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=-formula_anonymous&page=111",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=109",
"results": [
{
"id": "mp-1520906",
"created_at": "2022-09-04T14:40:24.042984Z",
"structure_string": "Sr1 Ca1 Gd1 Bi1 O6\n1.0\n0.000000 -4.311256 -4.311256\n4.311256 0.000000 -4.311256\n4.311256 -4.311256 0.000000\nSr Ca Gd Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Bi\n0.756856 0.243144 0.243144 O\n0.243144 0.756856 0.756856 O\n0.756856 0.243144 0.756856 O\n0.243144 0.756856 0.243144 O\n0.756856 0.756856 0.243144 O\n0.243144 0.243144 0.756856 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Gd",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Gd-O-Sr",
"density": 6.11229519451645,
"density_atomic": 0.06239626142310017,
"volume": 160.26601228864376,
"volume_molar": 9.651444850461026,
"formula_full": "Sr1 Ca1 Gd1 Bi1 O6",
"formula_reduced": "SrCaGdBiO6",
"formula_anonymous": "ABCDE6",
"energy": -77.73083716,
"energy_per_atom": -7.7730837159999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.60883716,
"band_gap": 1.7155,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.870000Z",
"spacegroup": 216
},
{
"id": "mp-1522308",
"created_at": "2022-09-04T14:43:36.144376Z",
"structure_string": "Ba2 Sr2 Ce2 Ti2 O12\n1.0\n5.963318 -0.012566 -0.007892\n-0.013028 5.936370 -0.010465\n-0.011436 -0.015060 8.399334\nBa Sr Ce Ti O\n2 2 2 2 12\ndirect\n0.503574 0.510161 0.249569 Ba\n0.496426 0.489839 0.750431 Ba\n0.000762 0.015422 0.252228 Sr\n0.999238 0.984578 0.747772 Sr\n-0.000000 0.500000 -0.000000 Ce\n0.500000 -0.000000 0.500000 Ce\n0.500000 -0.000000 -0.000000 Ti\n-0.000000 0.500000 0.500000 Ti\n0.241679 0.211732 0.968012 O\n0.252299 0.718011 0.523384 O\n0.758321 0.788268 0.031988 O\n0.747701 0.281989 0.476616 O\n0.283879 0.746313 0.974103 O\n0.209341 0.237973 0.528412 O\n0.716121 0.253687 0.025897 O\n0.790659 0.762027 0.471588 O\n0.437235 0.000881 0.234955 O\n0.043803 0.485241 0.264951 O\n0.562765 0.999119 0.765045 O\n0.956197 0.514759 0.735049 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ce",
"Ti",
"O"
],
"chemical_system": "Ba-Ce-O-Sr-Ti",
"density": 5.684397753130979,
"density_atomic": 0.06726364247760072,
"volume": 297.33745101092535,
"volume_molar": 8.953039916036984,
"formula_full": "Ba2 Sr2 Ce2 Ti2 O12",
"formula_reduced": "BaSrCeTiO6",
"formula_anonymous": "ABCDE6",
"energy": -164.64868437,
"energy_per_atom": -8.2324342185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.40468437,
"band_gap": 2.1393000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.914000Z",
"spacegroup": 2
},
{
"id": "mp-1523078",
"created_at": "2022-09-04T14:41:18.804419Z",
"structure_string": "Ba2 Eu2 Gd2 Sb2 O12\n1.0\n4.341462 -4.361725 0.000000\n4.341462 4.361725 0.000000\n0.000000 0.000000 8.947010\nBa Eu Gd Sb O\n2 2 2 2 12\ndirect\n0.500000 0.500000 0.250000 Ba\n0.500000 0.500000 0.750000 Ba\n0.000000 -0.000000 0.250000 Eu\n0.000000 -0.000000 0.750000 Eu\n0.000000 0.500000 -0.000000 Gd\n0.500000 -0.000000 0.500000 Gd\n0.000000 0.500000 0.500000 Sb\n0.500000 -0.000000 -0.000000 Sb\n0.000000 0.500000 0.264816 O\n0.500000 -0.000000 0.235184 O\n0.000000 0.500000 0.735184 O\n0.500000 -0.000000 0.764816 O\n0.318394 0.708680 0.000000 O\n0.681606 0.291320 -0.000000 O\n0.794588 0.829198 -0.000000 O\n0.205412 0.170802 0.000000 O\n0.829198 0.794588 0.500000 O\n0.170802 0.205412 0.500000 O\n0.291320 0.681606 0.500000 O\n0.708680 0.318394 0.500000 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Eu",
