 Sr\n0.506073 0.533034 0.697099 Sr\n0.236205 0.966966 0.802901 Sr\n0.460893 0.802901 0.533034 Sr\n0.296829 0.697099 0.966966 Sr\n0.493927 0.466966 0.302901 Sr\n0.763795 0.033034 0.197099 Sr\n0.714551 0.318354 0.504849 Sr\n0.037754 0.181646 0.995151 Sr\n0.719400 0.495151 0.818354 Sr\n0.532905 0.004849 0.681646 Sr\n0.285449 0.681646 0.495151 Sr\n0.962246 0.818354 0.004849 Sr\n0.280600 0.504849 0.181646 Sr\n0.467095 0.995151 0.318354 Sr\n0.215160 0.499956 0.818853 Sr\n0.033968 0.000044 0.681147 Sr\n0.534012 0.181147 0.999956 Sr\n0.215115 0.318853 0.500044 Sr\n0.784840 0.500044 0.181147 Sr\n0.966032 0.999956 0.318853 Sr\n0.465988 0.818853 0.000044 Sr\n0.784885 0.681147 0.499956 Sr\n0.797770 0.085128 0.568576 Al\n0.951474 0.414872 0.931424 Al\n0.866345 0.431424 0.585128 Al\n0.382898 0.068576 0.914872 Al\n0.202230 0.914872 0.431424 Al\n0.048526 0.585128 0.068576 Al\n0.133655 0.568576 0.414872 Al\n0.617102 0.931424 0.085128 Al\n0.373511 0.252893 0.749944 Al\n0.876348 0.247107 0.750056 Al\n0.623455 0.250056 0.752893 Al\n0.126404 0.249944 0.747107 Al\n0.626489 0.747107 0.250056 Al\n0.123652 0.752893 0.249944 Al\n0.376545 0.749944 0.247107 Al\n0.873596 0.750056 0.252893 Al\n0.369514 0.432804 0.580291 Al\n0.882609 0.067196 0.919709 Al\n0.449805 0.419709 0.932804 Al\n0.302318 0.080291 0.567196 Al\n0.630486 0.567196 0.419709 Al\n0.117391 0.932804 0.080291 Al\n0.550195 0.580291 0.067196 Al\n0.697682 0.919709 0.432804 Al\n0.770695 0.250000 0.250000 Al\n0.520695 0.750000 0.750000 Al\n0.229305 0.750000 0.750000 Al\n0.479305 0.250000 0.250000 Al\n0.980980 0.250000 0.250000 Al\n0.730980 0.750000 0.750000 Al\n0.019020 0.750000 0.750000 Al\n0.269020 0.250000 0.250000 Al\n0.111398 0.015615 0.506705 F\n0.133718 0.484385 0.993295 F\n0.118103 0.493295 0.515615 F\n0.627014 0.006705 0.984385 F\n0.888602 0.984385 0.493295 F\n0.866282 0.515615 0.006705 F\n0.881897 0.506705 0.484385 F\n0.372986 0.993295 0.015615 F\n0.612015 0.021993 0.506114 F\n0.640123 0.478007 0.993886 F\n0.618130 0.493886 0.521993 F\n0.134009 0.006114 0.978007 F\n0.387985 0.978007 0.493886 F\n0.359877 0.521993 0.006114 F\n0.381870 0.506114 0.478007 F\n0.865991 0.993886 0.021993 F\n0.735069 0.365385 0.202325 F\n0.802779 0.134615 0.297675 F\n0.437394 0.797675 0.865385 F\n0.600454 0.702325 0.634615 F\n0.264931 0.634615 0.797675 F\n0.197221 0.865385 0.702325 F\n0.562606 0.202325 0.134615 F\n0.399546 0.297675 0.365385 F\n0.821576 0.281352 0.326983 F\n0.929911 0.218648 0.173017 F\n0.648559 0.673017 0.781352 F\n0.602928 0.826983 0.718648 F\n0.178424 0.718648 0.673017 F\n0.070089 0.781352 0.826983 F\n0.351441 0.326983 0.218648 F\n0.397072 0.173017 0.281352 F\n0.988352 0.292569 0.341966 F\n0.122887 0.207431 0.158034 F\n0.830318 0.658034 0.792569 F\n0.780921 0.841966 0.707431 F\n0.011648 0.707431 0.658034 F\n0.877113 0.792569 0.841966 F\n0.169682 0.341966 0.207431 F\n0.219079 0.158034 0.292569 F\n0.628871 0.291701 0.341086 F\n0.761658 0.208299 0.158914 F\n0.469957 0.658914 0.791701 F\n0.420572 0.841086 0.708299 F\n0.371129 0.708299 0.658914 F\n0.238342 0.791701 0.841086 F\n0.530043 0.341086 0.208299 F\n0.579428 0.158914 0.291701 F\n0.715152 0.148946 0.498220 F\n0.862318 0.351054 0.001780 F\n0.713372 0.501780 