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=is_gap_direct&page=10222",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10220",
"results": [
{
"id": "mp-1181939",
"created_at": "2022-09-04T14:41:36.294121Z",
"structure_string": "Co8 Br8 O8\n1.0\n5.818007 0.000000 0.000000\n-0.003354 6.399702 0.000000\n-0.157806 -0.022389 12.650921\nCo Br O\n8 8 8\ndirect\n0.210827 0.631523 0.996004 Co\n0.723676 0.380671 0.504546 Co\n0.789462 0.867863 0.498926 Co\n0.288214 0.131131 0.004143 Co\n0.789117 0.368773 0.003875 Co\n0.290783 0.631803 0.493747 Co\n0.214956 0.132343 0.501038 Co\n0.711720 0.869028 0.995566 Co\n0.930859 0.582999 0.359578 Br\n0.433984 0.411201 0.142232 Br\n0.064660 0.909461 0.858263 Br\n0.560099 0.084787 0.642394 Br\n0.058377 0.412669 0.639064 Br\n0.565505 0.588860 0.857747 Br\n0.934878 0.090535 0.141857 Br\n0.429680 0.907965 0.356579 Br\n0.889419 0.642182 0.048843 O\n0.400807 0.357111 0.453173 O\n0.114008 0.859000 0.545855 O\n0.609864 0.141571 0.951335 O\n0.110409 0.357953 0.951153 O\n0.607702 0.642489 0.549445 O\n0.880982 0.139577 0.455932 O\n0.390014 0.858501 0.048700 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"Br",
"O"
],
"chemical_system": "Br-Co-O",
"density": 4.366732232094547,
"density_atomic": 0.050951280939735326,
"volume": 471.0382066426743,
"volume_molar": 11.819409932250633,
"formula_full": "Co8 Br8 O8",
"formula_reduced": "CoBrO",
"formula_anonymous": "ABC",
"energy": -129.82604364,
"energy_per_atom": -5.409418485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.95404363999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.828000Z",
"spacegroup": 1
},
{
"id": "mp-1187001",
"created_at": "2022-09-04T14:41:36.831609Z",
"structure_string": "Sm2 Tl1 In1\n1.0\n0.000000 3.854245 3.854245\n3.854245 0.000000 3.854245\n3.854245 3.854245 0.000000\nSm Tl In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Tl",
"In"
],
"chemical_system": "In-Sm-Tl",
"density": 8.989544930148355,
"density_atomic": 0.034931082352812275,
"volume": 114.51119549056753,
"volume_molar": 17.240063446001873,
"formula_full": "Sm2 Tl1 In1",
"formula_reduced": "Sm2TlIn",
"formula_anonymous": "ABC2",
"energy": -16.27288739,
"energy_per_atom": -4.0682218475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.27288739,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.549000Z",
"spacegroup": 225
},
{
"id": "mp-722787",
"created_at": "2022-09-04T14:41:36.349104Z",
"structure_string": "K8 P8 H14 Ru4 O36\n1.0\n9.413162 0.000000 0.000000\n0.000000 9.230393 0.000000\n0.000000 9.120088 10.462426\nK P H Ru O\n8 8 14 4 36\ndirect\n0.774361 0.209878 0.652202 K\n0.622411 0.625689 0.218622 K\n0.122411 0.374311 0.281378 K\n0.274361 0.790122 0.847798 K\n0.725639 0.209878 0.152202 K\n0.877589 0.625689 0.718622 K\n0.377589 0.374311 0.781378 K\n0.225639 0.790122 0.347798 K\n0.285572 0.820699 0.077106 P\n0.367235 0.244593 0.537399 P\n0.867235 0.755407 0.962601 P\n0.785572 0.179301 0.422894 P\n0.214428 0.820699 0.577106 P\n0.132765 0.244593 0.037399 P\n0.632765 0.755407 0.462601 P\n0.714428 0.179301 0.922894 P\n0.500000 0.500000 