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=10197",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10195",
"results": [
{
"id": "mp-1519810",
"created_at": "2022-09-04T14:43:00.518113Z",
"structure_string": "Na1 La1 Nb1 In1 O6\n1.0\n-0.000000 -4.106017 -4.106017\n4.106017 0.000000 -4.106017\n4.106017 -4.106017 -0.000000\nNa La Nb In O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Nb\n0.000000 -0.000000 0.000000 In\n0.742213 0.257787 0.257787 O\n0.257787 0.742213 0.742213 O\n0.742213 0.257787 0.742213 O\n0.257787 0.742213 0.257787 O\n0.742213 0.742213 0.257787 O\n0.257787 0.257787 0.742213 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"La",
"Nb",
"In",
"O"
],
"chemical_system": "In-La-Na-Nb-O",
"density": 5.584506309888637,
"density_atomic": 0.07222836348475299,
"volume": 138.44976568119176,
"volume_molar": 8.33763977121154,
"formula_full": "Na1 La1 Nb1 In1 O6",
"formula_reduced": "NaLaNbInO6",
"formula_anonymous": "ABCDE6",
"energy": -76.24141368,
"energy_per_atom": -7.624141367999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.11941368,
"band_gap": 2.6066000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.349000Z",
"spacegroup": 216
},
{
"id": "mp-1179937",
"created_at": "2022-09-04T14:47:45.108342Z",
"structure_string": "Pb2 Cl2 F2\n1.0\n5.822075 0.000000 0.000000\n0.000000 4.744616 0.000000\n0.000000 0.176858 5.825705\nPb Cl F\n2 2 2\ndirect\n0.754291 0.636356 0.740855 Pb\n0.254291 0.363644 0.259145 Pb\n0.254702 0.498759 0.760915 Cl\n0.754702 0.501241 0.239085 Cl\n0.242424 0.870716 0.264816 F\n0.742424 0.129284 0.735184 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pb",
"Cl",
"F"
],
"chemical_system": "Cl-F-Pb",
"density": 5.399764350075392,
"density_atomic": 0.037284119940337666,
"volume": 160.92642147920472,
"volume_molar": 16.152026035847637,
"formula_full": "Pb2 Cl2 F2",
"formula_reduced": "PbClF",
"formula_anonymous": "ABC",
"energy": -26.95915466,
"energy_per_atom": -4.493192443333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.807154659999995,
"band_gap": 2.6066000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.854000Z",
"spacegroup": 4
},
{
"id": "mp-1232115",
"created_at": "2022-09-04T14:39:25.265545Z",
"structure_string": "Lu4 Mg2 S8\n1.0\n-4.048509 4.048509 4.176328\n4.048509 -4.048509 4.176328\n4.048509 4.048509 -4.176328\nLu Mg S\n4 2 8\ndirect\n0.875000 0.757450 0.382451 Lu\n0.507450 0.125000 0.882450 Lu\n0.375000 0.492549 0.617549 Lu\n0.242549 0.625000 0.117549 Lu\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.507951 0.379976 0.259935 S\n0.751984 0.492049 0.872025 S\n0.120041 0.248016 0.740065 S\n0.620024 0.879959 0.127975 S\n0.242049 0.001984 0.372025 S\n0.998016 0.370041 0.240065 S\n0.629959 0.870024 0.627975 S\n0.129976 0.757951 0.759935 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Lu",
"Mg",
"S"
],
"chemical_system": "Lu-Mg-S",
"density": 6.094940714373763,
"density_atomic": 0.05113087517178871,
"volume": 273.8071654937065,
"volume_molar": 11.777894940712255,
"formula_full": "Lu4 Mg2 S8",
"formula_reduced": "Lu2MgS4",
"formula_anonymous": "AB2C4",
"energy": -83.25951812,
"energy_per_atom": -5.947108437142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.23551812,