0.648946 F\n0.364098 0.998220 0.851054 F\n0.284848 0.851054 0.501780 F\n0.137682 0.648946 0.998220 F\n0.286628 0.498220 0.351054 F\n0.635902 0.001780 0.148946 F\n0.886581 0.150161 0.500471 F\n0.037212 0.349839 0.999529 F\n0.887051 0.499529 0.650161 F\n0.536741 0.000471 0.849839 F\n0.113419 0.849839 0.499529 F\n0.962788 0.650161 0.000471 F\n0.112949 0.500471 0.349839 F\n0.463259 0.999529 0.150161 F\n0.962855 0.181175 0.641112 F\n0.285143 0.318825 0.858888 F\n0.103967 0.358888 0.681175 F\n0.644030 0.141112 0.818825 F\n0.037145 0.818825 0.358888 F\n0.714857 0.681175 0.141112 F\n0.896033 0.641112 0.318825 F\n0.355969 0.858888 0.181175 F\n0.463160 0.186050 0.641450 F\n0.790660 0.313950 0.858550 F\n0.604610 0.358550 0.686050 F\n0.149210 0.141450 0.813950 F\n0.536841 0.813950 0.358550 F\n0.209340 0.686050 0.141450 F\n0.395390 0.641450 0.313950 F\n0.850790 0.858550 0.186050 F\n0.704513 0.193848 0.640540 F\n0.038900 0.306152 0.859460 F\n0.845053 0.359460 0.693848 F\n0.398361 0.140540 0.806152 F\n0.295487 0.806152 0.359460 F\n0.961100 0.693848 0.140540 F\n0.154947 0.640540 0.306152 F\n0.601639 0.859460 0.193848 F\n0.520009 0.352779 0.531365 F\n0.904152 0.147221 0.968635 F\n0.551374 0.468635 0.852779 F\n0.372788 0.031365 0.647221 F\n0.479991 0.647221 0.468635 F\n0.095848 0.852779 0.031365 F\n0.448626 0.531365 0.147221 F\n0.627212 0.968635 0.352779 F\n0.347318 0.350412 0.536300 F\n0.734031 0.149588 0.963700 F\n0.383619 0.463700 0.850412 F\n0.197730 0.036300 0.649588 F\n0.652682 0.649588 0.463700 F\n0.265969 0.850412 0.036300 F\n0.616381 0.536300 0.149588 F\n0.802270 0.963700 0.350412 F\n0.844388 0.353538 0.533756 F\n0.231682 0.146462 0.966244 F\n0.878144 0.466244 0.853538 F\n0.697926 0.033756 0.646462 F\n0.155612 0.646462 0.466244 F\n0.768318 0.853538 0.033756 F\n0.121856 0.533756 0.146462 F\n0.302074 0.966244 0.353538 F\n0.249202 0.254249 0.747938 F\n0.751389 0.245751 0.752062 F\n0.497140 0.252062 0.754249 F\n0.003451 0.247938 0.745751 F\n0.750798 0.745751 0.252062 F\n0.248611 0.754249 0.247938 F\n0.502860 0.747938 0.245751 F\n0.996549 0.752062 0.254249 F\n0.349686 0.365014 0.692678 F\n0.907378 0.134986 0.807322 F\n0.542363 0.307322 0.865014 F\n0.214700 0.192678 0.634986 F\n0.650314 0.634986 0.307322 F\n0.092622 0.865014 0.192678 F\n0.457637 0.692678 0.134986 F\n0.785300 0.807322 0.365014 F\n0.216665 0.503892 0.641170 F\n0.861727 0.996108 0.858830 F\n0.357835 0.358830 0.003893 F\n0.220558 0.141170 0.496107 F\n0.783335 0.496107 0.358830 F\n0.138273 0.003893 0.141170 F\n0.642165 0.641170 0.996108 F\n0.779442 0.858830 0.503892 F\n0.388967 0.505991 0.639159 F\n0.034117 0.994009 0.860841 F\n0.528126 0.360841 0.005991 F\n0.394958 0.139159 0.494009 F\n0.611033 0.494009 0.360841 F\n0.965883 0.005991 0.139159 F\n0.471874 0.639159 0.994009 F\n0.605042 0.860841 0.505991 F\n0.134887 0.962395 0.349735 F\n0.947016 0.537605 0.150265 F\n0.984622 0.650265 0.462395 F\n0.597282 0.849735 0.037605 F\n0.865113 0.037605 0.650265 F\n0.052984 0.462395 0.849735 F\n0.015378 0.349735 0.537605 F\n0.402718 0.150265 0.962395 F\n0.050767 0.634924 0.798281 F\n0.983971 0.865076 0.701719 F\n0.349048 0.201719 0.134924 F\n0.185691 0.298281 0.365076 F\n0.949233 0.365076 0.201719 F\n0.016029 0.134924 0.298281 F\n0.650952 0.798281 0.865076 F\n0.814309 0.701719 0.634924 F\n",
