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_full&page=11565",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_full&page=11563",
"results": [
{
"id": "mp-1214389",
"created_at": "2022-09-04T14:39:25.768258Z",
"structure_string": "Ba2 Pb6 O8\n1.0\n4.002179 -6.931977 0.000000\n4.002179 6.931977 0.000000\n0.000000 0.000000 6.344771\nBa Pb O\n2 6 8\ndirect\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.166193 0.344999 0.250000 Pb\n0.655001 0.821194 0.250000 Pb\n0.344999 0.166193 0.750000 Pb\n0.178806 0.833807 0.250000 Pb\n0.821194 0.655001 0.750000 Pb\n0.833807 0.178806 0.750000 Pb\n0.333333 0.666667 0.250000 O\n0.666667 0.333333 0.750000 O\n0.392069 0.000000 0.000000 O\n0.000000 0.392069 0.000000 O\n0.392069 0.000000 0.500000 O\n0.607931 0.607931 0.000000 O\n0.000000 0.392069 0.500000 O\n0.607931 0.607931 0.500000 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb",
"density": 7.763178440672062,
"density_atomic": 0.045448589900829894,
"volume": 352.046125851483,
"volume_molar": 13.25044577431441,
"formula_full": "Ba2 Pb6 O8",
"formula_reduced": "BaPb3O4",
"formula_anonymous": "AB3C4",
"energy": -95.20767873,
"energy_per_atom": -5.950479920625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.71167873,
"band_gap": 2.0029,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.471000Z",
"spacegroup": 190
},
{
"id": "mp-554245",
"created_at": "2022-09-04T14:42:42.717537Z",
"structure_string": "Ba2 Pb4 I2 F10\n1.0\n6.130211 0.000000 0.000000\n0.000000 6.130211 0.000000\n0.000000 0.000000 10.120162\nBa Pb I F\n2 4 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.693553 Pb\n0.000000 0.500000 0.735634 Pb\n0.500000 0.000000 0.264366 Pb\n0.000000 0.500000 0.306447 Pb\n0.500000 0.500000 0.500000 I\n0.000000 0.000000 0.500000 I\n0.500000 0.000000 0.035374 F\n0.763979 0.263979 0.180162 F\n0.263979 0.236021 0.819838 F\n0.763979 0.736021 0.180162 F\n0.736021 0.763979 0.819838 F\n0.236021 0.263979 0.180162 F\n0.000000 0.500000 0.964626 F\n0.736021 0.236021 0.819838 F\n0.263979 0.763979 0.819838 F\n0.236021 0.736021 0.180162 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Pb",
"I",
"F"
],
"chemical_system": "Ba-F-I-Pb",
"density": 6.755701128668031,
"density_atomic": 0.04732974824532444,
"volume": 380.3104953506311,
"volume_molar": 12.723796308371254,
"formula_full": "Ba2 Pb4 I2 F10",
"formula_reduced": "BaPb2IF5",
"formula_anonymous": "ABC2D5",
"energy": -92.69262272,
"energy_per_atom": -5.149590151111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.31462272,
"band_gap": 2.8346000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003848,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.811000Z",
"spacegroup": 129
},
{
"id": "mp-554116",
"created_at": "2022-09-04T14:43:13.359744Z",
"structure_string": "Ba2 Pb4 Br2 F10\n1.0\n6.042602 0.000000 0.000000\n0.000000 6.042602 0.000000\n0.000000 0.000000 9.874002\nBa Pb Br F\n2 4 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.321544 Pb\n0.500000 0.000000 0.678456 Pb\n0.500000 0.000000 0.276022 Pb\n0.000000 0.500000 0.723978 Pb\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.500000 Br\n0.000000 0.500000 0.959592 F\n0.265498 0.234502 0.811873 F\n0.234502 0.265498 0.188127 F\n0.500000 0.000000 0.040408 F\n0.734502 0.765498 0.811873 F\n0.234502 0.734502 0.188127 F\n0.265498 0.765498 0.811873 F\n0.734502 0.234502 0.811873 F\n0.765498 0.265498 0.188127 F\n0.765498 0.734502 0.188127 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Pb",
"Br",
"F"
],
"chemical_system": "Ba-Br-F-Pb",
"density": 6.693404205418841,
"density_atomic": 0.04992652210769527,
"volume": 360.5298194248869,
"volume_molar": 12.062007337522507,
"formula_full": "Ba2 Pb4 Br2 F10",
"formula_reduced": "BaPb2BrF5",
"formula_anonymous": "ABC2D5",
"energy": -94.08770089,
"energy_per_atom": -5.227094493888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.39970089,
