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=-chemical_system&page=10384",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=10382",
"results": [
{
"id": "mp-1228389",
"created_at": "2022-09-04T14:43:35.721546Z",
"structure_string": "Ba6 Ni2 Ir2 Ru2 O18\n1.0\n2.911518 -5.042897 0.000000\n2.911518 5.042897 0.000000\n0.000000 0.000000 14.280487\nBa Ni Ir Ru O\n6 2 2 2 18\ndirect\n0.333333 0.666667 0.587491 Ba\n0.666667 0.333333 0.412509 Ba\n0.666667 0.333333 0.086703 Ba\n0.333333 0.666667 0.913297 Ba\n0.000000 0.000000 0.249483 Ba\n0.000000 0.000000 0.750517 Ba\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.666667 0.333333 0.840179 Ir\n0.333333 0.666667 0.159821 Ir\n0.333333 0.666667 0.342321 Ru\n0.666667 0.333333 0.657679 Ru\n0.488591 0.511409 0.250119 O\n0.488591 0.977181 0.250119 O\n0.022819 0.511409 0.250119 O\n0.511409 0.488591 0.749881 O\n0.511409 0.022819 0.749881 O\n0.977181 0.488591 0.749881 O\n0.170921 0.829079 0.084098 O\n0.170921 0.341841 0.084098 O\n0.658159 0.829079 0.084098 O\n0.829079 0.170921 0.915902 O\n0.829079 0.658159 0.915902 O\n0.341841 0.170921 0.915902 O\n0.828980 0.171020 0.584300 O\n0.828980 0.657961 0.584300 O\n0.342039 0.171020 0.584300 O\n0.171020 0.828980 0.415700 O\n0.171020 0.342039 0.415700 O\n0.657961 0.828980 0.415700 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ba",
"Ni",
"Ir",
"Ru",
"O"
],
"chemical_system": "Ba-Ir-Ni-O-Ru",
"density": 7.19070223089605,
"density_atomic": 0.07153995515091056,
"volume": 419.34608341193734,
"volume_molar": 8.41787047153796,
"formula_full": "Ba6 Ni2 Ir2 Ru2 O18",
"formula_reduced": "Ba3NiIrRuO9",
"formula_anonymous": "ABCD3E9",
"energy": -211.65171195,
"energy_per_atom": -7.055057065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.20371195,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.54369,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.691000Z",
"spacegroup": 164
},
{
"id": "mp-540907",
"created_at": "2022-09-04T14:43:09.099925Z",
"structure_string": "Ba12 Ni4 Ir8 O36\n1.0\n5.824694 0.000001 0.000001\n2.912349 5.044334 0.000002\n0.000005 0.000011 28.706232\nBa Ni Ir O\n12 4 8 36\ndirect\n0.000002 0.000000 0.125009 Ba\n0.000000 0.000001 0.625013 Ba\n0.999999 0.000000 0.375026 Ba\n0.999999 0.000001 0.875006 Ba\n0.666665 0.666666 0.458284 Ba\n0.666663 0.666668 0.958238 Ba\n0.333332 0.333334 0.208170 Ba\n0.333333 0.333333 0.708228 Ba\n0.333332 0.333334 0.041754 Ba\n0.333332 0.333334 0.541800 Ba\n0.666663 0.666668 0.291708 Ba\n0.666665 0.666666 0.791747 Ba\n0.999996 0.999989 0.500023 Ni\n0.999997 0.000005 0.749976 Ni\n0.000024 0.999992 0.000023 Ni\n0.000040 0.999989 0.249988 Ni\n0.666668 0.666667 0.079899 Ir\n0.666666 0.666666 0.579914 Ir\n0.333333 0.333334 0.329776 Ir\n0.333333 0.333335 0.829808 Ir\n0.333333 0.333334 0.420223 Ir\n0.333333 0.333334 0.920177 Ir\n0.666668 0.666667 0.170090 Ir\n0.666665 0.666667 0.670104 Ir\n0.510470 0.979047 0.124989 O\n0.510504 0.978986 0.625001 O\n0.021226 0.489387 0.374997 O\n0.020880 0.489559 0.874993 O\n0.489387 0.489388 0.374997 O\n0.489560 0.489562 0.874992 O\n0.510475 0.510483 0.124989 O\n0.510506 0.510509 