"Gd",
"Sb",
"O"
],
"chemical_system": "Ba-Eu-Gd-O-Sb",
"density": 6.510876277606156,
"density_atomic": 0.05902388512771395,
"volume": 338.84587496612016,
"volume_molar": 10.202887774956677,
"formula_full": "Ba2 Eu2 Gd2 Sb2 O12",
"formula_reduced": "BaEuGdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -179.03634684,
"energy_per_atom": -8.951817342,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.79234684,
"band_gap": 0.0457999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0008323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.160000Z",
"spacegroup": 66
},
{
"id": "mp-1517951",
"created_at": "2022-09-04T14:45:17.544942Z",
"structure_string": "Ca1 V1 Sn1 W1 O6\n1.0\n-0.000000 -4.014127 -4.014127\n4.014127 -0.000000 -4.014127\n4.014127 -4.014127 0.000000\nCa V Sn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n-0.000000 -0.000000 -0.000000 V\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 W\n0.742448 0.257552 0.257552 O\n0.257552 0.742448 0.742448 O\n0.742448 0.257552 0.742448 O\n0.257552 0.742448 0.257552 O\n0.742448 0.742448 0.257552 O\n0.257552 0.257552 0.742448 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"V",
"Sn",
"W",
"O"
],
"chemical_system": "Ca-O-Sn-V-W",
"density": 6.284300384173869,
"density_atomic": 0.0773030586989321,
"volume": 129.36098736980694,
"volume_molar": 7.7903007479355955,
"formula_full": "Ca1 V1 Sn1 W1 O6",
"formula_reduced": "CaVSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -80.35436965000001,
"energy_per_atom": -8.035436965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.09436965,
"band_gap": 0.4579999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.212000Z",
"spacegroup": 216
},
{
"id": "mp-1521285",
"created_at": "2022-09-04T14:39:34.734596Z",
"structure_string": "Ca4 Tb4 Eu4 V4 O24\n1.0\n9.326884 0.000000 0.000000\n0.000000 8.958350 0.000000\n0.000000 0.000000 9.140992\nCa Tb Eu V O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 -0.000000 -0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.747329 0.755225 0.746868 Tb\n0.252671 0.244775 0.746868 Tb\n0.252671 0.755225 0.253132 Tb\n0.747329 0.244775 0.253132 Tb\n0.000000 0.500000 0.500000 Eu\n0.500000 -0.000000 0.500000 Eu\n0.500000 0.500000 -0.000000 Eu\n0.000000 0.500000 -0.000000 Eu\n0.251152 0.246905 0.251936 V\n0.748848 0.753095 0.251936 V\n0.748848 0.246905 0.748064 V\n0.251152 0.753095 0.748064 V\n0.019479 0.209131 0.285242 O\n0.980521 0.790869 0.285242 O\n0.980521 0.209131 0.714758 O\n0.019479 0.790869 0.714758 O\n0.285824 0.019318 0.208815 O\n0.285824 0.980682 0.791185 O\n0.714176 0.980682 0.208815 O\n0.714176 0.019318 0.791185 O\n0.208663 0.285239 0.019304 O\n0.791337 0.285239 0.980696 O\n0.208663 0.714761 0.980696 O\n0.791337 0.714761 0.019304 O\n0.480470 0.290458 0.215787 O\n0.519530 0.709542 0.215787 O\n0.519530 0.290458 0.784213 O\n0.480470 0.709542 0.784213 O\n0.215345 0.481000 0.290240 O\n0.215345 0.519000 0.709760 O\n0.784655 0.519000 0.290240 O\n0.784655 0.481000 0.709760 O\n0.291989 0.214673 0.480417 O\n0.708011 0.214673 0.519583 O\n0.291989 0.785327 0.519583 O\n0.708011 0.785327 0.480417 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"Tb",