"nsites": 224,
"nelements": 3,
"elements": [
"Sr",
"Al",
"F"
],
"chemical_system": "Al-F-Sr",
"density": 3.7523684394986296,
"density_atomic": 0.07547037256887097,
"volume": 2968.0521292721505,
"volume_molar": 7.979476654238662,
"formula_full": "Sr32 Al32 F160",
"formula_reduced": "SrAlF5",
"formula_anonymous": "ABC5",
"energy": -1386.03956576,
"energy_per_atom": -6.187676632857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1312.11956576,
"band_gap": 7.1379,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.105000Z",
"spacegroup": 88
},
{
"id": "mp-1220915",
"created_at": "2022-09-04T14:45:59.760887Z",
"structure_string": "Na3 Sm3 F12\n1.0\n6.132566 0.000000 0.000000\n3.052720 6.435943 0.000000\n3.058721 2.238349 6.038229\nNa Sm F\n3 3 12\ndirect\n0.665146 0.492704 0.156365 Na\n0.663526 0.011254 0.675368 Na\n0.331245 0.423198 0.912099 Na\n0.001809 0.998642 0.998429 Sm\n0.998062 0.497528 0.504101 Sm\n0.334465 0.920368 0.411949 Sm\n0.362695 0.004643 0.036823 F\n0.360327 0.545909 0.498824 F\n0.597361 0.161013 0.198308 F\n0.595076 0.707097 0.654357 F\n0.044374 0.278079 0.317825 F\n0.047697 0.822470 0.771091 F\n0.253176 0.626605 0.129697 F\n0.275580 0.129130 0.626669 F\n0.982094 0.379008 0.881554 F\n0.976897 0.886712 0.384209 F\n0.754708 0.734641 0.232953 F\n0.755762 0.243998 0.746378 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Na",
"Sm",
"F"
],
"chemical_system": "F-Na-Sm",
"density": 5.2119974972687535,
"density_atomic": 0.07552809058336236,
"volume": 238.32192580233337,
"volume_molar": 7.9733787965329315,
"formula_full": "Na3 Sm3 F12",
"formula_reduced": "NaSmF4",
"formula_anonymous": "ABC4",
"energy": -112.59693639,
"energy_per_atom": -6.255385355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.05293639,
"band_gap": 7.1352,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.641000Z",
"spacegroup": 1
},
{
"id": "mp-18040",
"created_at": "2022-09-04T14:43:51.723003Z",
"structure_string": "K4 Pr4 F16\n1.0\n3.812990 0.000000 0.000000\n0.000000 6.327607 0.000000\n0.000000 0.000000 15.852538\nK Pr F\n4 4 16\ndirect\n0.250000 0.221298 0.297338 K\n0.750000 0.778702 0.702662 K\n0.250000 0.721298 0.202662 K\n0.750000 0.278702 0.797338 K\n0.750000 0.248386 0.061065 Pr\n0.250000 0.751614 0.938935 Pr\n0.750000 0.748386 0.438935 Pr\n0.250000 0.251614 0.561065 Pr\n0.250000 0.089492 0.693373 F\n0.750000 0.910508 0.306627 F\n0.250000 0.589492 0.806627 F\n0.750000 0.410508 0.193373 F\n0.750000 0.396541 0.634659 F\n0.250000 0.603459 0.365341 F\n0.750000 0.896541 0.865341 F\n0.250000 0.103459 0.134659 F\n0.750000 0.365112 0.464299 F\n0.250000 0.634888 0.535701 F\n0.750000 0.865112 0.035701 F\n0.250000 0.134888 0.964299 F\n0.250000 0.505545 0.058339 F\n0.750000 0.494455 0.941661 F\n0.250000 0.005545 0.441661 F\n0.750000 0.994455 0.558339 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Pr",
"F"
],
"chemical_system": "F-K-Pr",
"density": 4.4457429186055135,
"density_atomic": 0.06274906727583153,
"volume": 382.475804692062,
"volume_molar": 9.597179721457774,
"formula_full": "K4 Pr4 F16",
"formula_reduced": "KPrF4",
"formula_anonymous": "ABC4",