0.625001 O\n0.979051 0.510472 0.124989 O\n0.978986 0.510506 0.625001 O\n0.489386 0.021227 0.374997 O\n0.489558 0.020880 0.874993 O\n0.828126 0.343745 0.208600 O\n0.828061 0.343876 0.708581 O\n0.656136 0.171932 0.458564 O\n0.656240 0.171881 0.958572 O\n0.171931 0.171932 0.458564 O\n0.171878 0.171880 0.958572 O\n0.828125 0.828126 0.208600 O\n0.828061 0.828063 0.708581 O\n0.343742 0.828128 0.208600 O\n0.343874 0.828062 0.708581 O\n0.171950 0.656100 0.291451 O\n0.171889 0.656222 0.791425 O\n0.656098 0.171951 0.291451 O\n0.656221 0.171890 0.791425 O\n0.171931 0.656137 0.458564 O\n0.171879 0.656242 0.958571 O\n0.171949 0.171951 0.291451 O\n0.171889 0.171890 0.791425 O\n0.828060 0.828062 0.041417 O\n0.828088 0.828089 0.541417 O\n0.828062 0.343876 0.041417 O\n0.828089 0.343821 0.541417 O\n0.343873 0.828063 0.041416 O\n0.343819 0.828090 0.541417 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ba",
"Ni",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-Ni-O",
"density": 7.86803449013967,
"density_atomic": 0.07113742710290671,
"volume": 843.4378700990209,
"volume_molar": 8.465502626751498,
"formula_full": "Ba12 Ni4 Ir8 O36",
"formula_reduced": "Ba3NiIr2O9",
"formula_anonymous": "AB2C3D9",
"energy": -417.9207079,
"energy_per_atom": -6.965345131666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.0247079,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0155556,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.645000Z",
"spacegroup": 194
},
{
"id": "mp-1228090",
"created_at": "2022-09-04T14:47:11.987020Z",
"structure_string": "Ba3 Sr1 Nd2 Ir2 O12\n1.0\n6.024878 0.000000 0.000000\n-0.031939 6.065757 0.000000\n-0.016364 -0.076607 8.559777\nBa Sr Nd Ir O\n3 1 2 2 12\ndirect\n0.751359 0.746780 0.502469 Ba\n0.251185 0.246601 0.002086 Ba\n0.248940 0.252867 0.497634 Ba\n0.743259 0.755681 0.994266 Sr\n0.750401 0.249937 0.751324 Nd\n0.249269 0.749719 0.248666 Nd\n0.749978 0.249924 0.248379 Ir\n0.250896 0.749667 0.752159 Ir\n0.224262 0.721936 0.520067 O\n0.724519 0.213902 0.019356 O\n0.007378 0.046252 0.248109 O\n0.512493 0.549407 0.754042 O\n0.775985 0.278610 0.480065 O\n0.284748 0.777807 0.980941 O\n0.988923 0.950589 0.756580 O\n0.492512 0.453968 0.250166 O\n0.454196 0.005352 0.725254 O\n0.948323 0.509804 0.217970 O\n0.546932 0.993825 0.273096 O\n0.044442 0.497371 0.777369 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Nd",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-Nd-O-Sr",
"density": 7.243203339821074,
"density_atomic": 0.06393435378247167,
"volume": 312.8208672922135,
"volume_molar": 9.41925647749495,
"formula_full": "Ba3 Sr1 Nd2 Ir2 O12",
"formula_reduced": "Ba3SrNd2(IrO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy": -147.71082631,
"energy_per_atom": -7.385541315499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.46682631,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0007622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.819000Z",
"spacegroup": 1
},
{
"id": "mp-1228241",
"created_at": "2022-09-04T14:48:24.154567Z",