"band_gap": 2.6067,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.976000Z",
"spacegroup": 122
},
{
"id": "mp-756686",
"created_at": "2022-09-04T14:46:41.666585Z",
"structure_string": "Al4 Ga4 O12\n1.0\n4.889231 0.000000 0.000000\n0.000000 5.009529 0.000000\n0.000000 0.000000 7.448018\nAl Ga O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.014015 0.957043 0.750000 Ga\n0.485985 0.457043 0.750000 Ga\n0.514015 0.542957 0.250000 Ga\n0.985985 0.042957 0.250000 Ga\n0.132061 0.420152 0.250000 O\n0.181007 0.185489 0.571448 O\n0.181007 0.185489 0.928552 O\n0.318993 0.685489 0.571448 O\n0.318993 0.685489 0.928552 O\n0.367939 0.920152 0.250000 O\n0.632061 0.079848 0.750000 O\n0.681007 0.314511 0.071448 O\n0.681007 0.314511 0.428552 O\n0.818993 0.814511 0.071448 O\n0.818993 0.814511 0.428552 O\n0.867939 0.579848 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Al",
"Ga",
"O"
],
"chemical_system": "Al-Ga-O",
"density": 5.268750946247227,
"density_atomic": 0.10963565771328435,
"volume": 182.42240177281883,
"volume_molar": 5.492866906265943,
"formula_full": "Al4 Ga4 O12",
"formula_reduced": "AlGaO3",
"formula_anonymous": "ABC3",
"energy": -141.2750267,
"energy_per_atom": -7.063751335000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.0310267,
"band_gap": 2.6071,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.96e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.087000Z",
"spacegroup": 62
},
{
"id": "mp-566368",
"created_at": "2022-09-04T14:46:30.835316Z",
"structure_string": "K8 Te4 W12 O48\n1.0\n7.407624 0.000000 0.000000\n0.000000 11.992032 0.000000\n0.000000 0.000000 12.857704\nK Te W O\n8 4 12 48\ndirect\n0.250000 0.044589 0.583316 K\n0.250000 0.544589 0.916684 K\n0.250000 0.437199 0.616864 K\n0.250000 0.937199 0.883136 K\n0.750000 0.062801 0.116864 K\n0.750000 0.955411 0.416684 K\n0.750000 0.455411 0.083316 K\n0.750000 0.562801 0.383136 K\n0.750000 0.505893 0.800254 Te\n0.250000 0.494107 0.199746 Te\n0.250000 0.994107 0.300254 Te\n0.750000 0.005893 0.699746 Te\n0.497834 0.752837 0.670370 W\n0.502166 0.747163 0.170370 W\n0.750000 0.795240 0.921526 W\n0.497834 0.252837 0.829630 W\n0.002166 0.252837 0.829630 W\n0.002166 0.752837 0.670370 W\n0.997834 0.247163 0.329630 W\n0.997834 0.747163 0.170370 W\n0.750000 0.295240 0.578474 W\n0.502166 0.247163 0.329630 W\n0.250000 0.704760 0.421526 W\n0.250000 0.204760 0.078474 W\n0.750000 0.441109 0.553489 O\n0.937661 0.420686 0.867520 O\n0.937661 0.920686 0.632480 O\n0.951789 0.887573 0.212195 O\n0.750000 0.118117 0.596610 O\n0.250000 0.381883 0.096610 O\n0.564403 0.762175 0.027443 O\n0.065833 0.197070 0.185872 O\n0.250000 0.776532 0.144875 O\n0.750000 0.723468 0.644875 O\n0.062339 0.079314 0.367520 O\n0.250000 0.558891 0.446511 O\n0.935597 0.762175 0.027443 O\n0.250000 0.058891 0.053489 O\n0.548211 0.387573 0.287805 O\n0.435597 0.737825 0.527443 O\n0.250000 0.276532 0.355125 O\n0.750000 0.618117 0.903390 O\n0.437661 0.579314 0.132480 O\n0.435597 0.237825 0.972557 O\n0.065833 0.697070 0.314128 O\n0.565833 0.302930 0.685872 O\n0.250000 0.308853 0.802488 O\n0.562339 0.420686 0.867520 O\n0.451789 0.612427 0.712195 O\n0.750000 0.941109 0.946511 O\n0.750000 