0.500000 H\n0.898173 0.554034 0.368868 H\n0.126648 0.270157 0.633319 H\n0.628258 0.988527 0.899069 H\n0.128258 0.011473 0.600931 H\n0.626648 0.729843 0.866681 H\n0.398173 0.445966 0.131132 H\n0.000000 0.500000 0.000000 H\n0.601827 0.554034 0.868868 H\n0.373352 0.270157 0.133319 H\n0.871742 0.988527 0.399069 H\n0.371742 0.011473 0.100931 H\n0.873352 0.729843 0.366681 H\n0.101827 0.445966 0.631132 H\n0.963803 0.893903 0.106797 Ru\n0.036197 0.106097 0.893203 Ru\n0.463803 0.106097 0.393203 Ru\n0.536197 0.893903 0.606797 Ru\n0.067321 0.316783 0.668518 O\n0.593409 0.110602 0.879694 O\n0.388198 0.417348 0.531862 O\n0.239685 0.995818 0.937344 O\n0.157591 0.757308 0.169259 O\n0.896151 0.689284 0.098093 O\n0.978774 0.916661 0.868124 O\n0.213244 0.175438 0.581690 O\n0.347463 0.658351 0.089228 O\n0.847463 0.341649 0.410772 O\n0.713244 0.824562 0.918310 O\n0.396151 0.310716 0.401907 O\n0.478774 0.083339 0.631876 O\n0.657591 0.242692 0.330741 O\n0.739685 0.004182 0.562656 O\n0.888198 0.582652 0.968138 O\n0.093409 0.889398 0.620306 O\n0.567321 0.683217 0.831482 O\n0.432679 0.316783 0.168518 O\n0.906591 0.110602 0.379694 O\n0.111802 0.417348 0.031862 O\n0.260315 0.995818 0.437344 O\n0.342409 0.757308 0.669259 O\n0.521226 0.916661 0.368124 O\n0.603849 0.689284 0.598093 O\n0.286756 0.175438 0.081690 O\n0.152537 0.658351 0.589228 O\n0.652537 0.341649 0.910772 O\n0.786756 0.824562 0.418310 O\n0.021226 0.083339 0.131876 O\n0.103849 0.310716 0.901907 O\n0.842409 0.242692 0.830741 O\n0.760315 0.004182 0.062656 O\n0.611802 0.582652 0.468138 O\n0.406591 0.889398 0.120306 O\n0.932679 0.683217 0.331482 O\n",
"nsites": 70,
"nelements": 5,
"elements": [
"K",
"P",
"H",
"Ru",
"O"
],
"chemical_system": "H-K-O-P-Ru",
"density": 2.8403790460274596,
"density_atomic": 0.07700340250896871,
"volume": 909.0507395676052,
"volume_molar": 7.820616445226029,
"formula_full": "K8 P8 H14 Ru4 O36",
"formula_reduced": "K4P4H7(RuO9)2",
"formula_anonymous": "A2B4C4D7E18",
"energy": -460.26075272,
"energy_per_atom": -6.575153610285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.52875272,
"band_gap": 0.4534999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0008197,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.871000Z",
"spacegroup": 14
},
{
"id": "mp-1205537",
"created_at": "2022-09-04T14:41:36.370801Z",
"structure_string": "Rb3 Ru1 F6\n1.0\n-4.195433 -7.068452 0.687882\n-2.906821 6.274339 -0.484426\n0.302519 1.004290 -7.171971\nRb Ru F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Ru\n0.080319 0.266191 0.792799 F\n0.919681 0.733809 0.207201 F\n0.812674 0.747655 0.806787 F\n0.187326 0.252345 0.193213 F\n0.771058 0.010466 0.044106 F\n0.228942 0.989534 0.955894 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Ru",
"F"
],
"chemical_system": "F-Rb-Ru",
"density": 2.3592688102691013,
"density_atomic": 0.03013560806243134,
"volume": 331.83335737852707,
"volume_molar": 19.98347186996875,
"formula_full": "Rb3 Ru1 F6",
"formula_reduced": "Rb3RuF6",
"formula_anonymous": "AB3C6",
"energy": -49.13620997,
"energy_per_atom": -4.913620997000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.364209970000005,
