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=-elements&page=10192",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=10190",
"results": [
{
"id": "mp-1214544",
"created_at": "2022-09-04T14:46:00.326905Z",
"structure_string": "Ba4 Ga22 Sn1\n1.0\n-5.535728 5.535728 5.535728\n5.535728 -5.535728 5.535728\n5.535728 5.535728 -5.535728\nBa Ga Sn\n4 22 1\ndirect\n0.376016 0.376016 0.376016 Ba\n0.623984 0.000000 0.000000 Ba\n0.000000 0.623984 0.000000 Ba\n0.000000 0.000000 0.623984 Ba\n0.719521 0.719521 0.719521 Ga\n0.280479 0.000000 0.000000 Ga\n0.000000 0.280479 0.000000 Ga\n0.000000 0.000000 0.280479 Ga\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.250000 0.500000 0.750000 Ga\n0.500000 0.250000 0.750000 Ga\n0.500000 0.750000 0.250000 Ga\n0.835613 0.560042 0.560042 Ga\n0.164387 0.724429 0.724429 Ga\n0.000000 0.439958 0.275571 Ga\n0.560042 0.560042 0.835613 Ga\n0.000000 0.275571 0.439958 Ga\n0.724429 0.724429 0.164387 Ga\n0.439958 0.275571 0.000000 Ga\n0.275571 0.439958 0.000000 Ga\n0.560042 0.835613 0.560042 Ga\n0.275571 0.000000 0.439958 Ga\n0.439958 0.000000 0.275571 Ga\n0.724429 0.164387 0.724429 Ga\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Sn"
],
"chemical_system": "Ba-Ga-Sn",
"density": 5.388491510538683,
"density_atomic": 0.03979051357072557,
"volume": 678.5536947646806,
"volume_molar": 15.134614307744377,
"formula_full": "Ba4 Ga22 Sn1",
"formula_reduced": "Ba4Ga22Sn",
"formula_anonymous": "AB4C22",
"energy": -84.10606127,
"energy_per_atom": -3.115039306296296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.10606127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027573,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.050000Z",
"spacegroup": 217
},
{
"id": "mp-1228005",
"created_at": "2022-09-04T14:40:56.564851Z",
"structure_string": "Ba2 Ga2 Sn2\n1.0\n2.336914 -4.047654 0.000000\n2.336914 4.047654 0.000000\n0.000000 0.000000 10.554852\nBa Ga Sn\n2 2 2\ndirect\n0.000000 0.000000 0.232863 Ba\n0.000000 0.000000 0.767137 Ba\n0.333333 0.666667 0.007058 Ga\n0.666667 0.333333 0.992942 Ga\n0.666667 0.333333 0.554511 Sn\n0.333333 0.666667 0.445489 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Sn"
],
"chemical_system": "Ba-Ga-Sn",
"density": 5.418119684008443,
"density_atomic": 0.030048513693732813,
"volume": 199.67709754813643,
"volume_molar": 20.041393133052143,
"formula_full": "Ba2 Ga2 Sn2",
"formula_reduced": "BaGaSn",
"formula_anonymous": "ABC",
"energy": -20.99009019,
"energy_per_atom": -3.498348365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.99009019,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.135000Z",
"spacegroup": 164
},
{
"id": "mp-568967",
"created_at": "2022-09-04T14:47:00.938302Z",
"structure_string": "Ba5 Ga5 Sn1\n1.0\n3.037870 -5.261744 0.000000\n3.037870 5.261744 0.000000\n0.000000 0.000000 11.009601\nBa Ga Sn\n5 5 1\ndirect\n0.000000 0.000000 0.669038 Ba\n0.666667 0.333333 0.797878 Ba\n0.666667 0.333333 0.202122 Ba\n0.333333 0.666667 0.000000 Ba\n0.000000 0.000000 0.330962 Ba\n0.514602 0.485398 0.500000 Ga\n0.970796 0.485398 0.500000 Ga\n0.514602 0.029204 0.500000 Ga\n0.333333 0.666667 0.674314 Ga\n0.333333 0.666667 0.325686 Ga\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Sn"
],
"chemical_system": "Ba-Ga-Sn",