0.223468 0.855125 O\n0.750000 0.691147 0.197512 O\n0.437661 0.079314 0.367520 O\n0.048211 0.112427 0.787805 O\n0.451789 0.112427 0.787805 O\n0.434167 0.697070 0.314128 O\n0.064403 0.737825 0.527443 O\n0.562339 0.920686 0.632480 O\n0.062339 0.579314 0.132480 O\n0.250000 0.881883 0.403390 O\n0.934167 0.802930 0.814128 O\n0.048211 0.612427 0.712195 O\n0.934167 0.302930 0.685872 O\n0.250000 0.808853 0.697512 O\n0.434167 0.197070 0.185872 O\n0.564403 0.262175 0.472557 O\n0.951789 0.387573 0.287805 O\n0.750000 0.191147 0.302488 O\n0.064403 0.237825 0.972557 O\n0.935597 0.262175 0.472557 O\n0.548211 0.887573 0.212195 O\n0.565833 0.802930 0.814128 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"K",
"Te",
"W",
"O"
],
"chemical_system": "K-O-Te-W",
"density": 5.520542245991529,
"density_atomic": 0.06303726527839884,
"volume": 1142.1815283708452,
"volume_molar": 9.553302690723838,
"formula_full": "K8 Te4 W12 O48",
"formula_reduced": "K2Te(WO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -569.08289064,
"energy_per_atom": -7.903929036666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.85089064,
"band_gap": 2.6071,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008815,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.987000Z",
"spacegroup": 62
},
{
"id": "mp-1224453",
"created_at": "2022-09-04T14:44:16.522418Z",
"structure_string": "Hf1 Tl2 Fe2 Mo6 O24\n1.0\n8.671148 0.000000 0.000000\n-1.569655 8.530603 0.000000\n-1.500972 -1.837429 8.342966\nHf Tl Fe Mo O\n1 2 2 6 24\ndirect\n0.500000 0.500000 0.000000 Hf\n0.839422 0.839106 0.837618 Tl\n0.160578 0.160894 0.162382 Tl\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.789956 0.351210 0.798204 Mo\n0.804170 0.790600 0.358808 Mo\n0.351383 0.804174 0.784143 Mo\n0.210044 0.648790 0.201796 Mo\n0.195830 0.209400 0.641192 Mo\n0.648617 0.195826 0.215857 Mo\n0.679551 0.504570 0.867210 O\n0.870923 0.676599 0.504602 O\n0.502413 0.871584 0.674483 O\n0.320449 0.495430 0.132790 O\n0.129077 0.323401 0.495398 O\n0.497587 0.128416 0.325517 O\n0.645851 0.185186 0.666425 O\n0.669502 0.647307 0.188897 O\n0.184998 0.666953 0.645171 O\n0.354149 0.814814 0.333575 O\n0.330498 0.352693 0.811103 O\n0.815002 0.333047 0.354829 O\n0.931660 0.446247 0.695481 O\n0.697308 0.930509 0.447963 O\n0.446915 0.701607 0.929232 O\n0.068340 0.553753 0.304519 O\n0.302692 0.069491 0.552037 O\n0.553085 0.298393 0.070768 O\n0.889237 0.293253 0.964378 O\n0.967680 0.890502 0.295311 O\n0.292178 0.967233 0.887146 O\n0.110763 0.706747 0.035622 O\n0.032320 0.109498 0.704689 O\n0.707822 0.032767 0.112854 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Hf",
"Tl",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Hf-Mo-O-Tl",
"density": 4.462792304466219,
"density_atomic": 0.05671412560333393,
"volume": 617.1302057056229,
"volume_molar": 10.618414188591476,
"formula_full": "Hf1 Tl2 Fe2 Mo6 O24",
"formula_reduced": "HfTl2Fe2(MoO4)6",
"formula_anonymous": "AB2C2D6E24",
"energy": -287.18989319,
"energy_per_atom": -8.205425519714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.97789319,
"band_gap": 2.6073,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0006125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.845000Z",