"band_gap": 0.2794,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9989706,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.481000Z",
"spacegroup": 2
},
{
"id": "mp-1218731",
"created_at": "2022-09-04T14:41:36.382798Z",
"structure_string": "Sr5 Ce1 Nd3 Cu4 Pb1 O18\n1.0\n2.739493 -15.175804 0.000000\n2.739493 15.175804 0.000000\n0.000000 0.000000 5.476209\nSr Ce Nd Cu Pb O\n5 1 3 4 1 18\ndirect\n0.912171 0.087829 0.500000 Sr\n0.412180 0.587820 0.000000 Sr\n0.587968 0.412032 0.000000 Sr\n0.087260 0.912740 0.500000 Sr\n0.000032 0.999968 0.000000 Sr\n0.709138 0.290862 0.000000 Ce\n0.293143 0.706857 0.000000 Nd\n0.793135 0.206865 0.500000 Nd\n0.206119 0.793881 0.500000 Nd\n0.857794 0.142206 0.000000 Cu\n0.354096 0.645904 0.500000 Cu\n0.646576 0.353424 0.500000 Cu\n0.142885 0.857115 0.000000 Cu\n0.499987 0.500013 0.500000 Pb\n0.923329 0.076671 0.000000 O\n0.429936 0.570064 0.500000 O\n0.570142 0.429858 0.500000 O\n0.076711 0.923289 0.000000 O\n0.102717 0.403865 0.746657 O\n0.596135 0.897283 0.253343 O\n0.596135 0.897283 0.746657 O\n0.102717 0.403865 0.253343 O\n0.407212 0.104641 0.749360 O\n0.895359 0.592788 0.250640 O\n0.895359 0.592788 0.749360 O\n0.407212 0.104641 0.250640 O\n0.993179 0.496013 0.755542 O\n0.503987 0.006821 0.244458 O\n0.503987 0.006821 0.755542 O\n0.993179 0.496013 0.244458 O\n0.500020 0.499980 0.000000 O\n0.000200 0.999800 0.500000 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Sr",
"Ce",
"Nd",
"Cu",
"Pb",
"O"
],
"chemical_system": "Ce-Cu-Nd-O-Pb-Sr",
"density": 6.419594883608028,
"density_atomic": 0.07027778484148443,
"volume": 455.33592261306796,
"volume_molar": 8.569053184563632,
"formula_full": "Sr5 Ce1 Nd3 Cu4 Pb1 O18",
"formula_reduced": "Sr5CeNd3Cu4PbO18",
"formula_anonymous": "ABC3D4E5F18",
"energy": -221.30675216,
"energy_per_atom": -6.915836005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.94075216,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2898547,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.935000Z",
"spacegroup": 38
},
{
"id": "mp-557355",
"created_at": "2022-09-04T14:41:36.299853Z",
"structure_string": "Rb4 Si2 P8 O26\n1.0\n4.927695 0.000000 0.000000\n1.119869 7.799295 0.000000\n1.705011 1.427087 15.301883\nRb Si P O\n4 2 8 26\ndirect\n0.725420 0.696525 0.972203 Rb\n0.274580 0.303475 0.027797 Rb\n0.321891 0.257311 0.510684 Rb\n0.678109 0.742689 0.489316 Rb\n0.455220 0.056904 0.758400 Si\n0.544780 0.943097 0.241600 Si\n0.682750 0.319077 0.210756 P\n0.317250 0.680923 0.789244 P\n0.106645 0.794220 0.150059 P\n0.328006 0.597648 0.305545 P\n0.979988 0.089306 0.336558 P\n0.020012 0.910694 0.663442 P\n0.893355 0.205780 0.849941 P\n0.671994 0.402352 0.694455 P\n0.805575 0.276563 0.935681 O\n0.289696 0.017797 0.327542 O\n0.512430 0.590616 0.711560 O\n0.487570 0.409384 0.288440 O\n0.459461 0.274769 0.710752 O\n0.798726 0.870878 0.156888 O\n0.549370 0.161742 0.194487 O\n0.194425 0.723437 0.064319 O\n0.283707 0.928754 0.172707 O\n0.716293 0.071246 0.827293 O\n0.738174 0.437497 0.132005 O\n0.450630 0.838258 0.805513 O\n0.201274 