"Eu",
"V",
"O"
],
"chemical_system": "Ca-Eu-O-Tb-V",
"density": 4.330099379657591,
"density_atomic": 0.05237234991617012,
"volume": 763.7617953753471,
"volume_molar": 11.498702597151643,
"formula_full": "Ca4 Tb4 Eu4 V4 O24",
"formula_reduced": "CaTbEuVO6",
"formula_anonymous": "ABCDE6",
"energy": -313.88892581,
"energy_per_atom": -7.84722314525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.60092581,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.4357474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.420000Z",
"spacegroup": 16
},
{
"id": "mp-1518786",
"created_at": "2022-09-04T14:41:18.812850Z",
"structure_string": "K4 Sr4 Bi4 W4 O24\n1.0\n8.491958 0.000000 0.000000\n0.000000 8.509445 0.000000\n0.000000 0.000000 8.483257\nK Sr Bi W O\n4 4 4 4 24\ndirect\n0.500000 -0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.000000 0.500000 -0.000000 K\n0.000000 -0.000000 0.500000 K\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 -0.000000 -0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.023256 0.221968 0.273715 O\n0.976744 0.778032 0.273715 O\n0.976744 0.221968 0.726285 O\n0.023256 0.778032 0.726285 O\n0.275737 0.022302 0.211097 O\n0.275737 0.977698 0.788903 O\n0.724263 0.977698 0.211097 O\n0.724263 0.022302 0.788903 O\n0.220329 0.268377 0.023536 O\n0.779671 0.268377 0.976464 O\n0.220329 0.731623 0.976464 O\n0.779671 0.731623 0.023536 O\n0.476744 0.278032 0.226285 O\n0.523256 0.721968 0.226285 O\n0.523256 0.278032 0.773715 O\n0.476744 0.721968 0.773715 O\n0.224263 0.477698 0.288903 O\n0.224263 0.522302 0.711097 O\n0.775737 0.522302 0.288903 O\n0.775737 0.477698 0.711097 O\n0.279671 0.231623 0.476464 O\n0.720329 0.231623 0.523536 O\n0.279671 0.768377 0.523536 O\n0.720329 0.768377 0.476464 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Sr",
"Bi",
"W",
"O"
],
"chemical_system": "Bi-K-O-Sr-W",
"density": 6.669452970703936,
"density_atomic": 0.06525116861030217,
"volume": 613.0158409712313,
"volume_molar": 9.229169206096325,
"formula_full": "K4 Sr4 Bi4 W4 O24",
"formula_reduced": "KSrBiWO6",
"formula_anonymous": "ABCDE6",
"energy": -289.65187927,
"energy_per_atom": -7.24129698175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.41187927,
"band_gap": 2.1867,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.742000Z",
"spacegroup": 48
},
{
"id": "mp-1516683",
"created_at": "2022-09-04T14:40:27.838175Z",
"structure_string": "Na1 Sr1 Ce1 Mn1 O6\n1.0\n0.000000 -4.111854 -4.111854\n4.111854 -0.000000 -4.111854\n4.111854 -4.111854 -0.000000\nNa Sr Ce Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Mn\n0.732629 0.267371 0.267371 O\n0.267371 0.732629 0.732629 O\n0.732629 0.267371 0.732629 O\n0.267371 0.732629 0.267371 O\n0.732629 0.732629 0.267371 O\n0.267371 0.267371 0.732629 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Ce",
"Mn",
"O"
],
"chemical_system": "Ce-Mn-Na-O-Sr",
"density": 4.796946338777515,
