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=23",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=21",
"results": [
{
"id": "mp-1522007",
"created_at": "2022-09-04T14:44:04.703777Z",
"structure_string": "Sr1 Ca1 Eu1 Bi1 O6\n1.0\n0.000000 -4.323320 -4.323320\n4.323320 -0.000000 -4.323320\n4.323320 -4.323320 0.000000\nSr Ca Eu Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 -0.000000 Bi\n0.757153 0.242847 0.242847 O\n0.242847 0.757153 0.757153 O\n0.757153 0.242847 0.757153 O\n0.242847 0.757153 0.242847 O\n0.757153 0.757153 0.242847 O\n0.242847 0.242847 0.757153 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Eu",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Eu-O-Sr",
"density": 6.00695792673532,
"density_atomic": 0.06187537704767301,
"volume": 161.61517678179672,
"volume_molar": 9.732693435322636,
"formula_full": "Sr1 Ca1 Eu1 Bi1 O6",
"formula_reduced": "SrCaEuBiO6",
"formula_anonymous": "ABCDE6",
"energy": -71.85097083,
"energy_per_atom": -7.185097083,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.72897083,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.459000Z",
"spacegroup": 216
},
{
"id": "mp-1519752",
"created_at": "2022-09-04T14:44:11.947579Z",
"structure_string": "Ba4 Dy4 Sn4 Sb4 O24\n1.0\n8.456494 0.000000 0.000000\n0.000000 8.460036 0.000000\n0.000000 0.000000 8.400805\nBa Dy Sn Sb O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.750000 Dy\n0.250000 0.750000 0.250000 Dy\n0.750000 0.250000 0.250000 Dy\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 -0.000000 Sn\n0.500000 -0.000000 0.000000 Sn\n0.000000 -0.000000 0.500000 Sn\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.750000 Sb\n0.014438 0.209722 0.275589 O\n0.985562 0.790278 0.275589 O\n0.985562 0.209722 0.724411 O\n0.014438 0.790278 0.724411 O\n0.288461 0.014357 0.223316 O\n0.288461 0.985643 0.776684 O\n0.711539 0.985643 0.223316 O\n0.711539 0.014357 0.776684 O\n0.222280 0.268287 0.013634 O\n0.777720 0.268287 0.986366 O\n0.222280 0.731713 0.986366 O\n0.777720 0.731713 0.013634 O\n0.485562 0.290278 0.224412 O\n0.514438 0.709722 0.224412 O\n0.514438 0.290278 0.775589 O\n0.485562 0.709722 0.775589 O\n0.211539 0.485643 0.276684 O\n0.211539 0.514357 0.723316 O\n0.788461 0.514357 0.276684 O\n0.788461 0.485643 0.723316 O\n0.277720 0.231713 0.486366 O\n0.722280 0.231713 0.513634 O\n0.277720 0.768287 0.513634 O\n0.722280 0.768287 0.486366 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Dy",
"Sn",
"Sb",
"O"
],
"chemical_system": "Ba-Dy-O-Sb-Sn",
"density": 7.032067764803274,
"density_atomic": 0.06655436301576989,
"volume": 601.012438365943,
"volume_molar": 9.048453755876334,
"formula_full": "Ba4 Dy4 Sn4 Sb4 O24",
"formula_reduced": "BaDySnSbO6",
"formula_anonymous": "ABCDE6",
"energy": -282.78688589,
"energy_per_atom": -7.06967214725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.29888589,
"band_gap": 2.5013,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.755000Z",
"spacegroup": 48
},
{
"id": "mp-1519052",
"created_at": "2022-09-04T14:43:48.689706Z",
"structure_string": "K1 Ca1 In1 W1 O6\n1.0\n0.000000 -4.088485 -4.088485\n4.088485 0.000000 -4.088485\n4.088485 -4.088485 0.000000\nK Ca In W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 W\n0.737612 0.262388 0.262388 O\n0.262388 0.737612 0.737612 O\n0.737612 0.262388 0.737612 O\n0.262388 0.737612 0.262388 O\n0.737612 0.737612 0.262388 O\n0.262388 0.262388 0.737612 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ca",