"structure_string": "Ba6 Nd2 Ir2 Ru2 O18\n1.0\n3.000215 -5.196525 0.000000\n3.000215 5.196525 0.000000\n0.000000 0.000000 14.995229\nBa Nd Ir Ru O\n6 2 2 2 18\ndirect\n0.333333 0.666667 0.399054 Ba\n0.666667 0.333333 0.601788 Ba\n0.666667 0.333333 0.899054 Ba\n0.333333 0.666667 0.101788 Ba\n0.000000 0.000000 0.749693 Ba\n0.000000 0.000000 0.249693 Ba\n0.000000 0.000000 0.501662 Nd\n0.000000 0.000000 0.001662 Nd\n0.333333 0.666667 0.666824 Ir\n0.666667 0.333333 0.166824 Ir\n0.666667 0.333333 0.334327 Ru\n0.333333 0.666667 0.834327 Ru\n0.178437 0.821563 0.907160 O\n0.643126 0.821563 0.907160 O\n0.178437 0.356874 0.907160 O\n0.822484 0.177516 0.090818 O\n0.355032 0.177516 0.090818 O\n0.822484 0.644968 0.090818 O\n0.821563 0.178437 0.407160 O\n0.356874 0.178437 0.407160 O\n0.821563 0.643126 0.407160 O\n0.177516 0.822484 0.590818 O\n0.644968 0.822484 0.590818 O\n0.177516 0.355032 0.590818 O\n0.490418 0.509582 0.750843 O\n0.019164 0.509582 0.750843 O\n0.490418 0.980836 0.750843 O\n0.509582 0.490418 0.250843 O\n0.980836 0.490418 0.250843 O\n0.509582 0.019164 0.250843 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ba",
"Nd",
"Ir",
"Ru",
"O"
],
"chemical_system": "Ba-Ir-Nd-O-Ru",
"density": 7.056680882987305,
"density_atomic": 0.06416124131247575,
"volume": 467.57200120077306,
"volume_molar": 9.385948022219814,
"formula_full": "Ba6 Nd2 Ir2 Ru2 O18",
"formula_reduced": "Ba3NdIrRuO9",
"formula_anonymous": "ABCD3E9",
"energy": -222.21176274,
"energy_per_atom": -7.407058758000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.84576274,
"band_gap": 0.0009000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0012236,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:28.161000Z",
"spacegroup": 186
},
{
"id": "mp-1079169",
"created_at": "2022-09-04T14:42:21.665578Z",
"structure_string": "Ba2 Nd1 Ir1 O6\n1.0\n0.000000 4.296245 4.296245\n4.296245 0.000000 4.296245\n4.296245 4.296245 0.000000\nBa Nd Ir O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Ir\n0.730951 0.730951 0.269049 O\n0.269049 0.730951 0.269049 O\n0.730951 0.269049 0.269049 O\n0.269049 0.269049 0.730951 O\n0.730951 0.269049 0.730951 O\n0.269049 0.730951 0.730951 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-Nd-O",
"density": 7.403525784742345,
"density_atomic": 0.06305258339291701,
"volume": 158.59778397475378,
"volume_molar": 9.550981793200396,
"formula_full": "Ba2 Nd1 Ir1 O6",
"formula_reduced": "Ba2NdIrO6",
"formula_anonymous": "ABC2D6",
"energy": -74.06744405,
"energy_per_atom": -7.406744405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.94544405,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000018,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.379000Z",
"spacegroup": 225
},
{
"id": "mp-1214535",
"created_at": "2022-09-04T14:44:59.520267Z",