"energy": -149.56480914,
"energy_per_atom": -6.2318670475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.17280914,
"band_gap": 7.1334,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006212,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.092000Z",
"spacegroup": 62
},
{
"id": "mp-13613",
"created_at": "2022-09-04T14:39:48.352384Z",
"structure_string": "K8 Mg8 Be12 F48\n1.0\n10.039437 0.000000 0.000000\n0.000000 10.039437 0.000000\n0.000000 0.000000 10.039437\nK Mg Be F\n8 8 12 48\ndirect\n0.701505 0.798495 0.201505 K\n0.798495 0.201505 0.701505 K\n0.201505 0.701505 0.798495 K\n0.298495 0.298495 0.298495 K\n0.935197 0.564803 0.435197 K\n0.564803 0.435197 0.935197 K\n0.435197 0.935197 0.564803 K\n0.064803 0.064803 0.064803 K\n0.146704 0.353296 0.646704 Mg\n0.353296 0.646704 0.146704 Mg\n0.646704 0.146704 0.353296 Mg\n0.853296 0.853296 0.853296 Mg\n0.414693 0.085307 0.914693 Mg\n0.085307 0.914693 0.414693 Mg\n0.914693 0.414693 0.085307 Mg\n0.585307 0.585307 0.585307 Mg\n0.626191 0.460048 0.271450 Be\n0.873809 0.539952 0.771450 Be\n0.373809 0.960048 0.228550 Be\n0.126191 0.039952 0.728550 Be\n0.960048 0.228550 0.373809 Be\n0.728550 0.126191 0.039952 Be\n0.228550 0.373809 0.960048 Be\n0.539952 0.771450 0.873809 Be\n0.771450 0.873809 0.539952 Be\n0.039952 0.728550 0.126191 Be\n0.460048 0.271450 0.626191 Be\n0.271450 0.626191 0.460048 Be\n0.417194 0.652540 0.503548 F\n0.423964 0.812786 0.233512 F\n0.076036 0.187214 0.733512 F\n0.812786 0.233512 0.423964 F\n0.978319 0.447990 0.700116 F\n0.521681 0.552010 0.200116 F\n0.200116 0.521681 0.552010 F\n0.552010 0.200116 0.521681 F\n0.947990 0.799884 0.021681 F\n0.700116 0.978319 0.447990 F\n0.447990 0.700116 0.978319 F\n0.299884 0.478319 0.052010 F\n0.799884 0.021681 0.947990 F\n0.052010 0.299884 0.478319 F\n0.021681 0.947990 0.799884 F\n0.478319 0.052010 0.299884 F\n0.652540 0.503548 0.417194 F\n0.923964 0.687214 0.766488 F\n0.503548 0.417194 0.652540 F\n0.996452 0.582806 0.152540 F\n0.917194 0.847460 0.496452 F\n0.496452 0.917194 0.847460 F\n0.082806 0.347460 0.003548 F\n0.582806 0.152540 0.996452 F\n0.003548 0.082806 0.347460 F\n0.152540 0.996452 0.582806 F\n0.347460 0.003548 0.082806 F\n0.847460 0.496452 0.917194 F\n0.756957 0.479211 0.189585 F\n0.189585 0.756957 0.479211 F\n0.479211 0.189585 0.756957 F\n0.020789 0.810415 0.256957 F\n0.689585 0.743043 0.520789 F\n0.520789 0.689585 0.743043 F\n0.310415 0.243043 0.979211 F\n0.810415 0.256957 0.020789 F\n0.979211 0.310415 0.243043 F\n0.256957 0.020789 0.810415 F\n0.243043 0.979211 0.310415 F\n0.743043 0.520789 0.689585 F\n0.576036 0.312786 0.266488 F\n0.266488 0.576036 0.312786 F\n0.312786 0.266488 0.576036 F\n0.187214 0.733512 0.076036 F\n0.766488 0.923964 0.687214 F\n0.733512 0.076036 0.187214 F\n0.233512 0.423964 0.812786 F\n0.687214 0.766488 0.923964 F\n",
"nsites": 76,
"nelements": 4,
"elements": [
"K",
"Mg",
"Be",
"F"
],
"chemical_system": "Be-F-K-Mg",
"density": 2.506364426028449,
"density_atomic": 0.07510788212226924,
"volume": 1011.8778196445277,
"volume_molar": 8.017987712922682,
"formula_full": "K8 Mg8 Be12 F48",
"formula_reduced": "K2Mg2Be3F12",
"formula_anonymous": "A2B2C3D12",
"energy": -429.52864987,