"density_atomic": 0.07192120367722042,
"volume": 139.04105449735815,
"volume_molar": 8.373248016019216,
"formula_full": "Na1 Sr1 Ce1 Mn1 O6",
"formula_reduced": "NaSrCeMnO6",
"formula_anonymous": "ABCDE6",
"energy": -73.60026108000001,
"energy_per_atom": -7.360026108000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.81026108,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.981000Z",
"spacegroup": 216
},
{
"id": "mp-1517069",
"created_at": "2022-09-04T14:40:24.287886Z",
"structure_string": "Ba1 Tb1 Nd1 Fe1 O6\n1.0\n0.000000 -4.141003 -4.141003\n4.141003 0.000000 -4.141003\n4.141003 -4.141003 0.000000\nBa Tb Nd Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Tb\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 Fe\n0.764707 0.235293 0.235293 O\n0.235293 0.764707 0.764707 O\n0.764707 0.235293 0.764707 O\n0.235293 0.764707 0.235293 O\n0.764707 0.764707 0.235293 O\n0.235293 0.235293 0.764707 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Tb",
"Nd",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Nd-O-Tb",
"density": 6.925807420664301,
"density_atomic": 0.0704130844344722,
"volume": 142.01905910408166,
"volume_molar": 8.552587645275395,
"formula_full": "Ba1 Tb1 Nd1 Fe1 O6",
"formula_reduced": "BaTbNdFeO6",
"formula_anonymous": "ABCDE6",
"energy": -77.62501456,
"energy_per_atom": -7.762501456,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.24701456,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.185000Z",
"spacegroup": 216
},
{
"id": "mp-1521301",
"created_at": "2022-09-04T14:40:24.253954Z",
"structure_string": "Na1 Eu1 Ti1 Sn1 O6\n1.0\n0.000000 -3.990271 -3.990271\n3.990271 0.000000 -3.990271\n3.990271 -3.990271 0.000000\nNa Eu Ti Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Sn\n0.744000 0.256000 0.256000 O\n0.256000 0.744000 0.744000 O\n0.744000 0.256000 0.744000 O\n0.256000 0.744000 0.256000 O\n0.744000 0.744000 0.256000 O\n0.256000 0.256000 0.744000 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Eu",
"Ti",
"Sn",
"O"
],
"chemical_system": "Eu-Na-O-Sn-Ti",
"density": 5.717641915768823,
"density_atomic": 0.07869784292618326,
"volume": 127.06828584081734,
"volume_molar": 7.65223103465317,
"formula_full": "Na1 Eu1 Ti1 Sn1 O6",
"formula_reduced": "NaEuTiSnO6",
"formula_anonymous": "ABCDE6",
"energy": -80.15826607,
"energy_per_atom": -8.015826607,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.03626607,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.314000Z",
"spacegroup": 216
},
{
"id": "mp-1519673",
"created_at": "2022-09-04T14:45:12.255125Z",
"structure_string": "Pr1 Eu1 Dy1 Si1 O6\n1.0\n-0.000000 -3.996839 -3.996839\n3.996839 -0.000000 -3.996839\n3.996839 -3.996839 -0.000000\nPr Eu Dy Si O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.250000 Eu\n-0.000000 0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Si\n0.725705 0.274295 0.274295 O\n0.274295 0.725705 0.725705 O\n0.725705 0.274295 0.725705 O\n0.274295 0.725705 0.274295 O\n0.725705 0.725705 0.274295 O\n0.274295 0.274295 0.725705 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Pr",
"Eu",
"Dy",
"Si",
"O"
],
"chemical_system": "Dy-Eu-O-Pr-Si",
"density": 7.535078244351561,
"density_atomic": 0.0783105079618206,