"spacegroup": 2
},
{
"id": "mp-1147603",
"created_at": "2022-09-04T14:39:12.223618Z",
"structure_string": "Li24 Zn12 P16 S64\n1.0\n9.325252 0.000000 0.000000\n-0.000471 11.594594 0.000000\n-0.010838 -0.013201 23.169920\nLi Zn P S\n24 12 16 64\ndirect\n0.747576 0.998878 0.121433 Li\n0.254603 0.250079 0.249490 Li\n0.249161 0.748734 0.247569 Li\n0.247921 0.247175 0.001547 Li\n0.501069 0.500308 0.749900 Li\n0.501821 0.001101 0.749151 Li\n0.503301 0.497809 0.500225 Li\n0.499699 0.001509 0.500755 Li\n0.002517 0.248669 0.625591 Li\n0.000817 0.749815 0.625215 Li\n0.508235 0.498666 0.249108 Li\n0.508159 0.000796 0.251954 Li\n0.995985 0.248321 0.377765 Li\n0.994015 0.748214 0.377234 Li\n0.502205 0.502918 0.000304 Li\n0.501470 0.997193 0.998399 Li\n0.994094 0.253680 0.123925 Li\n0.994721 0.749227 0.122814 Li\n0.996341 0.249544 0.872891 Li\n0.003182 0.752498 0.875168 Li\n0.505802 0.250522 0.376300 Li\n0.500138 0.747151 0.122917 Li\n0.504927 0.251140 0.125299 Li\n0.998952 0.997467 0.998725 Li\n0.500909 0.751774 0.875490 Zn\n0.505339 0.250538 0.874329 Zn\n0.499295 0.750397 0.625346 Zn\n0.500269 0.249285 0.624465 Zn\n0.999295 0.499579 0.749541 Zn\n0.999783 0.000414 0.750386 Zn\n0.504848 0.749584 0.376373 Zn\n0.998109 0.499430 0.501258 Zn\n0.997994 0.001786 0.500405 Zn\n0.988251 0.498965 0.250009 Zn\n0.994764 0.999939 0.250334 Zn\n0.991517 0.502137 0.000295 Zn\n0.750103 0.750000 0.750107 P\n0.750023 0.250317 0.749628 P\n0.749912 0.749705 0.500393 P\n0.750304 0.253777 0.500919 P\n0.250376 0.500018 0.624904 P\n0.250078 0.999691 0.625005 P\n0.751623 0.754469 0.250200 P\n0.746124 0.249599 0.249904 P\n0.249737 0.501193 0.372501 P\n0.249341 0.998564 0.376502 P\n0.746666 0.745748 0.001731 P\n0.752962 0.246401 0.997703 P\n0.246428 0.499553 0.125136 P\n0.253565 0.005302 0.126090 P\n0.252900 0.499309 0.875092 P\n0.247807 0.996520 0.874573 P\n0.869562 0.642722 0.947751 S\n0.872385 0.143542 0.946439 S\n0.864683 0.638598 0.697919 S\n0.864586 0.138650 0.697860 S\n0.364607 0.387199 0.822942 S\n0.372010 0.892394 0.822468 S\n0.862567 0.637072 0.448410 S\n0.863068 0.139118 0.448915 S\n0.364380 0.388670 0.572803 S\n0.364356 0.888178 0.572898 S\n0.865033 0.642530 0.197838 S\n0.871666 0.140448 0.196581 S\n0.368903 0.393672 0.321324 S\n0.367432 0.887187 0.322621 S\n0.366528 0.392610 0.074174 S\n0.368365 0.898103 0.075394 S\n0.634614 0.353892 0.694170 S\n0.636522 0.854043 0.694009 S\n0.638769 0.356165 0.446493 S\n0.636944 0.855196 0.444527 S\n0.136412 0.103787 0.569026 S\n0.136737 0.604572 0.569017 S\n0.638766 0.354669 0.195399 S\n0.630302 0.854828 0.196162 S\n0.130471 0.103129 0.319706 S\n0.125127 0.606900 0.318585 S\n0.628300 0.353296 0.946339 S\n0.636863 0.852382 0.944938 S\n0.125108 0.106045 0.074312 S\n0.128338 0.603513 0.071454 S\n0.137390 0.104039 0.818900 S\n0.134243 0.601459 0.820386 S\n0.864654 0.861326 0.802107 S\n0.863136 0.362557 0.801734 S\n0.865087 0.860875 0.552093 S\n0.871415 0.359688 0.553924 S\n0.364471 0.611456 0.677137 S\n0.364064 0.111597 0.676901 S\n0.869053 0.860799 0.303703 S\n0.872483 0.354156 0.302195 S\n0.364610 0.610686 0.425163 S\n0.365224 0.106010 0.425914 S\n0.865760 0.857383 0.052271 S\n0.862858 0.360116 0.051363 S\n0.366721 