"structure_string": "Ba6 Nd2 Ir4 O18\n1.0\n5.184258 3.002071 0.000000\n-5.184258 3.002071 0.000000\n0.000000 0.421081 15.045625\nBa Nd Ir O\n6 2 4 18\ndirect\n0.996719 0.003281 0.750000 Ba\n0.003281 0.996719 0.250000 Ba\n0.327783 0.659054 0.599500 Ba\n0.672217 0.340946 0.400500 Ba\n0.340946 0.672217 0.900500 Ba\n0.659054 0.327783 0.099500 Ba\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.652606 0.319430 0.666267 Ir\n0.347394 0.680570 0.333733 Ir\n0.680570 0.347394 0.833733 Ir\n0.319430 0.652606 0.166267 Ir\n0.795918 0.147821 0.592706 O\n0.204082 0.852179 0.407294 O\n0.852179 0.204082 0.907294 O\n0.147821 0.795918 0.092706 O\n0.329098 0.148218 0.599820 O\n0.670902 0.851782 0.400180 O\n0.851782 0.670902 0.900180 O\n0.148218 0.329098 0.099820 O\n0.508323 0.491677 0.750000 O\n0.491677 0.508323 0.250000 O\n0.390031 0.205808 0.921057 O\n0.609969 0.794192 0.078943 O\n0.794192 0.609969 0.578943 O\n0.205808 0.390031 0.421057 O\n0.507726 0.020700 0.759268 O\n0.492274 0.979300 0.240732 O\n0.979300 0.492274 0.740732 O\n0.020700 0.507726 0.259268 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-Nd-O",
"density": 7.691686233095253,
"density_atomic": 0.06405801253618369,
"volume": 468.3254882916365,
"volume_molar": 9.401073373293222,
"formula_full": "Ba6 Nd2 Ir4 O18",
"formula_reduced": "Ba3NdIr2O9",
"formula_anonymous": "AB2C3D9",
"energy": -219.89958282,
"energy_per_atom": -7.329986094000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.53358282,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7049687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.260000Z",
"spacegroup": 15
},
{
"id": "mp-1214660",
"created_at": "2022-09-04T14:47:03.301218Z",
"structure_string": "Ba4 Nd1 Ir3 O12\n1.0\n2.999720 5.202119 0.000000\n-2.999720 5.202119 0.000000\n0.000000 4.012298 10.015923\nBa Nd Ir O\n4 1 3 12\ndirect\n0.871260 0.871260 0.387359 Ba\n0.128740 0.128740 0.612641 Ba\n0.276394 0.276394 0.148251 Ba\n0.723606 0.723606 0.851749 Ba\n0.000000 0.000000 0.000000 Nd\n0.571512 0.571512 0.245387 Ir\n0.428488 0.428488 0.754613 Ir\n0.500000 0.500000 0.500000 Ir\n0.381791 0.849606 0.366458 O\n0.618209 0.150394 0.633542 O\n0.150394 0.618209 0.633542 O\n0.849606 0.381791 0.366458 O\n0.761494 0.761494 0.111882 O\n0.238506 0.238506 0.888118 O\n0.374969 0.374969 0.392088 O\n0.625031 0.625031 0.607912 O\n0.282937 0.754269 0.146625 O\n0.717063 0.245731 0.853375 O\n0.245731 0.717063 0.853375 O\n0.754269 0.282937 0.146625 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-Nd-O",
"density": 7.767335448791694,
"density_atomic": 0.06398055773308044,
"volume": 312.5949617919511,
"volume_molar": 9.412454303889758,
"formula_full": "Ba4 Nd1 Ir3 O12",
"formula_reduced": "Ba4Nd(IrO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -145.76676758,
"energy_per_atom": -7.288338379,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.52276758,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.111000Z",
"spacegroup": 12
},
{
"id": "mp-1228736",
"created_at": "2022-09-04T14:41:21.282388Z",
"structure_string": "Ba20 Nb4 Ir16 O60\n1.0\n10.129349 0.000000 0.000000\n-3.375825 11.306527 0.000000\n-1.687938 -3.748840 12.511647\nBa Nb Ir O\n20 4 16 60\ndirect\n0.514680 0.315168 0.456962 Ba\n0.311351 0.915922 0.056051 Ba\n0.114509 0.514653 0.656506 Ba\n0.915043 0.113537 0.254368 Ba\n0.716961 0.717432 0.858277 Ba\n0.885491 0.485347 0.343494 Ba\n0.688649 0.084078 0.943949 Ba\n0.485320 0.684832 0.543038 Ba\n0.283039 0.282568 0.141723 Ba\n0.084957 0.886463 0.745632 Ba\n0.450916 