"energy_per_atom": -5.651692761447368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -407.35264987,
"band_gap": 7.1325,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006285,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.324000Z",
"spacegroup": 198
},
{
"id": "mp-542451",
"created_at": "2022-09-04T14:40:41.451667Z",
"structure_string": "Rb4 Na2 Al6 F24\n1.0\n7.107074 0.000000 0.000000\n0.000000 7.207368 0.000000\n0.000000 0.182584 10.027008\nRb Na Al F\n4 2 6 24\ndirect\n0.750000 0.004147 0.116506 Rb\n0.250000 0.995853 0.883494 Rb\n0.250000 0.480182 0.638205 Rb\n0.750000 0.519818 0.361795 Rb\n0.750000 0.218552 0.755195 Na\n0.250000 0.781448 0.244805 Na\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.750000 0.711248 0.729012 Al\n0.250000 0.288752 0.270988 Al\n0.750000 0.076805 0.489592 F\n0.250000 0.923195 0.510408 F\n0.750000 0.499904 0.639086 F\n0.250000 0.500096 0.360914 F\n0.250000 0.493127 0.943583 F\n0.750000 0.506873 0.056417 F\n0.250000 0.084934 0.177140 F\n0.750000 0.915066 0.822860 F\n0.968663 0.855114 0.360689 F\n0.468663 0.144886 0.639311 F\n0.031337 0.144886 0.639311 F\n0.531337 0.855114 0.360689 F\n0.936630 0.802070 0.614718 F\n0.436630 0.197930 0.385282 F\n0.063370 0.197930 0.385282 F\n0.563370 0.802070 0.614718 F\n0.036327 0.721985 0.069463 F\n0.536327 0.278015 0.930537 F\n0.963673 0.278015 0.930537 F\n0.463673 0.721985 0.069463 F\n0.440204 0.388428 0.163215 F\n0.940204 0.611572 0.836785 F\n0.559796 0.611572 0.836785 F\n0.059796 0.388428 0.163215 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Al",
"F"
],
"chemical_system": "Al-F-Na-Rb",
"density": 3.2514670909587267,
"density_atomic": 0.07009121764011988,
"volume": 513.6164160371751,
"volume_molar": 8.591862094507194,
"formula_full": "Rb4 Na2 Al6 F24",
"formula_reduced": "Rb2NaAl3F12",
"formula_anonymous": "AB2C3D12",
"energy": -206.30015041,
"energy_per_atom": -5.730559733611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.21215041,
"band_gap": 7.1302,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003193,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.870000Z",
"spacegroup": 11
},
{
"id": "mp-13947",
"created_at": "2022-09-04T14:40:15.471164Z",
"structure_string": "Rb2 Hf1 F6\n1.0\n3.111686 -5.389598 0.000000\n3.111686 5.389598 0.000000\n0.000000 0.000000 4.925769\nRb Hf F\n2 1 6\ndirect\n0.333333 0.666667 0.687681 Rb\n0.666667 0.333333 0.312319 Rb\n0.000000 0.000000 0.000000 Hf\n0.844271 0.155729 0.774441 F\n0.844271 0.688542 0.774441 F\n0.311458 0.155729 0.774441 F\n0.155729 0.844271 0.225559 F\n0.155729 0.311458 0.225559 F\n0.688542 0.844271 0.225559 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Rb",
"Hf",
"F"
],
"chemical_system": "F-Hf-Rb",
"density": 4.6576190431473705,
"density_atomic": 0.054473632111733325,
"volume": 165.21754931890155,
"volume_molar": 11.055148200229636,
"formula_full": "Rb2 Hf1 F6",
"formula_reduced": "Rb2HfF6",
"formula_anonymous": "AB2C6",
"energy": -57.17465624,
"energy_per_atom": -6.352739582222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.40265624,
"band_gap": 7.1298,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.01e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.036000Z",
"spacegroup": 164
}
]
}