0.605218 0.177360 S\n0.373009 0.108529 0.180246 S\n0.365224 0.610532 0.927225 S\n0.368693 0.111228 0.926343 S\n0.635282 0.646332 0.805738 S\n0.637058 0.145518 0.805398 S\n0.634246 0.646383 0.555681 S\n0.637619 0.146703 0.556395 S\n0.136389 0.396081 0.680801 S\n0.135147 0.896158 0.680697 S\n0.634994 0.648911 0.304542 S\n0.636641 0.145671 0.304274 S\n0.133251 0.399553 0.428059 S\n0.127864 0.894510 0.428800 S\n0.633885 0.641079 0.054385 S\n0.631065 0.145024 0.052479 S\n0.124613 0.394388 0.180385 S\n0.126148 0.897007 0.179415 S\n0.130504 0.395880 0.930782 S\n0.138764 0.894630 0.929432 S\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.3194296345410383,
"density_atomic": 0.046303874499964225,
"volume": 2505.189927466861,
"volume_molar": 13.00569514977554,
"formula_full": "Li24 Zn12 P16 S64",
"formula_reduced": "Li6Zn3(PS4)4",
"formula_anonymous": "A3B4C6D16",
"energy": -529.2104012799999,
"energy_per_atom": -4.562158631724137,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.01840128,
"band_gap": 2.6073000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0568254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.446000Z",
"spacegroup": 1
},
{
"id": "mp-25993",
"created_at": "2022-09-04T14:46:29.336023Z",
"structure_string": "Li12 Fe8 P12 O48\n1.0\n8.736508 0.000000 0.000000\n0.000000 8.677536 0.000000\n0.000000 8.595844 12.190975\nLi Fe P O\n12 8 12 48\ndirect\n0.921252 0.375773 0.699958 Li\n0.078748 0.624227 0.300042 Li\n0.701470 0.672233 0.240452 Li\n0.774698 0.972399 0.819943 Li\n0.274698 0.027601 0.680057 Li\n0.201470 0.327767 0.259548 Li\n0.578748 0.375773 0.199958 Li\n0.421252 0.624227 0.800042 Li\n0.798530 0.672233 0.740452 Li\n0.298530 0.327767 0.759548 Li\n0.225302 0.027601 0.180057 Li\n0.725302 0.972399 0.319943 Li\n0.531140 0.360090 0.394541 Fe\n0.031140 0.639910 0.105459 Fe\n0.459424 0.862040 0.892640 Fe\n0.959424 0.137960 0.607360 Fe\n0.040576 0.862040 0.392640 Fe\n0.540576 0.137960 0.107360 Fe\n0.968860 0.360090 0.894541 Fe\n0.468860 0.639910 0.605459 Fe\n0.115717 0.747446 0.648989 P\n0.397438 0.046293 0.350892 P\n0.252425 0.457283 0.006951 P\n0.747575 0.542717 0.993049 P\n0.602562 0.953707 0.649108 P\n0.884283 0.252554 0.351011 P\n0.102562 0.046293 0.850892 P\n0.384283 0.747446 0.148989 P\n0.752425 0.542717 0.493049 P\n0.615717 0.252554 0.851011 P\n0.897438 0.953707 0.149108 P\n0.247575 0.457283 0.506951 P\n0.832263 0.737787 0.433081 O\n0.408281 0.825962 0.027987 O\n0.217500 0.673544 0.184100 O\n0.372895 0.467661 0.431566 O\n0.591224 0.096472 0.831869 O\n0.688728 0.523691 0.402811 O\n0.889460 0.772670 0.150320 O\n0.866941 0.382204 0.569527 O\n0.133059 0.617796 0.430473 O\n0.110540 0.227330 0.849680 O\n0.311272 0.476309 0.597189 O\n0.408776 0.903528 0.168131 O\n0.627105 0.532339 0.568434 O\n0.782500 0.326456 0.815900 O\n0.591719 0.174038 0.972013 O\n0.020586 0.911622 0.236272 O\n0.735594 0.970108 0.186864 O\n0.979414 0.088378 0.763728 O\n0.943121 0.129572 0.038573 O\n0.496032 0.413529 0.780606 O\n0.996032 0.586471 0.719394 O\n0.443121 0.870428 0.461427 O\n0.332263 0.262213 0.066919 O\n0.235594 0.029892 0.313136 O\n0.091719 0.825962 0.527987 O\n0.520586 0.088378 0.263728 O\n0.282500 0.673544 0.684100 O\n0.127105 