"In",
"W",
"O"
],
"chemical_system": "Ca-In-K-O-W",
"density": 5.756454434122465,
"density_atomic": 0.07316152983078454,
"volume": 136.68385588886701,
"volume_molar": 8.231294197823122,
"formula_full": "K1 Ca1 In1 W1 O6",
"formula_reduced": "KCaInWO6",
"formula_anonymous": "ABCDE6",
"energy": -72.13282056999999,
"energy_per_atom": -7.213282056999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.57282057,
"band_gap": 3.432,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.350000Z",
"spacegroup": 216
},
{
"id": "mp-1516479",
"created_at": "2022-09-04T14:44:56.178683Z",
"structure_string": "Sr1 Nd1 Hf1 V1 O6\n1.0\n-0.000000 -4.032873 -4.032873\n4.032873 -0.000000 -4.032873\n4.032873 -4.032873 0.000000\nSr Nd Hf V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Nd\n-0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 V\n0.746626 0.253374 0.253374 O\n0.253374 0.746626 0.746626 O\n0.746626 0.253374 0.746626 O\n0.253374 0.746626 0.253374 O\n0.746626 0.746626 0.253374 O\n0.253374 0.253374 0.746626 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Hf",
"V",
"O"
],
"chemical_system": "Hf-Nd-O-Sr-V",
"density": 7.054344045675827,
"density_atomic": 0.07623007850529619,
"volume": 131.18181426646748,
"volume_molar": 7.8999535066484325,
"formula_full": "Sr1 Nd1 Hf1 V1 O6",
"formula_reduced": "SrNdHfVO6",
"formula_anonymous": "ABCDE6",
"energy": -88.47235178,
"energy_per_atom": -8.847235178,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.65035178,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.456000Z",
"spacegroup": 216
},
{
"id": "mp-1519850",
"created_at": "2022-09-04T14:45:31.349459Z",
"structure_string": "Ba1 Eu1 Bi1 Sb1 O6\n1.0\n-0.000000 -4.306724 -4.306724\n4.306724 -0.000000 -4.306724\n4.306724 -4.306724 0.000000\nBa Eu Bi Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Eu\n-0.000000 0.000000 -0.000000 Bi\n0.500000 0.500000 0.500000 Sb\n0.733290 0.266710 0.266710 O\n0.266710 0.733290 0.733290 O\n0.733290 0.266710 0.733290 O\n0.266710 0.733290 0.266710 O\n0.733290 0.733290 0.266710 O\n0.266710 0.266710 0.733290 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Eu",
"Bi",
"Sb",
"O"
],
"chemical_system": "Ba-Bi-Eu-O-Sb",
"density": 7.442311857830972,
"density_atomic": 0.06259344902972146,
"volume": 159.76112764215415,
"volume_molar": 9.621039986373791,
"formula_full": "Ba1 Eu1 Bi1 Sb1 O6",
"formula_reduced": "BaEuBiSbO6",
"formula_anonymous": "ABCDE6",
"energy": -73.66104307,
"energy_per_atom": -7.3661043070000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.53904307,
"band_gap": 0.0944000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.245000Z",
"spacegroup": 216
},
{
"id": "mp-1521711",
"created_at": "2022-09-04T14:44:56.225799Z",
"structure_string": "K1 La1 Ti1 Nb1 O6\n1.0\n-0.000000 -4.004678 -4.004678\n4.004678 0.000000 -4.004678\n4.004678 -4.004678 0.000000\nK La Ti Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Ti\n-0.000000 0.000000 -0.000000 Nb\n0.747582 0.252418 0.252418 O\n0.252418 0.747582 0.747582 O\n0.747582 0.252418 0.747582 O\n0.252418 0.747582 0.252418 O\n0.747582 0.747582 0.252418 O\n0.252418 0.252418 0.747582 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Ti",
