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=10225",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=10223",
"results": [
{
"id": "mp-14226",
"created_at": "2022-09-04T14:39:18.111274Z",
"structure_string": "Ba2 Y1 Sb1 O6\n1.0\n0.000000 4.684588 4.684588\n4.684588 0.000000 4.684588\n4.684588 4.684588 0.000000\nBa Y Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Y",
"density": 4.694802858661442,
"density_atomic": 0.048635770400500676,
"volume": 205.60998453716394,
"volume_molar": 12.382122685442248,
"formula_full": "Ba2 Y1 Sb1 O6",
"formula_reduced": "Ba2YSbO6",
"formula_anonymous": "ABC2D6",
"energy": -54.14525812,
"energy_per_atom": -5.414525812,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.02325812000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2729607,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.261000Z",
"spacegroup": 225
},
{
"id": "mp-1045996",
"created_at": "2022-09-04T14:42:15.591536Z",
"structure_string": "Ba2 Tl1 Sb2 O7\n1.0\n3.952815 0.000000 0.000000\n0.000000 3.952815 0.000000\n0.000000 0.000000 13.492168\nBa Tl Sb O\n2 1 2 7\ndirect\n0.500000 0.500000 0.692694 Ba\n0.500000 0.500000 0.307306 Ba\n0.000000 0.000000 0.500000 Tl\n0.000000 0.000000 0.888523 Sb\n0.000000 0.000000 0.111477 Sb\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.851238 O\n0.500000 0.000000 0.851238 O\n0.000000 0.500000 0.148762 O\n0.500000 0.000000 0.148762 O\n0.000000 0.000000 0.656353 O\n0.000000 0.000000 0.343647 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ba",
"Tl",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Tl",
"density": 6.573676894089804,
"density_atomic": 0.056922835822883946,
"volume": 210.811703713043,
"volume_molar": 10.579481280127995,
"formula_full": "Ba2 Tl1 Sb2 O7",
"formula_reduced": "Ba2TlSb2O7",
"formula_anonymous": "AB2C2D7",
"energy": -72.66895194,
"energy_per_atom": -6.055745995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.85995194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0118475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.969000Z",
"spacegroup": 123
},
{
"id": "mp-1046128",
"created_at": "2022-09-04T14:43:15.133627Z",
"structure_string": "Ba2 Tl2 Sb3 O10\n1.0\n3.838574 0.000000 0.000000\n-0.000940 3.864020 0.000000\n-1.781573 -1.927772 20.078728\nBa Tl Sb O\n2 2 3 10\ndirect\n0.832583 0.900433 0.703608 Ba\n0.166394 0.208484 0.296898 Ba\n0.276616 0.366750 0.559213 Tl\n0.727899 0.810528 0.441597 Tl\n0.601847 0.642285 0.158307 Sb\n0.394272 0.470866 0.842173 Sb\n0.493389 0.573869 0.000170 Sb\n0.119426 0.661999 0.199253 O\n0.685629 0.721112 0.338432 O\n0.621102 0.161522 0.197610 O\n0.233605 0.182720 0.455497 O\n0.481058 0.057746 0.969797 O\n0.375090 0.951740 0.802293 O\n0.316255 0.373165 0.662338 O\n0.874864 0.450060 0.802067 O\n0.770958 0.725656 0.545264 O\n0.010310 0.590599 0.032428 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Ba",
"Tl",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Tl",
"density": 6.73938395779112,
"density_atomic": 0.05708256000647326,
"volume": 297.8142535666265,
"volume_molar": 10.549878560662101,
"formula_full": "Ba2 Tl2 Sb3 O10",
"formula_reduced": "Ba2Tl2Sb3O10",
"formula_anonymous": "A2B2C3D10",
"energy": -101.11944633,
"energy_per_atom": -5.948202725294117,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.24944633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.019125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.697000Z",