0.031458 0.645875 Ba\n0.251867 0.631596 0.245812 Ba\n0.051036 0.228617 0.847318 Ba\n0.852074 0.831599 0.445331 Ba\n0.650899 0.431825 0.045624 Ba\n0.948964 0.771383 0.152682 Ba\n0.748133 0.368404 0.754188 Ba\n0.549084 0.968542 0.354125 Ba\n0.349101 0.568175 0.954376 Ba\n0.147926 0.168401 0.554669 Ba\n0.599997 0.200100 0.200083 Nb\n0.199973 0.399973 0.400070 Nb\n0.800027 0.600027 0.599930 Nb\n0.400003 0.799900 0.799917 Nb\n0.164900 0.741729 0.505734 Ir\n0.964661 0.341220 0.105718 Ir\n0.764802 0.941589 0.705729 Ir\n0.564606 0.541372 0.305623 Ir\n0.365046 0.141659 0.905569 Ir\n0.235198 0.058411 0.294271 Ir\n0.035339 0.658780 0.894282 Ir\n0.835100 0.258271 0.494266 Ir\n0.634954 0.858341 0.094431 Ir\n0.435394 0.458628 0.694377 Ir\n0.200010 0.899741 0.400041 Ir\n0.000000 0.500000 0.000000 Ir\n0.799990 0.100259 0.599959 Ir\n0.600123 0.700123 0.199957 Ir\n0.399877 0.299877 0.800043 Ir\n0.000000 0.000000 0.000000 Ir\n0.342172 0.820871 0.452890 O\n0.141677 0.420988 0.053207 O\n0.941498 0.020592 0.652578 O\n0.741859 0.620801 0.252679 O\n0.540478 0.219820 0.853440 O\n0.054954 0.725223 0.357101 O\n0.854542 0.325286 0.957404 O\n0.655693 0.924804 0.558731 O\n0.454730 0.525032 0.157144 O\n0.255114 0.124996 0.757009 O\n0.150442 0.916442 0.548500 O\n0.950642 0.514276 0.148187 O\n0.750006 0.116356 0.748413 O\n0.550458 0.716575 0.348642 O\n0.350929 0.316614 0.948502 O\n0.058502 0.979408 0.347422 O\n0.858323 0.579012 0.946793 O\n0.657828 0.179129 0.547110 O\n0.459522 0.780180 0.146560 O\n0.258141 0.379199 0.747321 O\n0.344307 0.075196 0.441269 O\n0.145458 0.674714 0.042596 O\n0.945046 0.274777 0.642899 O\n0.744886 0.875004 0.242991 O\n0.545270 0.474968 0.842856 O\n0.249994 0.883644 0.251587 O\n0.049358 0.485724 0.851813 O\n0.849558 0.083558 0.451500 O\n0.649071 0.683386 0.051498 O\n0.449542 0.283425 0.651358 O\n0.420064 0.128615 0.247750 O\n0.220065 0.728523 0.847439 O\n0.019873 0.328907 0.447584 O\n0.820759 0.928449 0.047743 O\n0.619894 0.528771 0.647382 O\n0.114609 0.026358 0.145645 O\n0.915496 0.626997 0.745953 O\n0.715496 0.227405 0.346029 O\n0.515327 0.827062 0.946101 O\n0.315578 0.427413 0.546095 O\n0.217096 0.230096 0.349162 O\n0.016625 0.830618 0.950091 O\n0.817049 0.430246 0.548876 O\n0.616801 0.030081 0.149133 O\n0.416947 0.630173 0.748849 O\n0.980127 0.671093 0.552416 O\n0.779935 0.271477 0.152561 O\n0.579936 0.871385 0.752250 O\n0.380106 0.471229 0.352618 O\n0.179241 0.071551 0.952257 O\n0.284504 0.772595 0.653971 O\n0.084504 0.373003 0.254047 O\n0.885391 0.973642 0.854355 O\n0.684422 0.572587 0.453905 O\n0.484673 0.172938 0.053899 O\n0.182951 0.569754 0.451124 O\n0.983375 0.169382 0.049909 O\n0.782904 0.769904 0.650838 O\n0.583053 0.369827 0.251151 O\n0.383199 0.969919 0.850867 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Ba",
"Nb",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-Nb-O",
"density": 8.289886806390498,
"density_atomic": 0.06978703679570165,
"volume": 1432.9308793085083,
"volume_molar": 8.629311454546409,
"formula_full": "Ba20 Nb4 Ir16 O60",
"formula_reduced": "Ba5NbIr4O15",
"formula_anonymous": "AB4C5D15",
"energy": -746.9255479000001,
