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=12178",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=12176",
"results": [
{
"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-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-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-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-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-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-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-675161",
"created_at": "2022-09-04T14:42:19.500190Z",
"structure_string": "Na6 Y6 F24\n1.0\n7.188174 0.000000 0.000000\n0.000000 6.050943 0.000000\n0.000000 6.046462 10.453888\nNa Y F\n6 6 24\ndirect\n0.662699 0.650916 0.843210 Na\n0.162562 0.683410 0.824744 Na\n0.837438 0.683410 0.324744 Na\n0.253527 0.331149 0.668342 Na\n0.337301 0.650916 0.343210 Na\n0.746473 0.331149 0.168342 Na\n0.002279 0.001714 0.499062 Y\n0.752176 0.334642 0.665374 Y\n0.997721 0.001714 0.999062 Y\n0.500382 0.998180 0.000898 Y\n0.499618 0.998180 0.500898 Y\n0.247824 0.334642 0.165374 Y\n0.747634 0.251414 0.994839 F\n0.249424 0.276002 0.984870 F\n0.749786 0.751957 0.635244 F\n0.249399 0.758993 0.629210 F\n0.980983 0.047902 0.678443 F\n0.525102 0.045972 0.679519 F\n0.750576 0.276002 0.484870 F\n0.252366 0.251414 0.494839 F\n0.751738 0.969826 0.877460 F\n0.249047 0.989942 0.879744 F\n0.750601 0.758993 0.129210 F\n0.250214 0.751957 0.135244 F\n0.978392 0.596751 0.521641 F\n0.518863 0.595488 0.522368 F\n0.978028 0.360826 0.797512 F\n0.524587 0.354917 0.797521 F\n0.474898 0.045972 0.179519 F\n0.019017 0.047902 0.178443 F\n0.750953 0.989942 0.379744 F\n0.248262 0.969826 0.377460 F\n0.021608 0.596751 0.021641 F\n0.481137 0.595488 0.022368 F\n0.021972 0.360826 0.297512 F\n0.475413 0.354917 0.297521 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"Y",
"F"
],
"chemical_system": "F-Na-Y",
"density": 4.117017880980294,
"density_atomic": 0.07917407801862239,
"volume": 454.6942749561606,
"volume_molar": 7.60620257375595,
"formula_full": "Na6 Y6 F24",
"formula_reduced": "NaYF4",
"formula_anonymous": "ABC4",
"energy": -235.40952266,
"energy_per_atom": -6.539153407222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.32152266,
"band_gap": 7.1684,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.87e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.815000Z",
"spacegroup": 7
},
{
"id": "mp-1209662",
"created_at": "2022-09-04T14:48:26.461449Z",
"structure_string": "Rb8 Mg8 Be12 F48\n1.0\n10.104415 0.000000 0.000000\n0.000000 10.104415 0.000000\n0.000000 0.000000 10.104415\nRb Mg Be F\n8 8 12 48\ndirect\n0.048592 0.048592 0.048592 Rb\n0.451408 0.951408 0.548592 Rb\n0.951408 0.548592 0.451408 Rb\n0.548592 0.451408 0.951408 Rb\n0.816189 0.816189 0.816189 Rb\n0.683811 0.183811 0.316189 Rb\n0.183811 0.316189 0.683811 Rb\n0.316189 0.683811 0.183811 Rb\n0.334695 0.334695 0.334695 Mg\n0.165305 0.665305 0.834695 Mg\n0.665305 0.834695 0.165305 Mg\n0.834695 0.165305 0.665305 Mg\n0.598748 0.598748 0.598748 Mg\n0.901252 0.401252 