"density": 5.444266515723228,
"density_atomic": 0.0312530358369157,
"volume": 351.96580765465785,
"volume_molar": 19.2689785127585,
"formula_full": "Ba5 Ga5 Sn1",
"formula_reduced": "Ba5Ga5Sn",
"formula_anonymous": "AB5C5",
"energy": -34.14376278,
"energy_per_atom": -3.103978434545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.14376278,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1186835,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.989000Z",
"spacegroup": 187
},
{
"id": "mp-1227967",
"created_at": "2022-09-04T14:41:32.106171Z",
"structure_string": "Ba1 Ga3 Sn1\n1.0\n-2.446057 2.446057 5.393816\n2.446057 -2.446057 5.393816\n2.446057 2.446057 -5.393816\nBa Ga Sn\n1 3 1\ndirect\n0.998209 0.998209 0.000000 Ba\n0.362742 0.362742 0.000000 Ga\n0.758605 0.258605 0.500000 Ga\n0.258605 0.758605 0.500000 Ga\n0.621839 0.621839 0.000000 Sn\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Sn"
],
"chemical_system": "Ba-Ga-Sn",
"density": 5.984186776506256,
"density_atomic": 0.03873296465942525,
"volume": 129.08900839283686,
"volume_molar": 15.547843582209698,
"formula_full": "Ba1 Ga3 Sn1",
"formula_reduced": "BaGa3Sn",
"formula_anonymous": "ABC3",
"energy": -17.05061501,
"energy_per_atom": -3.410123002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.05061501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0084669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.499000Z",
"spacegroup": 107
},
{
"id": "mp-1214507",
"created_at": "2022-09-04T14:44:24.613859Z",
"structure_string": "Ba8 Ga6 Si40\n1.0\n10.480440 0.000000 0.000000\n0.000000 10.480440 0.000000\n0.000000 0.000000 10.480440\nBa Ga Si\n8 6 40\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.250000 0.000000 0.500000 Ba\n0.750000 0.000000 0.500000 Ba\n0.500000 0.250000 0.000000 Ba\n0.500000 0.750000 0.000000 Ba\n0.000000 0.500000 0.250000 Ba\n0.000000 0.500000 0.750000 Ba\n0.250000 0.500000 0.000000 Ga\n0.750000 0.500000 0.000000 Ga\n0.000000 0.250000 0.500000 Ga\n0.000000 0.750000 0.500000 Ga\n0.500000 0.000000 0.250000 Ga\n0.500000 0.000000 0.750000 Ga\n0.000000 0.118391 0.302479 Si\n0.000000 0.881609 0.697521 Si\n0.000000 0.881609 0.302479 Si\n0.000000 0.118391 0.697521 Si\n0.302479 0.000000 0.118391 Si\n0.618391 0.500000 0.197521 Si\n0.697521 0.000000 0.881609 Si\n0.381609 0.500000 0.802479 Si\n0.302479 0.000000 0.881609 Si\n0.381609 0.500000 0.197521 Si\n0.697521 0.000000 0.118391 Si\n0.618391 0.500000 0.802479 Si\n0.118391 0.302479 0.000000 Si\n0.500000 0.802479 0.381609 Si\n0.881609 0.697521 0.000000 Si\n0.500000 0.197521 0.618391 Si\n0.118391 0.697521 0.000000 Si\n0.500000 0.197521 0.381609 Si\n0.881609 0.302479 0.000000 Si\n0.500000 0.802479 0.618391 Si\n0.197521 0.618391 0.500000 Si\n0.802479 0.381609 0.500000 Si\n0.197521 0.381609 0.500000 Si\n0.802479 0.618391 0.500000 Si\n0.185124 0.185124 0.185124 Si\n0.814876 0.814876 0.814876 Si\n0.814876 0.814876 0.185124 Si\n0.814876 0.185124 0.814876 Si\n0.685124 0.685124 0.314876 Si\n0.185124 0.185124 0.814876 Si\n0.185124 0.814876 0.185124 Si\n0.314876 0.314876 0.685124 Si\n0.185124 0.814876 0.814876 Si\n0.314876 0.314876 0.314876 Si\n0.814876 0.185124 0.185124 Si\n0.685124 0.685124 0.685124 Si\n0.685124 0.314876 0.685124 Si\n0.314876 0.685124 0.314876 Si\n0.314876 0.685124 0.685124 Si\n0.685124 0.314876 0.314876 Si\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Si"