"Nb",
"O"
],
"chemical_system": "K-La-Nb-O-Ti",
"density": 5.362006667563903,
"density_atomic": 0.07785153831358664,
"volume": 128.44961341315977,
"volume_molar": 7.735416525416321,
"formula_full": "K1 La1 Ti1 Nb1 O6",
"formula_reduced": "KLaTiNbO6",
"formula_anonymous": "ABCDE6",
"energy": -86.14321462999999,
"energy_per_atom": -8.614321463,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.02121463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.130000Z",
"spacegroup": 216
},
{
"id": "mp-1227838",
"created_at": "2022-09-04T14:45:31.871412Z",
"structure_string": "Ba1 Nd1 Fe1 Co1 O6\n1.0\n3.910115 0.000000 0.000000\n0.000000 3.910115 0.000000\n0.000000 0.000000 7.915357\nBa Nd Fe Co O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.995842 Ba\n0.000000 0.000000 0.503654 Nd\n0.500000 0.500000 0.253033 Fe\n0.500000 0.500000 0.747704 Co\n0.500000 0.500000 0.001509 O\n0.000000 0.500000 0.721339 O\n0.500000 0.000000 0.721339 O\n0.000000 0.500000 0.275037 O\n0.500000 0.000000 0.275037 O\n0.500000 0.500000 0.505506 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Nd",
"Fe",
"Co",
"O"
],
"chemical_system": "Ba-Co-Fe-Nd-O",
"density": 6.755660580235835,
"density_atomic": 0.08263241234005052,
"volume": 121.01788773693069,
"volume_molar": 7.287867544296745,
"formula_full": "Ba1 Nd1 Fe1 Co1 O6",
"formula_reduced": "BaNdFeCoO6",
"formula_anonymous": "ABCDE6",
"energy": -75.31513359,
"energy_per_atom": -7.531513359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.29913359,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0003537,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.877000Z",
"spacegroup": 99
},
{
"id": "mp-1516612",
"created_at": "2022-09-04T14:45:02.876752Z",
"structure_string": "K4 Ca4 Tb4 Bi4 O24\n1.0\n8.535903 0.000000 0.000000\n0.000000 8.541574 0.000000\n0.000000 0.000000 8.619206\nK Ca Tb Bi 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\n-0.000000 -0.000000 0.500000 K\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 -0.000000 Ca\n0.000000 -0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.250000 0.750000 Tb\n0.250000 0.750000 0.750000 Tb\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\n0.992571 0.216851 0.272463 O\n0.007429 0.783149 0.272463 O\n0.007429 0.216851 0.727537 O\n0.992571 0.783149 0.727537 O\n0.283156 0.992145 0.195110 O\n0.283156 0.007855 0.804890 O\n0.716844 0.007855 0.195110 O\n0.716844 0.992145 0.804890 O\n0.215152 0.265384 0.992633 O\n0.784848 0.265384 0.007367 O\n0.215152 0.734616 0.007367 O\n0.784848 0.734616 0.992633 O\n0.507429 0.283149 0.227537 O\n0.492571 0.716851 0.227537 O\n0.492571 0.283149 0.772463 O\n0.507429 0.716851 0.772463 O\n0.216844 0.507855 0.304890 O\n0.216844 0.492145 0.695110 O\n0.783156 0.492145 0.304890 O\n0.783156 0.507855 0.695110 O\n0.284848 0.234616 0.507367 O\n0.715152 0.234616 0.492633 O\n0.284848 0.765384 0.492633 O\n0.715152 0.765384 0.507367 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Ca",
"Tb",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-K-O-Tb",
"density": 5.740067759257179,
"density_atomic": 0.06365101769390834,
"volume": 628.4267156945734,
"volume_molar": 9.461185348143056,
"formula_full": "K4 Ca4 Tb4 Bi4 O24",