"energy_per_atom": -7.469255479000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -705.7055479,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.139000Z",
"spacegroup": 2
},
{
"id": "mp-1228273",
"created_at": "2022-09-04T14:39:35.011507Z",
"structure_string": "Ba6 Na2 Ir2 Ru2 O18\n1.0\n2.988584 -5.176379 0.000000\n2.988584 5.176379 0.000000\n0.000000 0.000000 14.487637\nBa Na Ir Ru O\n6 2 2 2 18\ndirect\n0.000000 0.000000 0.749575 Ba\n0.000000 0.000000 0.249575 Ba\n0.666667 0.333333 0.412372 Ba\n0.333333 0.666667 0.589324 Ba\n0.333333 0.666667 0.912372 Ba\n0.666667 0.333333 0.089324 Ba\n0.000000 0.000000 0.499986 Na\n0.000000 0.000000 0.999986 Na\n0.666667 0.333333 0.664981 Ir\n0.333333 0.666667 0.164981 Ir\n0.333333 0.666667 0.339025 Ru\n0.666667 0.333333 0.839025 Ru\n0.820226 0.640452 0.908605 O\n0.820226 0.179774 0.908605 O\n0.359548 0.179774 0.908605 O\n0.180214 0.360428 0.091122 O\n0.180214 0.819786 0.091122 O\n0.639572 0.819786 0.091122 O\n0.179774 0.359548 0.408605 O\n0.179774 0.820226 0.408605 O\n0.640452 0.820226 0.408605 O\n0.819786 0.639572 0.591122 O\n0.819786 0.180214 0.591122 O\n0.360428 0.180214 0.591122 O\n0.508123 0.016247 0.748531 O\n0.508123 0.491877 0.748531 O\n0.983753 0.491877 0.748531 O\n0.491877 0.983753 0.248531 O\n0.491877 0.508123 0.248531 O\n0.016247 0.508123 0.248531 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Ir",
"Ru",
"O"
],
"chemical_system": "Ba-Ir-Na-O-Ru",
"density": 6.4625239521094935,
"density_atomic": 0.06692712503042415,
"volume": 448.24874796821786,
"volume_molar": 8.998056852527906,
"formula_full": "Ba6 Na2 Ir2 Ru2 O18",
"formula_reduced": "Ba3NaIrRuO9",
"formula_anonymous": "ABCD3E9",
"energy": -205.67772607,
"energy_per_atom": -6.855924202333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.31172607,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0019361,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.231000Z",
"spacegroup": 186
},
{
"id": "mp-1228077",
"created_at": "2022-09-04T14:47:16.211060Z",
"structure_string": "Ba4 Na1 Ir3 O12\n1.0\n-4.143946 4.143946 4.143946\n4.143946 -4.143946 4.143946\n4.143946 4.143946 -4.143946\nBa Na Ir O\n4 1 3 12\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.250000 0.750000 0.500000 O\n0.729931 0.729931 0.000000 O\n0.270069 0.270069 0.000000 O\n0.750000 0.250000 0.500000 O\n0.270069 0.000000 0.270069 O\n0.729931 0.000000 0.729931 O\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.250000 O\n0.500000 0.750000 0.250000 O\n0.000000 0.729931 0.729931 O\n0.500000 0.250000 0.750000 O\n0.000000 0.270069 0.270069 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-Na-O",
"density": 7.822700405383992,
"density_atomic": 0.0702631703872171,
"volume": 284.6441441480781,
"volume_molar": 8.570835512847284,
"formula_full": "Ba4 Na1 Ir3 O12",
"formula_reduced": "Ba4Na(IrO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -135.67269742000002,
"energy_per_atom": -6.783634871000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.42869742,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9474985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.997000Z",