],
"chemical_system": "Ba-Ga-Si",
"density": 3.8086932568659524,
"density_atomic": 0.04690889598486964,
"volume": 1151.167574214869,
"volume_molar": 12.837950315314238,
"formula_full": "Ba8 Ga6 Si40",
"formula_reduced": "Ba4Ga3Si20",
"formula_anonymous": "A3B4C20",
"energy": -257.78479815000003,
"energy_per_atom": -4.773792558333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.62479815,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0193801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.188000Z",
"spacegroup": 223
},
{
"id": "mp-1227940",
"created_at": "2022-09-04T14:39:05.143603Z",
"structure_string": "Ba1 Ga1 Si1\n1.0\n2.136041 -3.699732 0.000000\n2.136041 3.699732 0.000000\n0.000000 0.000000 5.132480\nBa Ga Si\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Ba\n0.666667 0.333333 0.500000 Ga\n0.000000 0.000000 0.500000 Si\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Si"
],
"chemical_system": "Ba-Ga-Si",
"density": 4.81315877375094,
"density_atomic": 0.03698146768026172,
"volume": 81.12171279781855,
"volume_molar": 16.284212438691892,
"formula_full": "Ba1 Ga1 Si1",
"formula_reduced": "BaGaSi",
"formula_anonymous": "ABC",
"energy": -11.65791623,
"energy_per_atom": -3.8859720766666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.72891623,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.774000Z",
"spacegroup": 187
},
{
"id": "mp-1204617",
"created_at": "2022-09-04T14:39:15.277369Z",
"structure_string": "Ba20 Ga8 Se32\n1.0\n6.346250 -11.927871 0.000000\n6.346250 11.927871 0.000000\n0.000000 0.000000 12.429412\nBa Ga Se\n20 8 32\ndirect\n0.096971 0.896801 0.343409 Ba\n0.103199 0.903029 0.656591 Ba\n0.603199 0.403029 0.843409 Ba\n0.596971 0.396801 0.156591 Ba\n0.903029 0.103199 0.656591 Ba\n0.896801 0.096971 0.343409 Ba\n0.396801 0.596971 0.156591 Ba\n0.403029 0.603199 0.843409 Ba\n0.938540 0.744855 0.004848 Ba\n0.255145 0.061460 0.995152 Ba\n0.755145 0.561460 0.504848 Ba\n0.438540 0.244855 0.495152 Ba\n0.061460 0.255145 0.995152 Ba\n0.744855 0.938540 0.004848 Ba\n0.244855 0.438540 0.495152 Ba\n0.561460 0.755145 0.504848 Ba\n0.995247 0.495247 0.250000 Ba\n0.504753 0.004753 0.750000 Ba\n0.004753 0.504753 0.750000 Ba\n0.495247 0.995247 0.250000 Ba\n0.686273 0.686273 0.230102 Ga\n0.313727 0.313727 0.769898 Ga\n0.813727 0.813727 0.730102 Ga\n0.186273 0.186273 0.269898 Ga\n0.250143 0.749857 0.000000 Ga\n0.750143 0.249857 0.500000 Ga\n0.749857 0.250143 0.000000 Ga\n0.249857 0.750143 0.500000 Ga\n0.523922 0.523922 0.348143 Se\n0.476078 0.476078 0.651857 Se\n0.976078 0.976078 0.848143 Se\n0.023922 0.023922 0.151857 Se\n0.185813 0.812834 0.151495 Se\n0.187166 0.814187 0.848505 Se\n0.687166 0.314187 0.651495 Se\n0.685813 0.312834 0.348505 Se\n0.814187 0.187166 0.848505 Se\n0.812834 0.185813 0.151495 Se\n0.312834 0.685813 0.348505 Se\n0.314187 0.687166 0.651495 Se\n0.838040 0.463794 0.001763 Se\n0.536206 0.161960 0.998237 Se\n0.036206 0.661960 0.501763 Se\n0.338040 0.963794 0.498237 Se\n0.161960 0.536206 0.998237 Se\n0.463794 0.838040 0.001763 Se\n0.963794 0.338040 0.498237 Se\n0.661960 0.036206 0.501763 Se\n0.847836 0.662321 0.257545 Se\n0.337679 0.152164 0.742455 Se\n0.837679 0.652164 0.757545 Se\n0.347836 0.162321 0.242455 Se\n0.152164 0.337679 0.742455 Se\n0.662321 0.847836 0.257545 Se\n0.162321 0.347836 0.242455 Se\n0.652164 0.837679 0.757545 Se\n0.646097 0.646097 0.032180 Se\n0.353903 0.353903 0.967820 Se\n0.853903 0.853903 0.532180 Se\n0.146097 0.146097 0.467820 Se\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Se"