"formula_reduced": "KCaTbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -258.50041533,
"energy_per_atom": -6.462510383250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.01241533,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.545000Z",
"spacegroup": 48
},
{
"id": "mp-1518694",
"created_at": "2022-09-04T14:46:23.067650Z",
"structure_string": "Sr4 Tb4 Eu4 Co4 O24\n1.0\n9.385781 0.000000 0.000000\n0.000000 9.357477 0.000000\n0.000000 0.000000 9.411782\nSr Tb Eu Co O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.250540 0.249340 0.249621 Tb\n0.749460 0.750660 0.249621 Tb\n0.749460 0.249340 0.750379 Tb\n0.250540 0.750660 0.750379 Tb\n-0.000000 0.500000 -0.000000 Eu\n-0.000000 0.000000 0.500000 Eu\n-0.000000 0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.746452 0.750702 0.749155 Co\n0.253548 0.249298 0.749155 Co\n0.253548 0.750702 0.250845 Co\n0.746452 0.249298 0.250845 Co\n0.979704 0.226414 0.269769 O\n0.020296 0.773586 0.269769 O\n0.020296 0.226414 0.730231 O\n0.979704 0.773586 0.730231 O\n0.266484 0.978672 0.229085 O\n0.266484 0.021328 0.770915 O\n0.733516 0.021328 0.229085 O\n0.733516 0.978672 0.770915 O\n0.223974 0.271657 0.979456 O\n0.776026 0.271657 0.020544 O\n0.223974 0.728343 0.020544 O\n0.776026 0.728343 0.979456 O\n0.522196 0.271906 0.232072 O\n0.477804 0.728094 0.232072 O\n0.477804 0.271906 0.767928 O\n0.522196 0.728094 0.767928 O\n0.229510 0.520891 0.269741 O\n0.229510 0.479109 0.730259 O\n0.770490 0.479109 0.269741 O\n0.770490 0.520891 0.730259 O\n0.269721 0.230255 0.521147 O\n0.730279 0.230255 0.478853 O\n0.269721 0.769745 0.478853 O\n0.730279 0.769745 0.521147 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Tb",
"Eu",
"Co",
"O"
],
"chemical_system": "Co-Eu-O-Sr-Tb",
"density": 4.447108868616777,
"density_atomic": 0.04839037048812954,
"volume": 826.6107408665583,
"volume_molar": 12.444915588065745,
"formula_full": "Sr4 Tb4 Eu4 Co4 O24",
"formula_reduced": "SrTbEuCoO6",
"formula_anonymous": "ABCDE6",
"energy": -276.46123769,
"energy_per_atom": -6.911530942250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.42123769,
"band_gap": 0.0590999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.8408889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.410000Z",
"spacegroup": 16
},
{
"id": "mp-1521614",
"created_at": "2022-09-04T14:46:23.613127Z",
"structure_string": "K4 Ca4 Pr4 W4 O24\n1.0\n8.445435 0.000000 0.000000\n0.000000 8.506697 0.000000\n0.000000 0.000000 8.458196\nK Ca Pr 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 Ca\n0.500000 -0.000000 -0.000000 Ca\n0.000000 0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.750000 0.250000 Pr\n0.750000 0.250000 0.250000 Pr\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\n0.024267 0.214587 0.275950 O\n0.975733 0.785413 0.275950 O\n0.975733 0.214587 0.724050 O\n0.024267 0.785413 0.724050 O\n0.283710 0.023338 0.200886 O\n0.283710 0.976662 0.799114 O\n0.716290 0.976662 0.200886 O\n0.716290 0.023338 0.799114 O\n0.214660 0.273089 0.024614 O\n0.785340 0.273089 0.975386 O\n0.214660 0.726911 0.975386 O\n0.785340 0.726911 0.024614 O\n0.475733 0.285413 0.224050 O\n0.524267 0.714587 0.224050 O\n0.524267 0.285413 0.775950 O\n0.475733 0.714587 0.775950 O\n0.216290 0.476662 0.299114 O\n0.216290 0.523338 0.700886 O\n0.783710 0.523338 0.299114 O\n0.783710 0.476662 0.700886 O\n0.285340 0.226911 0.475386 O\n0.714660 0.226911 0.524614 O\n0.285340 0.773089 0.524614 O\n0.714660 0.773089 0.475386 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Ca",