0.129122 0.843112 O\n0.710304 0.982203 0.672458 O\n0.182604 0.580873 0.394609 O\n0.115751 0.846883 0.576647 O\n0.869861 0.362106 0.771006 O\n0.046137 0.751490 0.741805 O\n0.817396 0.419127 0.605391 O\n0.540539 0.725231 0.289248 O\n0.261826 0.562503 0.867995 O\n0.953863 0.248510 0.258195 O\n0.884249 0.153117 0.423353 O\n0.806105 0.956027 0.310844 O\n0.193895 0.043973 0.689156 O\n0.130139 0.637894 0.228994 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Rb",
"Si",
"P",
"O"
],
"chemical_system": "O-P-Rb-Si",
"density": 2.998158605460987,
"density_atomic": 0.06801676114963219,
"volume": 588.0903372038365,
"volume_molar": 8.85390697559342,
"formula_full": "Rb4 Si2 P8 O26",
"formula_reduced": "Rb2SiP4O13",
"formula_anonymous": "AB2C4D13",
"energy": -296.20291906,
"energy_per_atom": -7.4050729765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.34091906,
"band_gap": 5.1986,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0065954,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.776000Z",
"spacegroup": 2
},
{
"id": "mp-1232976",
"created_at": "2022-09-04T14:41:36.302867Z",
"structure_string": "Sr2 Li1 Pr2 Fe2 Ru2 O12\n1.0\n0.060082 -5.736705 -0.112289\n-5.630161 0.056060 0.062802\n0.092068 -0.155838 -8.125614\nSr Li Pr Fe Ru O\n2 1 2 2 2 12\ndirect\n0.442121 0.501775 0.689039 Sr\n0.977124 0.011057 0.261701 Sr\n0.729786 0.464828 0.888181 Li\n0.026848 0.984672 0.759656 Pr\n0.475003 0.477299 0.247658 Pr\n0.049275 0.499912 0.023804 Fe\n0.499807 0.003131 0.497097 Fe\n0.984129 0.510613 0.500639 Ru\n0.514117 0.992873 0.000380 Ru\n0.984649 0.408748 0.743957 O\n0.484276 0.081710 0.756807 O\n0.027694 0.575075 0.264892 O\n0.516943 0.903043 0.247634 O\n0.241965 0.257623 0.460252 O\n0.739372 0.267663 0.059768 O\n0.790843 0.780095 0.957931 O\n0.234675 0.770623 0.537080 O\n0.759201 0.780757 0.547838 O\n0.294650 0.727670 0.942035 O\n0.253819 0.214082 0.053291 O\n0.711797 0.286751 0.452030 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Sr",
"Li",
"Pr",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Li-O-Pr-Ru-Sr",
"density": 6.1399052601035695,
"density_atomic": 0.08006470986041687,
"volume": 262.28784237913254,
"volume_molar": 7.521591935446807,
"formula_full": "Sr2 Li1 Pr2 Fe2 Ru2 O12",
"formula_reduced": "Sr2LiPr2Fe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -158.43462702,
"energy_per_atom": -7.544506048571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.67862702,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9972393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.180000Z",
"spacegroup": 1
},
{
"id": "mp-30782",
"created_at": "2022-09-04T14:41:36.317023Z",