],
"chemical_system": "Ba-Ga-Se",
"density": 5.145584641561135,
"density_atomic": 0.03188530391609177,
"volume": 1881.7446481894565,
"volume_molar": 18.886885242955977,
"formula_full": "Ba20 Ga8 Se32",
"formula_reduced": "Ba5(GaSe4)2",
"formula_anonymous": "A2B5C8",
"energy": -284.4448928,
"energy_per_atom": -4.740748213333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.3408928,
"band_gap": 1.8701,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.37e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.206000Z",
"spacegroup": 64
},
{
"id": "mp-1228123",
"created_at": "2022-09-04T14:41:06.204836Z",
"structure_string": "Ba5 Ga4 Se10\n1.0\n-8.939971 -0.109826 0.000000\n0.109826 8.939971 0.000000\n-4.415073 4.415073 -7.095080\nBa Ga Se\n5 4 10\ndirect\n0.253939 0.253939 0.500000 Ba\n0.753939 0.753939 0.500000 Ba\n0.359452 0.149910 0.000000 Ba\n0.649910 0.859452 0.000000 Ba\n0.153973 0.653973 0.000000 Ba\n0.748386 0.248387 0.500978 Ga\n0.249364 0.749364 0.499022 Ga\n0.774174 0.468541 0.000000 Ga\n0.968541 0.274174 0.000000 Ga\n0.700580 0.501453 0.283386 Se\n0.001453 0.200580 0.283386 Se\n0.501714 0.001714 0.300928 Se\n0.198142 0.698142 0.295229 Se\n0.284838 0.483966 0.716614 Se\n0.983966 0.784838 0.716614 Se\n0.493371 0.993371 0.704771 Se\n0.802642 0.302642 0.699072 Se\n0.508375 0.496861 0.000000 Se\n0.996861 0.008375 0.000000 Se\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Se"
],
"chemical_system": "Ba-Ga-Se",
"density": 5.140361656272003,
"density_atomic": 0.033511173139004466,
"volume": 566.9750778699371,
"volume_molar": 17.970545928130118,
"formula_full": "Ba5 Ga4 Se10",
"formula_reduced": "Ba5(Ga2Se5)2",
"formula_anonymous": "A4B5C10",
"energy": -87.34966894999998,
"energy_per_atom": -4.59735099736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.62966895,
"band_gap": 2.0136000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.473000Z",
"spacegroup": 42
},
{
"id": "mp-1195574",
"created_at": "2022-09-04T14:44:00.373916Z",
"structure_string": "Ba16 Ga8 Se32\n1.0\n6.541475 0.000000 0.000000\n0.000000 13.435549 0.000000\n0.000000 5.193006 20.384230\nBa Ga Se\n16 8 32\ndirect\n0.234961 0.893156 0.216220 Ba\n0.734961 0.106844 0.283780 Ba\n0.765039 0.106844 0.783780 Ba\n0.265039 0.893156 0.716220 Ba\n0.743223 0.854206 0.048496 Ba\n0.243223 0.145794 0.451504 Ba\n0.256777 0.145794 0.951504 Ba\n0.756777 0.854206 0.548496 Ba\n0.237194 0.618428 0.037989 Ba\n0.737194 0.381572 0.462011 Ba\n0.762806 0.381572 0.962011 Ba\n0.262806 0.618428 0.537989 Ba\n0.231547 0.527524 0.312357 Ba\n0.731547 0.472476 0.187643 Ba\n0.768453 0.472476 0.687643 Ba\n0.268453 0.527524 0.812357 Ba\n0.323105 0.884899 0.401822 Ga\n0.823105 0.115101 0.098178 Ga\n0.676895 0.115101 0.598178 Ga\n0.176895 0.884899 0.901822 Ga\n0.316872 0.303542 0.099832 Ga\n0.816872 0.696458 0.400168 Ga\n0.683128 0.696458 0.900168 Ga\n0.183128 