"volume": 127.69678374293508,
"volume_molar": 7.690080062992347,
"formula_full": "Pr1 Eu1 Dy1 Si1 O6",
"formula_reduced": "PrEuDySiO6",
"formula_anonymous": "ABCDE6",
"energy": -89.16251066,
"energy_per_atom": -8.916251066,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.04051066,
"band_gap": 0.0638000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.205000Z",
"spacegroup": 216
},
{
"id": "mp-1518772",
"created_at": "2022-09-04T14:45:58.762997Z",
"structure_string": "Na1 La1 Dy1 Fe1 O6\n1.0\n0.000000 -4.026834 -4.026834\n4.026834 0.000000 -4.026834\n4.026834 -4.026834 0.000000\nNa La Dy Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Fe\n0.731070 0.268930 0.268930 O\n0.268930 0.731070 0.731070 O\n0.731070 0.268930 0.731070 O\n0.268930 0.731070 0.268930 O\n0.731070 0.731070 0.268930 O\n0.268930 0.268930 0.731070 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"La",
"Dy",
"Fe",
"O"
],
"chemical_system": "Dy-Fe-La-Na-O",
"density": 6.055510005338569,
"density_atomic": 0.07657355740934262,
"volume": 130.5933841697149,
"volume_molar": 7.864517417947789,
"formula_full": "Na1 La1 Dy1 Fe1 O6",
"formula_reduced": "NaLaDyFeO6",
"formula_anonymous": "ABCDE6",
"energy": -74.2307438,
"energy_per_atom": -7.42307438,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.8527438,
"band_gap": 0.3405,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.186000Z",
"spacegroup": 216
},
{
"id": "mp-1520136",
"created_at": "2022-09-04T14:47:58.430146Z",
"structure_string": "Ba4 Na4 Ce4 W4 O24\n1.0\n8.496335 0.000000 0.000000\n0.000000 8.456740 0.000000\n0.000000 0.000000 8.433771\nBa Na Ce W O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.500000 -0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 -0.000000 Na\n0.000000 -0.000000 0.500000 Na\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.750000 0.250000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.010639 0.229233 0.286012 O\n0.989361 0.770767 0.286012 O\n0.989361 0.229233 0.713988 O\n0.010639 0.770767 0.713988 O\n0.263245 0.010081 0.219664 O\n0.263245 0.989919 0.780336 O\n0.736755 0.989919 0.219664 O\n0.736755 0.010081 0.780336 O\n0.211349 0.269683 0.022116 O\n0.788651 0.269683 0.977884 O\n0.211349 0.730317 0.977884 O\n0.788651 0.730317 0.022116 O\n0.489361 0.270767 0.213988 O\n0.510639 0.729233 0.213988 O\n0.510639 0.270767 0.786012 O\n0.489361 0.729233 0.786012 O\n0.236755 0.489919 0.280336 O\n0.236755 0.510081 0.719664 O\n0.763245 0.510081 0.280336 O\n0.763245 0.489919 0.719664 O\n0.288651 0.230317 0.477884 O\n0.711349 0.230317 0.522116 O\n0.288651 0.769683 0.522116 O\n0.711349 0.769683 0.477884 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Ce",
"W",
"O"
],
"chemical_system": "Ba-Ce-Na-O-W",
"density": 6.360366980223275,
"density_atomic": 0.06600906489814706,
"volume": 605.9773769211937,
"volume_molar": 9.12320265298751,
"formula_full": "Ba4 Na4 Ce4 W4 O24",
"formula_reduced": "BaNaCeWO6",
"formula_anonymous": "ABCDE6",
"energy": -322.83629614,
"energy_per_atom": -8.0709074035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.59629614,
"band_gap": 0.5205999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.327000Z",
"spacegroup": 48
}
]
}