"structure_string": "Sr6 Mg23\n1.0\n0.000000 7.460411 7.460411\n7.460411 0.000000 7.460411\n7.460411 7.460411 0.000000\nSr Mg\n6 23\ndirect\n0.207176 0.207176 0.792824 Sr\n0.207176 0.792824 0.792824 Sr\n0.792824 0.207176 0.207176 Sr\n0.207176 0.792824 0.207176 Sr\n0.792824 0.207176 0.792824 Sr\n0.792824 0.792824 0.207176 Sr\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.622099 0.133704 0.622099 Mg\n0.377901 0.377901 0.866296 Mg\n0.866296 0.377901 0.377901 Mg\n0.377901 0.377901 0.377901 Mg\n0.133704 0.622099 0.622099 Mg\n0.622099 0.622099 0.622099 Mg\n0.622099 0.622099 0.133704 Mg\n0.377901 0.866296 0.377901 Mg\n0.825424 0.523729 0.825424 Mg\n0.174576 0.174576 0.476271 Mg\n0.476271 0.174576 0.174576 Mg\n0.174576 0.174576 0.174576 Mg\n0.523729 0.825424 0.825424 Mg\n0.825424 0.825424 0.825424 Mg\n0.825424 0.825424 0.523729 Mg\n0.174576 0.476271 0.174576 Mg\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.1689747379765696,
"density_atomic": 0.03492044271304002,
"volume": 830.4591164066427,
"volume_molar": 17.245316187675957,
"formula_full": "Sr6 Mg23",
"formula_reduced": "Sr6Mg23",
"formula_anonymous": "A6B23",
"energy": -48.98308784,
"energy_per_atom": -1.6890719944827588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.98308784,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.163417,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.776000Z",
"spacegroup": 225
},
{
"id": "mp-1519907",
"created_at": "2022-09-04T14:41:36.321043Z",
"structure_string": "Ca1 Sm1 Mn1 Sn1 O6\n1.0\n0.000000 -4.016266 -4.016266\n4.016266 0.000000 -4.016266\n4.016266 -4.016266 0.000000\nCa Sm Mn Sn O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Sn\n0.731912 0.268088 0.268088 O\n0.268088 0.731912 0.731912 O\n0.731912 0.268088 0.731912 O\n0.268088 0.731912 0.268088 O\n0.731912 0.731912 0.268088 O\n0.268088 0.268088 0.731912 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"Sm",
"Mn",
"Sn",
"O"
],
"chemical_system": "Ca-Mn-O-Sm-Sn",
"density": 5.896405712047254,
"density_atomic": 0.07717961329362986,
"volume": 129.5678945935502,
"volume_molar": 7.802760992192022,
"formula_full": "Ca1 Sm1 Mn1 Sn1 O6",
"formula_reduced": "CaSmMnSnO6",
"formula_anonymous": "ABCDE6",
"energy": -71.84776116,
"energy_per_atom": -7.184776116,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.05776116,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0380665,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.365000Z",
"spacegroup": 216
},
{
"id": "mp-1208454",
"created_at": "2022-09-04T14:41:36.329449Z",
"structure_string": "Tb8 Ir2\n1.0\n-5.450881 -5.450881 0.000000\n-5.450881 0.000000 -5.450881\n0.000000 -5.450881 -5.450881\nTb Ir\n8 2\ndirect\n0.611522 0.611522 0.611522 Tb\n0.165434 0.611522 0.611522 Tb\n0.611522 0.165434 0.611522 Tb\n0.584566 0.138478 0.138478 Tb\n0.138478 0.138478 0.138478 Tb\n0.611522 0.611522 0.165434 Tb\n0.138478 0.584566 0.138478 Tb\n0.138478 0.138478 0.584566 Tb\n0.000000 0.000000 0.000000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Tb",
"Ir"
],
"chemical_system": "Ir-Tb",
"density": 8.488608994245991,
"density_atomic": 0.030872365101208787,
"volume": 323.9142827968323,
"volume_molar": 19.506574051769707,
"formula_full": "Tb8 Ir2",
"formula_reduced": "Tb4Ir",
"formula_anonymous": "AB4",
"energy": -53.69730431,
"energy_per_atom": -5.369730431,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.69730431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0128266,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.050000Z",
"spacegroup": 227