"band_gap": 3.2598,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001617,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.562000Z",
"spacegroup": 129
},
{
"id": "mp-1227878",
"created_at": "2022-09-04T14:45:20.521120Z",
"structure_string": "Ba2 Pb2 S4 O16\n1.0\n5.509872 0.000000 0.000000\n0.000000 7.156703 0.000000\n0.000000 0.000000 8.780043\nBa Pb S O\n2 2 4 16\ndirect\n0.500000 0.411220 0.315862 Ba\n0.500000 0.588780 0.815862 Ba\n0.000000 0.083939 0.687572 Pb\n0.000000 0.916061 0.187572 Pb\n0.500000 0.062300 0.935700 S\n0.500000 0.937700 0.435700 S\n0.000000 0.438033 0.063585 S\n0.000000 0.561967 0.563585 S\n0.722823 0.940431 0.920367 O\n0.277177 0.059569 0.420367 O\n0.219085 0.560912 0.080280 O\n0.780915 0.439088 0.580280 O\n0.780915 0.560912 0.080280 O\n0.219085 0.439088 0.580280 O\n0.277177 0.940431 0.920367 O\n0.722823 0.059569 0.420367 O\n0.500000 0.199519 0.808083 O\n0.500000 0.800481 0.308083 O\n0.000000 0.296486 0.189575 O\n0.000000 0.703514 0.689575 O\n0.500000 0.151336 0.087069 O\n0.500000 0.848664 0.587069 O\n0.000000 0.349096 0.911261 O\n0.000000 0.650904 0.411261 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Pb",
"S",
"O"
],
"chemical_system": "Ba-O-Pb-S",
"density": 5.1477904509291434,
"density_atomic": 0.06932024587066044,
"volume": 346.21919900255176,
"volume_molar": 8.687419792532577,
"formula_full": "Ba2 Pb2 S4 O16",
"formula_reduced": "BaPb(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -162.22256377,
"energy_per_atom": -6.759273490416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.23056377,
"band_gap": 4.2418000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.31e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.672000Z",
"spacegroup": 26
},
{
"id": "mp-20461",
"created_at": "2022-09-04T14:46:42.808586Z",
"structure_string": "Ba2 Pb2 O6\n1.0\n4.339481 4.358430 0.000000\n-4.339481 4.358430 0.000000\n0.000000 4.295331 4.374999\nBa Pb O\n2 2 6\ndirect\n0.256494 0.256494 0.994583 Ba\n0.743506 0.743506 0.005417 Ba\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.500000 Pb\n0.819570 0.819570 0.438970 O\n0.180430 0.180430 0.561030 O\n0.287570 0.712430 0.000000 O\n0.712430 0.287570 0.000000 O\n0.293127 0.706873 0.500000 O\n0.706873 0.293127 0.500000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb",
"density": 7.877180851020856,
"density_atomic": 0.06042604639551496,
"volume": 165.49154870311418,
"volume_molar": 9.96613400880549,
"formula_full": "Ba2 Pb2 O6",
"formula_reduced": "BaPbO3",
"formula_anonymous": "ABC3",
"energy": -62.03899323,
"energy_per_atom": -6.203899323,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.91699323,
"band_gap": 0.1934,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001139,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.394000Z",
"spacegroup": 12
},
{
"id": "mp-22230",
"created_at": "2022-09-04T14:44:52.139022Z",
"structure_string": "Ba2 Pb2 O6\n1.0\n-3.066931 3.108274 4.339039\n3.066931 -3.108274 4.339039\n3.066931 3.108274 -4.339039\nBa Pb O\n2 2 6\ndirect\n0.756689 0.750000 0.006689 Ba\n0.243311 0.250000 0.993311 Ba\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.500000 Pb\n0.209855 0.709855 0.000000 O\n0.320667 0.750000 0.570667 O\n0.679333 0.250000 0.429333 O\n0.209855 0.209855 0.500000 O\n0.790145 0.290145 0.000000 O\n0.790145 0.790145 0.500000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb",
"density": 7.878976238337828,
"density_atomic": 0.06043981885540448,
"volume": 165.45383803885784,
"volume_molar": 9.963863019522442,
"formula_full": "Ba2 Pb2 O6",
"formula_reduced": "BaPbO3",
"formula_anonymous": "ABC3",
"energy": -62.03951158000001,
"energy_per_atom": -6.203951158000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.91751158,
"band_gap": 0.1992999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.161000Z",
"spacegroup": 74
},
{
"id": "mp-20991",