0.467661 0.931566 O\n0.811272 0.523691 0.902811 O\n0.610540 0.772670 0.650320 O\n0.908776 0.096472 0.331869 O\n0.633059 0.382204 0.069527 O\n0.366941 0.617796 0.930473 O\n0.091224 0.903528 0.668131 O\n0.389460 0.227330 0.349680 O\n0.188728 0.476309 0.097189 O\n0.872895 0.532339 0.068434 O\n0.717500 0.326456 0.315900 O\n0.479414 0.911622 0.736272 O\n0.908281 0.174038 0.472013 O\n0.264406 0.029892 0.813136 O\n0.667737 0.737787 0.933081 O\n0.556879 0.129572 0.538573 O\n0.003968 0.413529 0.280606 O\n0.503968 0.586471 0.219394 O\n0.056879 0.870428 0.961427 O\n0.167737 0.262213 0.566919 O\n0.764406 0.970108 0.686864 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.999970411022088,
"density_atomic": 0.08655999911444835,
"volume": 924.2144272000879,
"volume_molar": 6.9571867162771275,
"formula_full": "Li12 Fe8 P12 O48",
"formula_reduced": "Li3Fe2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -593.70275576,
"energy_per_atom": -7.421284447,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -542.67875576,
"band_gap": 2.6074,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0018336,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.359000Z",
"spacegroup": 14
},
{
"id": "mp-757250",
"created_at": "2022-09-04T14:46:31.282409Z",
"structure_string": "Li12 Mn6 Si12 O36\n1.0\n7.227428 0.000000 0.000000\n0.000000 10.081343 0.000000\n0.000000 0.000000 10.304252\nLi Mn Si O\n12 6 12 36\ndirect\n0.782202 0.243901 0.000000 Li\n0.761480 0.762617 0.000000 Li\n0.286400 0.451752 0.233396 Li\n0.222248 0.041289 0.237689 Li\n0.777752 0.541289 0.262311 Li\n0.713600 0.951752 0.266604 Li\n0.238520 0.262617 0.500000 Li\n0.217798 0.743901 0.500000 Li\n0.713600 0.951752 0.733396 Li\n0.777752 0.541289 0.737689 Li\n0.222248 0.041289 0.762311 Li\n0.286400 0.451752 0.766604 Li\n0.251724 0.246698 0.000000 Mn\n0.981449 0.011883 0.000000 Mn\n0.521829 0.480064 0.000000 Mn\n0.018551 0.511883 0.500000 Mn\n0.478171 0.980064 0.500000 Mn\n0.748276 0.746698 0.500000 Mn\n0.988021 0.527121 0.000000 Si\n0.512807 0.968667 0.000000 Si\n0.024854 0.747539 0.224810 Si\n0.474282 0.748871 0.224992 Si\n0.525718 0.248871 0.275008 Si\n0.975146 0.247539 0.275190 Si\n0.487193 0.468667 0.500000 Si\n0.011979 0.027121 0.500000 Si\n0.975146 0.247539 0.724810 Si\n0.525718 0.248871 0.724992 Si\n0.474282 0.748871 0.775008 Si\n0.024854 0.747539 0.775190 Si\n0.302881 0.025216 0.000000 O\n0.687820 0.068522 0.000000 O\n0.196549 0.469641 0.000000 O\n0.812014 0.428372 0.000000 O\n0.042431 0.188125 0.136425 O\n0.552601 0.862822 0.121344 O\n0.949424 0.630538 0.123546 O\n0.449076 0.309112 0.139338 O\n0.942524 0.888039 0.173297 O\n0.543503 0.602974 0.179019 O\n0.751031 0.256000 0.278545 O\n0.248969 0.756000 0.221455 O\n0.456497 0.102974 0.320981 O\n0.057476 0.388039 0.326703 O\n0.550924 0.809112 0.360662 O\n0.050576 0.130538 0.376454 O\n0.447399 0.362822 0.378656 O\n0.957569 0.688125 0.363575 O\n0.697119 0.525216 0.500000 O\n0.312180 0.568522 0.500000 O\n0.187986 0.928372 0.500000 O\n0.803451 0.969641 0.500000 O\n0.957569 0.688125 0.636425 O\n0.447399 0.362822 0.621344 O\n0.050576 0.130538 0.623546 O\n0.550924 0.809112 0.639338 O\n0.057476 0.388039 0.673297 O\n0.456497 0.102974 0.679019 O\n0.248969 0.756000 0.778545 O\n0.751031 0.256000 0.721455 O\n0.543503 0.602974 0.820981 O\n0.942524 0.888039 0.826703 O\n0.449076 0.309112 0.860662 O\n0.949424 0.630538 0.876454 O\n0.552601 0.862822 0.878656 O\n0.042431 0.188125 0.863575 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.932576245439255,