0.098748 Mg\n0.401252 0.098748 0.901252 Mg\n0.098748 0.901252 0.401252 Mg\n0.019599 0.215211 0.375739 Be\n0.480401 0.784789 0.875739 Be\n0.980401 0.715211 0.124261 Be\n0.375739 0.019599 0.215211 Be\n0.519599 0.284789 0.624261 Be\n0.875739 0.480401 0.784789 Be\n0.124261 0.980401 0.715211 Be\n0.624261 0.519599 0.284789 Be\n0.215211 0.375739 0.019599 Be\n0.715211 0.124261 0.980401 Be\n0.284789 0.624261 0.519599 Be\n0.784789 0.875739 0.480401 Be\n0.013450 0.067520 0.331620 F\n0.486550 0.932480 0.831620 F\n0.986550 0.567520 0.168380 F\n0.331620 0.013450 0.067520 F\n0.513450 0.432480 0.668380 F\n0.831620 0.486550 0.932480 F\n0.168380 0.986550 0.567520 F\n0.668380 0.513450 0.432480 F\n0.067520 0.331620 0.013450 F\n0.567520 0.168380 0.986550 F\n0.432480 0.668380 0.513450 F\n0.932480 0.831620 0.486550 F\n0.267748 0.494404 0.436590 F\n0.232252 0.505596 0.936590 F\n0.732252 0.994404 0.063410 F\n0.436590 0.267748 0.494404 F\n0.767748 0.005596 0.563410 F\n0.936590 0.232252 0.505596 F\n0.063410 0.732252 0.994404 F\n0.563410 0.767748 0.005596 F\n0.494404 0.436590 0.267748 F\n0.994404 0.063410 0.732252 F\n0.005596 0.563410 0.767748 F\n0.505596 0.936590 0.232252 F\n0.045676 0.806765 0.231892 F\n0.454324 0.193235 0.731892 F\n0.954324 0.306765 0.268108 F\n0.231892 0.045676 0.806765 F\n0.545676 0.693235 0.768108 F\n0.731892 0.454324 0.193235 F\n0.268108 0.954324 0.306765 F\n0.768108 0.545676 0.693235 F\n0.806765 0.231892 0.045676 F\n0.306765 0.268108 0.954324 F\n0.693235 0.768108 0.545676 F\n0.193235 0.731892 0.454324 F\n0.164836 0.257468 0.400013 F\n0.335164 0.742532 0.900013 F\n0.835164 0.757468 0.099987 F\n0.400013 0.164836 0.257468 F\n0.664836 0.242532 0.599987 F\n0.900013 0.335164 0.742532 F\n0.099987 0.835164 0.757468 F\n0.599987 0.664836 0.242532 F\n0.257468 0.400013 0.164836 F\n0.757468 0.099987 0.835164 F\n0.242532 0.599987 0.664836 F\n0.742532 0.900013 0.335164 F\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Be",
"F"
],
"chemical_system": "Be-F-Mg-Rb",
"density": 3.055409500167893,
"density_atomic": 0.07366820154808698,
"volume": 1031.6527131504756,
"volume_molar": 8.174681386879035,
"formula_full": "Rb8 Mg8 Be12 F48",
"formula_reduced": "Rb2Mg2Be3F12",
"formula_anonymous": "A2B2C3D12",
"energy": -428.63412511,
"energy_per_atom": -5.63992269881579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.45812511,
"band_gap": 7.1687,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:19.613000Z",
"spacegroup": 198
},
{
"id": "mp-1034338",
"created_at": "2022-09-04T14:45:56.821077Z",
"structure_string": "Na1 Mg14 Sb1 O16\n1.0\n8.678087 0.000000 -0.000000\n-0.000000 8.678087 -0.000000\n-0.000000 -0.000000 4.365177\nNa Mg Sb O\n1 14 1 16\ndirect\n0.000000 -0.000000 -0.000000 Na\n0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n0.000000 0.244481 0.500000 Mg\n0.000000 0.755519 0.500000 Mg\n0.500000 0.235486 0.500000 Mg\n0.500000 0.764513 0.500000 Mg\n0.244481 -0.000000 0.500000 Mg\n0.235486 0.500000 0.500000 Mg\n0.755519 -0.000000 0.500000 Mg\n0.764513 0.500000 0.500000 Mg\n0.240099 0.240099 -0.000000 Mg\n0.240099 0.759901 -0.000000 Mg\n0.759901 0.240099 0.000000 Mg\n0.759901 0.759901 0.000000 Mg\n0.500000 0.500000 -0.000000 Sb\n0.263746 -0.000000 -0.000000 O\n0.239616 0.500000 -0.000000 O\n0.736254 -0.000000 -0.000000 O\n0.760384 0.500000 0.000000 O\n0.252532 0.252532 0.500000 O\n0.252532 0.747468 0.500000 O\n0.747468 0.252532 0.500000 O\n0.747468 0.747468 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.263746 0.000000 O\n0.000000 0.736254 -0.000000 O\n0.500000 0.239616 -0.000000 O\n0.500000 0.760384 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Sb",
"O"
],
"chemical_system": "Mg-Na-O-Sb",
"density": 3.743030860862061,
"density_atomic": 0.09734196762379961,
"volume": 328.73796144815304,
"volume_molar": 6.186582115613223,
"formula_full": "Na1 Mg14 Sb1 O16",
"formula_reduced": "NaMg14SbO16",
"formula_anonymous": "ABC14D16",
"energy": -196.58345623,
"energy_per_atom": -6.1432330071875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.59145623,
"band_gap": 7.1703,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.516000Z",
"spacegroup": 123
},
{
"id": "mp-1037756",
"created_at": "2022-09-04T14:47:26.176701Z",
"structure_string": "Y1 Mg30 Ni1 O32\n1.0\n8.594948 0.000000 0.000000\n0.000000 8.594948 0.000000\n0.000000 0.000000 8.559481\nY Mg Ni O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.254314 0.259931 Mg\n0.000000 0.254314 0.740069 Mg\n0.000000 0.745686 0.259931 Mg\n0.000000 0.745686 0.740069 Mg\n0.500000 0.250241 0.252062 Mg\n0.500000 0.250241 0.747938 Mg\n0.500000 0.749759 0.252062 Mg\n0.500000 0.749759 0.747938 Mg\n0.254314 0.000000 0.259931 Mg\n0.254314 0.000000 0.740069 Mg\n0.250241 0.500000 0.252062 Mg\n0.250241 0.500000 0.747938 Mg\n0.745686 0.000000 0.259931 Mg\n0.745686 0.000000 0.740069 Mg\n0.749759 0.500000 0.252062 Mg\n0.749759 0.500000 0.747938 Mg\n0.255930 0.255930 0.000000 Mg\n0.248093 0.248093 0.500000 Mg\n0.255930 0.744070 0.000000 Mg\n0.248093 0.751907 0.500000 Mg\n0.744070 0.255930 0.000000 Mg\n0.751907 0.248093 0.500000 Mg\n0.744070 0.744070 0.000000 Mg\n0.751907 0.751907 0.500000 Mg\n0.000000 0.000000 0.500000 Ni\n0.259259 0.000000 0.000000 O\n0.266977 0.000000 0.500000 O\n0.251837 0.500000 0.000000 O\n0.252570 0.500000 0.500000 O\n0.740741 0.000000 0.000000 O\n0.733023 0.000000 0.500000 O\n0.748163 0.500000 0.000000 O\n0.747430 0.500000 0.500000 O\n0.249257 0.249257 0.249173 O\n0.249257 0.249257 0.750827 O\n0.249257 0.750743 0.249173 O\n0.249257 0.750743 0.750827 O\n0.750743 0.249257 0.249173 O\n0.750743 0.249257 0.750827 O\n0.750743 0.750743 0.249173 O\n0.750743 0.750743 0.750827 O\n0.000000 0.000000 0.255540 O\n0.000000 0.000000 0.744460 O\n0.000000 0.500000 0.248172 O\n0.000000 0.500000 0.751828 O\n0.500000 0.000000 0.248172 O\n0.500000 0.000000 0.751828 O\n0.500000 0.500000 0.249015 O\n0.500000 0.500000 0.750985 O\n0.000000 0.259259 0.000000 O\n0.000000 0.266977 0.500000 O\n0.000000 0.740741 0.000000 O\n0.000000 0.733023 0.500000 O\n0.500000 0.251837 0.000000 O\n0.500000 0.252570 0.500000 O\n0.500000 0.748163 0.000000 O\n0.500000 0.747430 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Y",