"created_at": "2022-09-04T14:44:59.404523Z",
"structure_string": "Ba2 Pb2 O6\n1.0\n-3.050351 3.050351 4.431157\n3.050351 -3.050351 4.431157\n3.050351 3.050351 -4.431157\nBa Pb O\n2 2 6\ndirect\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.696721 0.196721 0.893441 O\n0.196721 0.303279 0.500000 O\n0.803279 0.696721 0.500000 O\n0.303279 0.803279 0.106559 O\n0.750000 0.750000 0.000000 O\n0.250000 0.250000 0.000000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb",
"density": 7.90441758601568,
"density_atomic": 0.06063498005383591,
"volume": 164.9213043547027,
"volume_molar": 9.931793091468206,
"formula_full": "Ba2 Pb2 O6",
"formula_reduced": "BaPbO3",
"formula_anonymous": "ABC3",
"energy": -62.01109751,
"energy_per_atom": -6.201109751,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.88909751,
"band_gap": 0.0272999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001804,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.009000Z",
"spacegroup": 140
},
{
"id": "mp-20136",
"created_at": "2022-09-04T14:41:04.946583Z",
"structure_string": "Ba2 Pb2\n1.0\n2.697328 -6.467745 0.000000\n2.697328 6.467745 0.000000\n0.000000 0.000000 4.903883\nBa Pb\n2 2\ndirect\n0.867134 0.132866 0.750000 Ba\n0.132866 0.867134 0.250000 Ba\n0.578091 0.421909 0.750000 Pb\n0.421909 0.578091 0.250000 Pb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Pb"
],
"chemical_system": "Ba-Pb",
"density": 6.687219989931961,
"density_atomic": 0.02337777885992853,
"volume": 171.10265367666452,
"volume_molar": 25.76010662126013,
"formula_full": "Ba2 Pb2",
"formula_reduced": "BaPb",
"formula_anonymous": "AB",
"energy": -13.61613229,
"energy_per_atom": -3.4040330725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.61613229,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003818,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.594000Z",
"spacegroup": 63
},
{
"id": "mp-20098",
"created_at": "2022-09-04T14:42:13.546901Z",
"structure_string": "Ba2 Pb1 O4\n1.0\n-2.197617 2.197617 6.712512\n2.197617 -2.197617 6.712512\n2.197617 2.197617 -6.712512\nBa Pb O\n2 1 4\ndirect\n0.355951 0.355951 0.000000 Ba\n0.644049 0.644049 0.000000 Ba\n0.000000 0.000000 0.000000 Pb\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.837162 0.837162 0.000000 O\n0.162838 0.162838 0.000000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ba",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb",
"density": 6.989958651673126,
"density_atomic": 0.053981998852896354,
"volume": 129.67285666978265,
"volume_molar": 11.15583136595337,
"formula_full": "Ba2 Pb1 O4",
"formula_reduced": "Ba2PbO4",
"formula_anonymous": "AB2C4",
"energy": -43.92572,
"energy_per_atom": -6.275102857142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.17772,
"band_gap": 1.2232000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.27e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.570000Z",
"spacegroup": 139
},
{
"id": "mp-1206075",
"created_at": "2022-09-04T14:45:18.604544Z",
"structure_string": "Ba2 Pa1 In1 O6\n1.0\n-4.363241 -4.363241 0.000000\n-4.363241 0.000000 -4.363241\n0.000000 -4.363241 -4.363241\nBa Pa In 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 Pa\n0.500000 0.500000 0.500000 In\n0.750972 0.750972 0.249028 O\n0.249028 0.249028 0.750972 O\n0.750972 0.249028 0.750972 O\n0.249028 0.750972 0.249028 O\n0.249028 0.750972 0.750972 O\n0.750972 0.249028 0.249028 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Pa",
"In",
"O"
],
"chemical_system": "Ba-In-O-Pa",
"density": 7.161603720673681,
"density_atomic": 0.060192502532072534,
"volume": 166.13364753644646,
"volume_molar": 10.004802104367078,
"formula_full": "Ba2 Pa1 In1 O6",
"formula_reduced": "Ba2PaInO6",
"formula_anonymous": "ABC2D6",
"energy": -78.45556122,
"energy_per_atom": -7.8455561220000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.33356122,