0.303542 0.599832 Ga\n0.736198 0.957915 0.178240 Se\n0.236198 0.042085 0.321760 Se\n0.263802 0.042085 0.821760 Se\n0.763802 0.957915 0.678240 Se\n0.245306 0.883709 0.014272 Se\n0.745306 0.116291 0.485728 Se\n0.754694 0.116291 0.985728 Se\n0.254694 0.883709 0.514272 Se\n0.692963 0.872569 0.384350 Se\n0.192963 0.127431 0.115650 Se\n0.307037 0.127431 0.615650 Se\n0.807037 0.872569 0.884350 Se\n0.186800 0.728575 0.374205 Se\n0.686800 0.271425 0.125795 Se\n0.813200 0.271425 0.625795 Se\n0.313200 0.728575 0.874205 Se\n0.419838 0.687889 0.174931 Se\n0.919838 0.312111 0.325069 Se\n0.580162 0.312111 0.825069 Se\n0.080162 0.687889 0.674931 Se\n0.050276 0.686726 0.174218 Se\n0.550276 0.313274 0.325782 Se\n0.949724 0.313274 0.825782 Se\n0.449724 0.686726 0.674218 Se\n0.227169 0.420655 0.164414 Se\n0.727169 0.579345 0.335586 Se\n0.772831 0.579345 0.835586 Se\n0.272831 0.420655 0.664414 Se\n0.235000 0.389212 0.482737 Se\n0.735000 0.610788 0.017263 Se\n0.765000 0.610788 0.517263 Se\n0.265000 0.389212 0.982737 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Se"
],
"chemical_system": "Ba-Ga-Se",
"density": 4.895537405451072,
"density_atomic": 0.0312581026437699,
"volume": 1791.5354824379092,
"volume_molar": 19.265855092456423,
"formula_full": "Ba16 Ga8 Se32",
"formula_reduced": "Ba2GaSe4",
"formula_anonymous": "AB2C4",
"energy": -261.99271799,
"energy_per_atom": -4.678441392678572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.88871799000003,
"band_gap": 1.0722000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.016887,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.518000Z",
"spacegroup": 14
},
{
"id": "mp-1191072",
"created_at": "2022-09-04T14:47:56.408448Z",
"structure_string": "Ba2 Ga8 Se14\n1.0\n6.650097 0.000000 0.000000\n0.000000 7.770786 0.000000\n0.000000 7.755679 12.825570\nBa Ga Se\n2 8 14\ndirect\n0.353084 0.564044 0.453707 Ba\n0.646916 0.564044 0.953707 Ba\n0.166091 0.007101 0.759406 Ga\n0.833909 0.007101 0.259406 Ga\n0.008227 0.000118 0.499841 Ga\n0.991773 0.000118 0.999841 Ga\n0.158499 0.492454 0.772244 Ga\n0.841501 0.492454 0.272244 Ga\n0.363251 0.237405 0.274811 Ga\n0.636749 0.237405 0.774811 Ga\n0.149858 0.783947 0.945872 Se\n0.850142 0.783947 0.445872 Se\n0.361512 0.005574 0.460704 Se\n0.638488 0.005574 0.960704 Se\n0.108960 0.328761 0.957089 Se\n0.891040 0.328761 0.457089 Se\n0.017729 0.328762 0.190966 Se\n0.982271 0.328762 0.690966 Se\n0.509466 0.098275 0.177273 Se\n0.490534 0.098275 0.677273 Se\n0.495711 0.568390 0.220292 Se\n0.504289 0.568390 0.720292 Se\n0.029100 0.817089 0.195756 Se\n0.970900 0.817089 0.695756 Se\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Se"
],
"chemical_system": "Ba-Ga-Se",
"density": 4.855186594303325,
"density_atomic": 0.03621109328500212,
"volume": 662.7803201385334,
"volume_molar": 16.63065158680046,
"formula_full": "Ba2 Ga8 Se14",
"formula_reduced": "BaGa4Se7",
"formula_anonymous": "AB4C7",
"energy": -104.5090869,
"energy_per_atom": -4.3545452875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.9010869,
"band_gap": 1.4955999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0035934,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.093000Z",
"spacegroup": 7
},
{
"id": "mp-7841",
"created_at": "2022-09-04T14:48:16.921482Z",