},
{
"id": "mp-1105366",
"created_at": "2022-09-04T14:41:36.495081Z",
"structure_string": "K1 Au1 I4 O12\n1.0\n0.000000 -5.687324 0.000000\n-6.491859 2.843662 2.236558\n-0.003039 0.000000 -8.514933\nK Au I O\n1 1 4 12\ndirect\n0.011869 0.000000 0.000000 K\n0.202648 0.000000 0.500000 Au\n0.358474 0.699827 0.659343 I\n0.658647 0.300173 0.340657 I\n0.270714 0.637990 0.165652 I\n0.632724 0.362010 0.834349 I\n0.514154 0.699888 0.472105 O\n0.814266 0.300112 0.527895 O\n0.559321 0.952212 0.803674 O\n0.607109 0.047788 0.196326 O\n0.083941 0.766463 0.596956 O\n0.317477 0.233537 0.403044 O\n0.057549 0.395750 0.190701 O\n0.661798 0.604250 0.809299 O\n0.127141 0.604796 0.961173 O\n0.522344 0.395204 0.038827 O\n0.080262 0.795279 0.269886 O\n0.284983 0.204721 0.730114 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Au",
"I",
"O"
],
"chemical_system": "Au-I-K-O",
"density": 4.941544346170101,
"density_atomic": 0.05724806659713671,
"volume": 314.42109873628954,
"volume_molar": 10.519378413909966,
"formula_full": "K1 Au1 I4 O12",
"formula_reduced": "KAu(IO3)4",
"formula_anonymous": "ABC4D12",
"energy": -86.30677637,
"energy_per_atom": -4.794820909444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.06277637,
"band_gap": 2.1171999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001089,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.596000Z",
"spacegroup": 5
},
{
"id": "mp-1193634",
"created_at": "2022-09-04T14:41:36.339500Z",
"structure_string": "Cs4 Sn4 P4 S16\n1.0\n6.325343 0.000000 0.000000\n0.000000 6.921795 0.000000\n0.000000 0.000000 18.457505\nCs Sn P S\n4 4 4 16\ndirect\n0.427428 0.250000 0.700930 Cs\n0.572572 0.750000 0.299070 Cs\n0.927428 0.750000 0.799070 Cs\n0.072572 0.250000 0.200930 Cs\n0.715699 0.250000 0.978578 Sn\n0.284301 0.750000 0.021422 Sn\n0.215699 0.750000 0.521422 Sn\n0.784301 0.250000 0.478578 Sn\n0.719205 0.750000 0.594753 P\n0.280795 0.250000 0.405247 P\n0.780795 0.750000 0.094753 P\n0.219205 0.250000 0.905247 P\n0.648807 0.750000 0.485316 S\n0.351193 0.250000 0.514684 S\n0.893639 0.509328 0.618092 S\n0.106361 0.009328 0.381908 S\n0.106361 0.490672 0.381908 S\n0.893639 0.990672 0.618092 S\n0.851193 0.750000 0.985316 S\n0.148807 0.250000 0.014684 S\n0.436709 0.750000 0.650639 S\n0.563291 0.250000 0.349361 S\n0.063291 0.750000 0.150639 S\n0.936709 0.250000 0.849361 S\n0.606361 0.509328 0.118092 S\n0.393639 0.009328 0.881908 S\n0.393639 0.490672 0.881908 S\n0.606361 0.990672 0.118092 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cs",
"Sn",
"P",
"S"
],
"chemical_system": "Cs-P-S-Sn",
"density": 3.376880878482484,
"density_atomic": 0.03464832330034836,
"volume": 808.1199126804063,
"volume_molar": 17.380756661143984,
"formula_full": "Cs4 Sn4 P4 S16",
"formula_reduced": "CsSnPS4",
"formula_anonymous": "ABCD4",
"energy": -133.20252978,
"energy_per_atom": -4.757233206428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.15452978,
"band_gap": 2.1236,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004917,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.762000Z",
"spacegroup": 62
}
]
}