"band_gap": 3.3095000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.57e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.992000Z",
"spacegroup": 225
},
{
"id": "mp-1104130",
"created_at": "2022-09-04T14:40:36.480921Z",
"structure_string": "Ba2 P8 Au4\n1.0\n0.000000 4.509313 11.278322\n3.278940 0.000000 11.278322\n3.278940 4.509313 0.000000\nBa P Au\n2 8 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.250000 0.250000 Ba\n0.652647 0.005227 0.619094 P\n0.723032 0.619094 0.005227 P\n0.619094 0.723032 0.652647 P\n0.005227 0.652647 0.723032 P\n0.597353 0.244773 0.630906 P\n0.526968 0.630906 0.244773 P\n0.630906 0.526968 0.597353 P\n0.244773 0.597353 0.526968 P\n0.836836 0.836836 0.163164 Au\n0.163164 0.163164 0.836836 Au\n0.413164 0.413164 0.086836 Au\n0.086836 0.086836 0.413164 Au\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"P",
"Au"
],
"chemical_system": "Au-Ba-P",
"density": 6.523864610454732,
"density_atomic": 0.04197683584823605,
"volume": 333.517277257769,
"volume_molar": 14.34634278241594,
"formula_full": "Ba2 P8 Au4",
"formula_reduced": "Ba(P2Au)2",
"formula_anonymous": "AB2C4",
"energy": -66.89079946,
"energy_per_atom": -4.777914247142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.89079946,
"band_gap": 0.1909999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027528,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.661000Z",
"spacegroup": 70
},
{
"id": "mp-1204596",
"created_at": "2022-09-04T14:46:30.172316Z",
"structure_string": "Ba2 P6 H20 C6 N2 O18\n1.0\n7.718792 0.060219 -0.767076\n-2.679175 8.108299 -1.780469\n0.034801 -0.048310 9.152172\nBa P H C N O\n2 6 20 6 2 18\ndirect\n0.610549 0.775404 0.444111 Ba\n0.389451 0.224596 0.555889 Ba\n0.788889 0.162771 0.819089 P\n0.211111 0.837229 0.180911 P\n0.868829 0.185300 0.406850 P\n0.131171 0.814700 0.593150 P\n0.490084 0.393493 0.187260 P\n0.509916 0.606507 0.812740 P\n0.987190 0.300441 0.700364 H\n0.012810 0.699559 0.299636 H\n0.001136 0.004117 0.286814 H\n0.998864 0.995883 0.713186 H\n0.332604 0.380489 0.970036 H\n0.667396 0.619511 0.029964 H\n0.809954 0.396101 0.099141 H\n0.190046 0.603899 0.900859 H\n0.998552 0.199523 0.045988 H\n0.001448 0.800477 0.954012 H\n0.790387 0.044309 0.039530 H\n0.209613 0.955691 0.960470 H\n0.044244 0.368551 0.272334 H\n0.955756 0.631449 0.727666 H\n0.874078 0.443254 0.353703 H\n0.125922 0.556746 0.646297 H\n0.525019 0.160861 0.012832 H\n0.474981 0.839139 0.987168 H\n0.561422 0.138394 0.204666 H\n0.438578 0.861606 0.795334 H\n0.849704 0.166421 0.020063 C\n0.150296 0.833579 0.979937 C\n0.901253 0.333842 0.288207 C\n0.098747 0.666158 0.711793 C\n0.586384 0.223587 0.130808 C\n0.413616 0.776413 0.869192 C\n0.788492 0.286098 0.132050 N\n0.211508 0.713902 0.867950 N\n0.813161 0.002986 0.729333 O\n0.186839 0.997014 0.270667 O\n0.602771 0.183980 0.793268 O\n0.397229 0.816020 0.206732 O\n0.947590 0.318165 0.804238 O\n0.052410 0.681835 0.195762 O\n0.683372 0.154745 0.454166 O\n0.316628 0.845255 0.545834 O\n0.035056 0.262574 0.531587 O\n0.964944 0.737426 0.468413 O\n0.872592 0.014419 0.305218 O\n0.127408 0.985581 0.694782 O\n0.631881 0.547698 0.169311 O\n0.368119 0.452302 0.830689 O\n0.443955 0.405636 0.344604 O\n0.556045 0.594364 0.655396 O\n0.309439 0.341792 0.067135 O\n0.690561 0.658208 0.932865 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Ba",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ba-C-H-N-O-P",
"density": 2.5143465911016536,
"density_atomic": 0.09412151290168075,
"volume": 573.7264344274656,
"volume_molar": 6.398261751583533,
"formula_full": "Ba2 P6 H20 C6 N2 O18",
"formula_reduced": "BaP3H10C3NO9",
"formula_anonymous": "ABC3D3E9F10",
"energy": -344.01094537,
"energy_per_atom": -6.3705730624074075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.92294537,
"band_gap": 5.6733,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023328,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.236000Z",
"spacegroup": 2
}
]
}