"density_atomic": 0.08790737247596854,
"volume": 750.7902709530147,
"volume_molar": 6.850552565026658,
"formula_full": "Li12 Mn6 Si12 O36",
"formula_reduced": "Li2Mn(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -504.2892907,
"energy_per_atom": -7.640746828787878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -469.5492907,
"band_gap": 2.6074,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.345000Z",
"spacegroup": 31
},
{
"id": "mp-1358881",
"created_at": "2022-09-04T14:40:54.719856Z",
"structure_string": "Mg4 Bi4 As4 O20\n1.0\n7.094212 0.000000 0.000000\n0.000000 7.496254 0.000000\n0.000000 0.000000 8.970624\nMg Bi As O\n4 4 4 20\ndirect\n0.585579 0.196034 0.562587 Mg\n0.914421 0.803966 0.062587 Mg\n0.085579 0.303966 0.437413 Mg\n0.414421 0.696034 0.937413 Mg\n0.531588 0.962429 0.226522 Bi\n0.968412 0.037571 0.726522 Bi\n0.031588 0.537571 0.773478 Bi\n0.468412 0.462429 0.273478 Bi\n0.105259 0.777811 0.400955 As\n0.394741 0.222189 0.900955 As\n0.605259 0.722189 0.599045 As\n0.894741 0.277811 0.099045 As\n0.305284 0.757281 0.287169 O\n0.194716 0.242719 0.787169 O\n0.805284 0.742719 0.712831 O\n0.694716 0.257281 0.212831 O\n0.926057 0.828678 0.282065 O\n0.573943 0.171322 0.782065 O\n0.426057 0.671322 0.717935 O\n0.073943 0.328678 0.217935 O\n0.092992 0.575489 0.490073 O\n0.407008 0.424511 0.990073 O\n0.592992 0.924511 0.509927 O\n0.907008 0.075489 0.009927 O\n0.143958 0.949302 0.525627 O\n0.356042 0.050698 0.025627 O\n0.643958 0.550698 0.474373 O\n0.856042 0.449302 0.974373 O\n0.372662 0.266350 0.428300 O\n0.127338 0.733650 0.928300 O\n0.872662 0.233650 0.571700 O\n0.627338 0.766350 0.071700 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Bi",
"As",
"O"
],
"chemical_system": "As-Bi-Mg-O",
"density": 5.405028457194705,
"density_atomic": 0.06707780897111967,
"volume": 477.05791961358767,
"volume_molar": 8.977843570580593,
"formula_full": "Mg4 Bi4 As4 O20",
"formula_reduced": "MgBiAsO5",
"formula_anonymous": "ABCD5",
"energy": -204.19807877,
"energy_per_atom": -6.3811899615625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.45807877,
"band_gap": 2.6074,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.006000Z",
"spacegroup": 19
},
{
"id": "mp-1199278",
"created_at": "2022-09-04T14:48:04.681347Z",
"structure_string": "Nd8 Mo8 Cl8 O32\n1.0\n7.034529 0.000000 0.000000\n0.000000 7.553262 0.000000\n0.000000 0.000000 20.176513\nNd Mo Cl O\n8 8 8 32\ndirect\n0.472795 0.000000 0.611080 Nd\n0.527205 0.000000 0.388920 Nd\n0.027205 0.000000 0.111080 Nd\n0.972795 0.000000 0.888920 Nd\n0.230540 0.500000 0.859772 Nd\n0.769460 0.500000 0.140228 Nd\n0.269460 0.500000 0.359772 Nd\n0.730540 0.500000 0.640228 Nd\n0.417506 0.000000 0.817855 Mo\n0.582494 0.000000 0.182145 Mo\n0.082494 0.000000 0.317855 Mo\n0.917506 0.000000 0.682145 Mo\n0.288211 0.500000 0.567817 Mo\n0.711789 0.500000 0.432183 Mo\n0.211789 0.500000 0.067817 Mo\n0.788211 