"spacegroup": 229
},
{
"id": "mp-20529",
"created_at": "2022-09-04T14:48:27.420824Z",
"structure_string": "Ba6 Na2 Ir4 O18\n1.0\n5.156375 2.990372 0.000000\n-5.156375 2.990372 0.000000\n0.000000 0.571413 14.862755\nBa Na Ir O\n6 2 4 18\ndirect\n0.328044 0.660010 0.584748 Ba\n0.998575 0.001425 0.750000 Ba\n0.339990 0.671956 0.915252 Ba\n0.671956 0.339990 0.415252 Ba\n0.001425 0.998575 0.250000 Ba\n0.660010 0.328044 0.084748 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.684150 0.347712 0.842550 Ir\n0.347712 0.684150 0.342550 Ir\n0.315850 0.652288 0.157450 Ir\n0.652288 0.315850 0.657450 Ir\n0.146168 0.329960 0.097944 O\n0.670040 0.853832 0.402056 O\n0.853832 0.670040 0.902056 O\n0.329960 0.146168 0.597944 O\n0.794125 0.142777 0.590737 O\n0.857223 0.205875 0.909263 O\n0.205875 0.857223 0.409263 O\n0.142777 0.794125 0.090737 O\n0.794425 0.610558 0.576903 O\n0.389442 0.205575 0.923097 O\n0.205575 0.389442 0.423097 O\n0.610558 0.794425 0.076903 O\n0.035849 0.519207 0.260392 O\n0.480793 0.964151 0.239608 O\n0.964151 0.480793 0.739608 O\n0.519207 0.035849 0.760392 O\n0.481282 0.518718 0.250000 O\n0.518718 0.481282 0.750000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-Na-O",
"density": 6.980498281962434,
"density_atomic": 0.06545189552313098,
"volume": 458.35188973859243,
"volume_molar": 9.200865325392677,
"formula_full": "Ba6 Na2 Ir4 O18",
"formula_reduced": "Ba3NaIr2O9",
"formula_anonymous": "AB2C3D9",
"energy": -203.01535215,
"energy_per_atom": -6.767178405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.64935215,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0151791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.342000Z",
"spacegroup": 15
},
{
"id": "mp-9746",
"created_at": "2022-09-04T14:48:24.444599Z",
"structure_string": "Ba6 Na2 Ir2 O12\n1.0\n4.995527 -5.126964 0.000000\n4.995527 5.126964 0.000000\n-0.266332 0.000000 7.153329\nBa Na Ir O\n6 2 2 12\ndirect\n0.750000 0.393815 0.106185 Ba\n0.106185 0.750000 0.393815 Ba\n0.393815 0.106185 0.750000 Ba\n0.250000 0.606185 0.893815 Ba\n0.893815 0.250000 0.606185 Ba\n0.606185 0.893815 0.250000 Ba\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.448767 0.766393 0.581787 O\n0.581787 0.448767 0.766393 O\n0.766393 0.581787 0.448767 O\n0.051233 0.918213 0.733607 O\n0.733607 0.051233 0.918213 O\n0.918213 0.733607 0.051233 O\n0.551233 0.233607 0.418213 O\n0.418213 0.551233 0.233607 O\n0.233607 0.418213 0.551233 O\n0.948767 0.081787 0.266393 O\n0.081787 0.266393 0.948767 O\n0.266393 0.948767 0.081787 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-Na-O",
"density": 6.554630730831715,
"density_atomic": 0.06004030735104918,
"volume": 366.42050933164586,
"volume_molar": 10.030163111573023,
"formula_full": "Ba6 Na2 Ir2 O12",
"formula_reduced": "Ba3NaIrO6",
"formula_anonymous": "ABC3D6",
"energy": -143.47613428,
"energy_per_atom": -6.521642467272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.23213428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9987479,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:59.418000Z",
"spacegroup": 167
}
]
}