"Pr",
"W",
"O"
],
"chemical_system": "Ca-K-O-Pr-W",
"density": 5.464484168501942,
"density_atomic": 0.06582627183486833,
"volume": 607.6601163186626,
"volume_molar": 9.148536886772398,
"formula_full": "K4 Ca4 Pr4 W4 O24",
"formula_reduced": "KCaPrWO6",
"formula_anonymous": "ABCDE6",
"energy": -314.20934671000003,
"energy_per_atom": -7.855233667750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.96934671,
"band_gap": 2.8469000000000007,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.484000Z",
"spacegroup": 48
},
{
"id": "mp-1519309",
"created_at": "2022-09-04T14:45:56.988207Z",
"structure_string": "Ba2 Sr2 Pr2 Nb2 O12\n1.0\n6.075182 0.010327 0.021413\n0.014893 6.135466 -0.025877\n0.036329 -0.030894 8.616754\nBa Sr Pr Nb O\n2 2 2 2 12\ndirect\n0.993550 0.030604 0.250397 Ba\n0.006450 0.969396 0.749603 Ba\n0.509340 0.538515 0.252027 Sr\n0.490660 0.461485 0.747973 Sr\n0.500000 0.000000 -0.000000 Pr\n0.000000 0.500000 0.500000 Pr\n0.000000 0.500000 -0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.193592 0.234700 0.958399 O\n0.314187 0.727451 0.547427 O\n0.806408 0.765300 0.041601 O\n0.685813 0.272549 0.452573 O\n0.267354 0.691287 0.951853 O\n0.233787 0.194351 0.534385 O\n0.732646 0.308713 0.048147 O\n0.766213 0.805649 0.465615 O\n0.429245 0.962303 0.270808 O\n0.090316 0.489717 0.228597 O\n0.570755 0.037697 0.729192 O\n0.909684 0.510283 0.771403 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Pr",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Pr-Sr",
"density": 5.73649367504305,
"density_atomic": 0.06227221218451694,
"volume": 321.1705397704292,
"volume_molar": 9.670670992313513,
"formula_full": "Ba2 Sr2 Pr2 Nb2 O12",
"formula_reduced": "BaSrPrNbO6",
"formula_anonymous": "ABCDE6",
"energy": -163.42801478,
"energy_per_atom": -8.171400739000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.18401478,
"band_gap": 3.0167,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.373000Z",
"spacegroup": 2
},
{
"id": "mp-1522438",
"created_at": "2022-09-04T14:45:24.860563Z",
"structure_string": "Ba1 Nd1 Eu1 W1 O6\n1.0\n-0.000000 -4.314633 -4.314633\n4.314633 -0.000000 -4.314633\n4.314633 -4.314633 0.000000\nBa Nd Eu W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n-0.000000 0.000000 -0.000000 Nd\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 W\n0.731980 0.268020 0.268020 O\n0.268020 0.731980 0.731980 O\n0.731980 0.268020 0.731980 O\n0.268020 0.731980 0.268020 O\n0.731980 0.731980 0.268020 O\n0.268020 0.268020 0.731980 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Nd",
"Eu",
"W",
"O"
],
"chemical_system": "Ba-Eu-Nd-O-W",
"density": 7.373980685229987,
"density_atomic": 0.0622498661469393,
"volume": 160.64291570354933,
"volume_molar": 9.674142504635885,
"formula_full": "Ba1 Nd1 Eu1 W1 O6",
"formula_reduced": "BaNdEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -88.79687705,
"energy_per_atom": -8.879687705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.23687705,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.133000Z",
"spacegroup": 216
}
]
}