"structure_string": "Ba2 Ga4 Se8\n1.0\n3.182492 -5.764198 0.000000\n3.182492 5.764198 0.000000\n0.000000 0.000000 11.607871\nBa Ga Se\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Ba\n0.500000 0.500000 0.250000 Ba\n0.242141 0.759695 0.000000 Ga\n0.757859 0.240305 0.000000 Ga\n0.240305 0.757859 0.500000 Ga\n0.759695 0.242141 0.500000 Ga\n0.500000 0.000000 0.838807 Se\n0.000000 0.500000 0.661193 Se\n0.647325 0.824498 0.500000 Se\n0.352675 0.175502 0.500000 Se\n0.824498 0.647325 0.000000 Se\n0.175502 0.352675 0.000000 Se\n0.500000 0.000000 0.161193 Se\n0.000000 0.500000 0.338807 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Se"
],
"chemical_system": "Ba-Ga-Se",
"density": 4.621271537559564,
"density_atomic": 0.03287299365570436,
"volume": 425.8815046365763,
"volume_molar": 18.319416914300394,
"formula_full": "Ba2 Ga4 Se8",
"formula_reduced": "Ba(GaSe2)2",
"formula_anonymous": "AB2C4",
"energy": -63.00051828,
"energy_per_atom": -4.50003702,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.22451828,
"band_gap": 1.8578,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003359,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:59.035000Z",
"spacegroup": 66
},
{
"id": "mp-28314",
"created_at": "2022-09-04T14:43:05.724775Z",
"structure_string": "Ba14 Ga8 Sb18\n1.0\n7.224715 0.000000 0.000000\n0.000000 10.987572 0.000000\n0.000000 0.000000 18.385337\nBa Ga Sb\n14 8 18\ndirect\n0.923645 0.500000 0.000000 Ba\n0.076355 0.000000 0.500000 Ba\n0.457519 0.270983 0.375531 Ba\n0.457519 0.729017 0.624469 Ba\n0.542481 0.770983 0.124469 Ba\n0.542481 0.229017 0.875531 Ba\n0.542481 0.229017 0.124469 Ba\n0.542481 0.770983 0.875531 Ba\n0.457519 0.729017 0.375531 Ba\n0.457519 0.270983 0.624469 Ba\n0.040957 0.000000 0.213995 Ba\n0.040957 0.000000 0.786005 Ba\n0.959043 0.500000 0.286005 Ba\n0.959043 0.500000 0.713995 Ba\n0.057778 0.180563 0.000000 Ga\n0.057778 0.819437 0.000000 Ga\n0.942222 0.319437 0.500000 Ga\n0.942222 0.680563 0.500000 Ga\n0.741200 0.000000 0.372539 Ga\n0.741200 0.000000 0.627461 Ga\n0.258800 0.500000 0.127461 Ga\n0.258800 0.500000 0.872539 Ga\n0.479367 0.500000 0.757069 Sb\n0.479367 0.500000 0.242931 Sb\n0.954538 0.789792 0.367783 Sb\n0.954538 0.210208 0.632217 Sb\n0.045462 0.289792 0.132217 Sb\n0.045462 0.710208 0.867783 Sb\n0.520633 0.000000 0.257069 Sb\n0.520633 0.000000 0.742931 Sb\n0.211729 0.500000 0.500000 Sb\n0.788271 0.000000 0.000000 Sb\n0.669596 0.500000 0.500000 Sb\n0.330404 0.000000 0.000000 Sb\n0.456188 0.500000 0.000000 Sb\n0.543812 0.000000 0.500000 Sb\n0.954538 0.789792 0.632217 Sb\n0.954538 0.210208 0.367783 Sb\n0.045462 0.289792 0.867783 Sb\n0.045462 0.710208 0.132217 Sb\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Sb"
],
"chemical_system": "Ba-Ga-Sb",
"density": 5.315716209833522,
"density_atomic": 0.027407280385659052,
"volume": 1459.4662234684959,
"volume_molar": 21.972777580482244,
"formula_full": "Ba14 Ga8 Sb18",
"formula_reduced": "Ba7Ga4Sb9",
"formula_anonymous": "A4B7C9",
"energy": -159.40178005,
"energy_per_atom": -3.9850445012500004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.94578005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0271235,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.032000Z",
"spacegroup": 59
}
]
}