"density": 3.646976721660456,
"density_atomic": 0.10121526924025548,
"volume": 632.3156622552937,
"volume_molar": 5.94983425445937,
"formula_full": "Y1 Mg30 Ni1 O32",
"formula_reduced": "YMg30NiO32",
"formula_anonymous": "ABC30D32",
"energy": -409.16531219,
"energy_per_atom": -6.39320800296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.64031219,
"band_gap": 7.1718,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.0000058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.477000Z",
"spacegroup": 123
},
{
"id": "mp-555144",
"created_at": "2022-09-04T14:46:33.421740Z",
"structure_string": "Ba8 Al8 F40\n1.0\n19.850392 0.000000 0.000000\n0.000000 5.248801 0.000000\n0.000000 4.899231 7.699625\nBa Al F\n8 8 40\ndirect\n0.459356 0.545665 0.240898 Ba\n0.269764 0.782222 0.478726 Ba\n0.540644 0.454335 0.759102 Ba\n0.769764 0.217778 0.021274 Ba\n0.959356 0.454335 0.259102 Ba\n0.730236 0.217778 0.521274 Ba\n0.230236 0.782222 0.978726 Ba\n0.040644 0.545665 0.740898 Ba\n0.131294 0.282361 0.469428 Al\n0.608078 0.918315 0.349914 Al\n0.391922 0.081685 0.650086 Al\n0.868706 0.717639 0.530572 Al\n0.891922 0.918315 0.849914 Al\n0.108078 0.081685 0.150086 Al\n0.368706 0.282361 0.969428 Al\n0.631294 0.717639 0.030572 Al\n0.154697 0.455282 0.585142 F\n0.159548 0.915051 0.642630 F\n0.711132 0.631783 0.143471 F\n0.340452 0.915051 0.142630 F\n0.454086 0.211793 0.055069 F\n0.383457 0.067607 0.457272 F\n0.018535 0.133193 0.118214 F\n0.899859 0.896425 0.652366 F\n0.981465 0.866807 0.881786 F\n0.845303 0.544718 0.414858 F\n0.288868 0.368217 0.856529 F\n0.381676 0.485733 0.515181 F\n0.399859 0.103575 0.847634 F\n0.404164 0.659034 0.785588 F\n0.345303 0.455282 0.085142 F\n0.302075 0.024427 0.685675 F\n0.788868 0.631783 0.643471 F\n0.481465 0.133193 0.618214 F\n0.881676 0.514267 0.984819 F\n0.659548 0.084949 0.857370 F\n0.904164 0.340966 0.714412 F\n0.095836 0.659034 0.285588 F\n0.197925 0.024427 0.185675 F\n0.802075 0.975573 0.814325 F\n0.954086 0.788207 0.444931 F\n0.618324 0.514267 0.484819 F\n0.045914 0.211793 0.555069 F\n0.518535 0.866807 0.381786 F\n0.118324 0.485733 0.015181 F\n0.600141 0.896425 0.152366 F\n0.616543 0.932393 0.542728 F\n0.840452 0.084949 0.357370 F\n0.211132 0.368217 0.356529 F\n0.116543 0.067607 0.957272 F\n0.545914 0.788207 0.944931 F\n0.883457 0.932393 0.042728 F\n0.595836 0.340966 0.214412 F\n0.697925 0.975573 0.314325 F\n0.100141 0.103575 0.347634 F\n0.654697 0.544718 0.914858 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"Al",
"F"
],
"chemical_system": "Al-Ba-F",
"density": 4.293819274395049,
"density_atomic": 0.06980543825701795,
"volume": 802.229760291921,
"volume_molar": 8.62703667560537,
"formula_full": "Ba8 Al8 F40",
"formula_reduced": "BaAlF5",
"formula_anonymous": "ABC5",
"energy": -348.06255938000004,
"energy_per_atom": -6.215402846071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.58255938,
"band_gap": 7.1755,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.732000Z",
"spacegroup": 14
}
]
}