0.500000 0.932183 Mo\n0.241403 0.000000 0.991622 Cl\n0.758597 0.000000 0.008378 Cl\n0.258597 0.000000 0.491622 Cl\n0.741403 0.000000 0.508378 Cl\n0.465191 0.500000 0.744781 Cl\n0.534809 0.500000 0.255219 Cl\n0.034809 0.500000 0.244781 Cl\n0.965191 0.500000 0.755219 Cl\n0.140953 0.000000 0.641973 O\n0.859047 0.000000 0.358027 O\n0.359047 0.000000 0.141973 O\n0.640953 0.000000 0.858027 O\n0.458185 0.000000 0.730994 O\n0.541815 0.000000 0.269006 O\n0.041815 0.000000 0.230994 O\n0.958185 0.000000 0.769006 O\n0.270476 0.814574 0.843964 O\n0.729524 0.814574 0.156036 O\n0.229524 0.185426 0.343964 O\n0.770476 0.185426 0.656036 O\n0.729524 0.185426 0.156036 O\n0.270476 0.185426 0.843964 O\n0.770476 0.814574 0.656036 O\n0.229524 0.814574 0.343964 O\n0.055199 0.500000 0.601096 O\n0.944801 0.500000 0.398904 O\n0.444801 0.500000 0.101096 O\n0.555199 0.500000 0.898904 O\n0.223494 0.500000 0.979783 O\n0.776506 0.500000 0.020217 O\n0.276506 0.500000 0.479783 O\n0.723494 0.500000 0.520217 O\n0.428919 0.685479 0.597523 O\n0.571081 0.685479 0.402477 O\n0.071081 0.314521 0.097523 O\n0.928919 0.314521 0.902477 O\n0.571081 0.314521 0.402477 O\n0.428919 0.314521 0.597523 O\n0.928919 0.685479 0.902477 O\n0.071081 0.685479 0.097523 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Nd",
"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-Mo-Nd-O",
"density": 4.208552691801013,
"density_atomic": 0.05223629209994206,
"volume": 1072.0515899722927,
"volume_molar": 11.528652815705271,
"formula_full": "Nd8 Mo8 Cl8 O32",
"formula_reduced": "NdMoClO4",
"formula_anonymous": "ABCD4",
"energy": -447.59611435,
"energy_per_atom": -7.99278775625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.08411435,
"band_gap": 2.6074,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002274,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.968000Z",
"spacegroup": 55
},
{
"id": "mp-754832",
"created_at": "2022-09-04T14:39:41.293752Z",
"structure_string": "Li3 Co5 O1 F11\n1.0\n5.180601 -0.041122 0.057058\n-2.552105 1.551556 4.680204\n2.700577 -7.623018 4.720496\nLi Co O F\n3 5 1 11\ndirect\n0.022482 0.035200 0.999390 Li\n0.530531 0.298901 0.266230 Li\n0.508408 0.764303 0.760959 Li\n0.978071 0.495422 0.498020 Co\n0.312762 0.771829 0.146084 Co\n0.303086 0.232603 0.647615 Co\n0.770910 0.004755 0.401102 Co\n0.808510 0.507415 0.906521 Co\n0.602823 0.253865 0.457060 O\n0.079652 0.854774 0.352224 F\n0.223586 0.423944 0.288688 F\n0.208031 0.898643 0.802816 F\n0.406955 0.159272 0.042144 F\n0.377234 0.638198 0.542606 F\n0.098082 0.346564 0.847067 F\n0.911955 0.599672 0.103104 F\n0.596040 0.749821 0.950672 F\n0.709500 0.002332 0.195112 F\n0.709020 0.506285 0.709090 F\n0.892119 0.080602 0.608373 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.031251095596689,
"density_atomic": 0.08983560661118202,
"volume": 222.6288746127369,
"volume_molar": 6.70351210079146,
"formula_full": "Li3 Co5 O1 F11",
"formula_reduced": "Li3Co5OF11",
"formula_anonymous": "AB3C5D11",
"energy": -115.94034451,
"energy_per_atom": -5.7970172255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.98134451,
"band_gap": 2.6076,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.053000Z",
"spacegroup": 1
}
]
}