"spacegroup": 1
},
{
"id": "mp-1048032",
"created_at": "2022-09-04T14:39:47.716178Z",
"structure_string": "Ba2 Tl2 Sb4 O12\n1.0\n3.833223 0.000477 -0.352964\n-0.032005 3.833190 -0.352962\n0.212023 0.213865 23.290826\nBa Tl Sb O\n2 2 4 12\ndirect\n0.160247 0.160252 0.320260 Ba\n0.839805 0.839789 0.679808 Ba\n0.724904 0.724915 0.449476 Tl\n0.275128 0.275115 0.550514 Tl\n0.531375 0.531394 0.062431 Sb\n0.399634 0.399624 0.799629 Sb\n0.600391 0.600396 0.200510 Sb\n0.468578 0.468584 0.937530 Sb\n0.380809 0.880742 0.761640 O\n0.541473 0.041450 0.082506 O\n0.230381 0.230366 0.460891 O\n0.958511 0.458449 0.917360 O\n0.769621 0.769615 0.539093 O\n0.119274 0.619238 0.238432 O\n0.619219 0.119277 0.238417 O\n0.318801 0.318788 0.637873 O\n0.880752 0.380797 0.761641 O\n0.041496 0.541551 0.082666 O\n0.458390 0.958445 0.917226 O\n0.681211 0.681211 0.362097 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Tl",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Tl",
"density": 6.599747764477538,
"density_atomic": 0.05834270740109563,
"volume": 342.8020551481026,
"volume_molar": 10.322011144595782,
"formula_full": "Ba2 Tl2 Sb4 O12",
"formula_reduced": "BaTl(SbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -119.10668307,
"energy_per_atom": -5.9553341535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.86268307,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.961000Z",
"spacegroup": 139
},
{
"id": "mp-1228332",
"created_at": "2022-09-04T14:44:08.801844Z",
"structure_string": "Ba2 Tl1 Sb1 O6\n1.0\n0.000000 4.267445 4.267445\n4.267445 0.000000 4.267445\n4.267445 4.267445 0.000000\nBa Tl Sb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Sb\n0.764286 0.235714 0.764286 O\n0.235714 0.764286 0.235714 O\n0.764286 0.764286 0.235714 O\n0.764286 0.235714 0.235714 O\n0.235714 0.764286 0.764286 O\n0.235714 0.235714 0.764286 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Tl",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Tl",
"density": 7.444225488924354,
"density_atomic": 0.06433780006761632,
"volume": 155.42962285764233,
"volume_molar": 9.360190671224357,
"formula_full": "Ba2 Tl1 Sb1 O6",
"formula_reduced": "Ba2TlSbO6",
"formula_anonymous": "ABC2D6",
"energy": -62.84026291,
"energy_per_atom": -6.284026291,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.71826290999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.893000Z",
"spacegroup": 225
},
{
"id": "mp-1070806",
"created_at": "2022-09-04T14:44:23.328311Z",
"structure_string": "Ba1 Ti2 Sb2 O1\n1.0\n4.113474 0.000000 0.000000\n0.000000 4.113474 0.000000\n0.000000 0.000000 8.312382\nBa Ti Sb O\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.745232 Sb\n0.500000 0.500000 0.254768 Sb\n0.000000 0.000000 0.500000 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Ti",
"density": 5.8154485533321445,
"density_atomic": 0.04265876163502308,
"volume": 140.65105900950408,
"volume_molar": 14.117007923304996,
"formula_full": "Ba1 Ti2 Sb2 O1",
"formula_reduced": "BaTi2Sb2O",
"formula_anonymous": "ABC2D2",
"energy": -40.22032631,
"energy_per_atom": -6.703387718333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.14932631,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001055,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.895000Z",
"spacegroup": 123
},
{
"id": "mp-773058",
"created_at": "2022-09-04T14:41:05.033447Z",
"structure_string": "Ba6 Ti7 Sb9 O42\n1.0\n7.909714 4.576806 0.000000\n-7.909714 4.576806 0.000000\n0.000000 0.036347 12.124153\nBa Ti Sb O\n6 7 9 42\ndirect\n0.406289 0.406289 0.244874 Ba\n0.588317 0.588317 0.750777 Ba\n0.001181 0.592446 0.244280 Ba\n0.003701 0.404862 0.750478 Ba\n0.404862 0.003701 0.750478 Ba\n0.592446 0.001181 0.244280 Ba\n0.249748 0.249748 0.911643 Ti\n0.248238 0.248238 0.605307 Ti\n0.749239 0.749239 0.102525 Ti\n0.999605 0.748411 0.603326 Ti\n0.252398 0.008328 0.096989 Ti\n0.008328 0.252398 0.096989 Ti\n0.748411 0.999605 0.603326 Ti\n0.757582 0.757582 0.413442 Sb\n0.667972 0.334051 0.999915 Sb\n0.665860 0.332991 0.500170 Sb\n0.002717 0.760964 0.914242 Sb\n0.241182 0.999845 0.411096 Sb\n0.999845 0.241182 0.411096 Sb\n0.334051 0.667972 0.999915 Sb\n0.332991 0.665860 0.500170 Sb\n0.760964 0.002717 0.914242 Sb\n0.203529 0.203529 0.070921 O\n0.202787 0.202787 0.421818 O\n0.217307 0.217307 0.752433 O\n0.481568 0.311309 0.601500 O\n0.481355 0.312001 0.900433 O\n0.785563 0.785563 0.250074 O\n0.485301 0.170926 0.101853 O\n0.486689 0.171914 0.394250 O\n0.799884 0.799884 0.576971 O\n0.796593 0.796593 0.923415 O\n0.686979 0.517184 0.099656 O\n0.684287 0.512847 0.394169 O\n0.829545 0.515414 0.894020 O\n0.830577 0.518273 0.599408 O\n0.996478 0.796826 0.076463 O\n0.999489 0.795963 0.423651 O\n0.687736 0.169123 0.599797 O\n0.682177 0.171102 0.892773 O\n0.000410 0.784675 0.750954 O\n0.828093 0.315416 0.394118 O\n0.833331 0.312387 0.095626 O\n0.198261 0.999722 0.575562 O\n0.200835 0.997184 0.925766 O\n0.214038 0.998839 0.247399 O\n0.169123 0.687736 0.599797 O\n0.171102 0.682177 0.892773 O\n0.998839 0.214038 0.247399 O\n0.312387 0.833331 0.095626 O\n0.315416 0.828093 0.394118 O\n0.999722 0.198261 0.575562 O\n0.997184 0.200835 0.925766 O\n0.170926 0.485301 0.101853 O\n0.171914 0.486689 0.394250 O\n0.311309 0.481568 0.601500 O\n0.312001 0.481355 0.900433 O\n0.518273 0.830577 0.599408 O\n0.515414 0.829545 0.894020 O\n0.512847 0.684287 0.394169 O\n0.517184 0.686979 0.099656 O\n0.784675 0.000410 0.750954 O\n0.795963 0.999489 0.423651 O\n0.796826 0.996478 0.076463 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Ti",
"density": 5.5366140598430444,
"density_atomic": 0.07290801687182509,
"volume": 877.818417589307,
"volume_molar": 8.259915738192603,
"formula_full": "Ba6 Ti7 Sb9 O42",
"formula_reduced": "Ba6Ti7(Sb3O14)3",
"formula_anonymous": "A6B7C9D42",
"energy": -488.39237879,
"energy_per_atom": -7.63113091859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.53837879,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3211092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.900000Z",
"spacegroup": 8
},
{
"id": "mp-1228624",
"created_at": "2022-09-04T14:40:32.935197Z",
"structure_string": "Ba6 Ti8 Sb8 O42\n1.0\n4.554860 7.874539 0.000000\n-4.554860 7.874539 0.000000\n0.000000 0.063730 12.054343\nBa Ti Sb O\n6 8 8 42\ndirect\n0.406271 0.999771 0.249396 Ba\n0.000229 0.593729 0.250604 Ba\n0.590843 0.409157 0.250000 Ba\n0.593729 0.000229 0.750604 Ba\n0.999771 0.406271 0.749396 Ba\n0.409157 0.590843 0.750000 Ba\n0.996567 0.252357 0.400728 Ti\n0.247171 0.748186 0.402277 Ti\n0.003433 0.747643 0.599272 Ti\n0.752829 0.251814 0.597723 Ti\n0.252357 0.996567 0.900728 Ti\n0.748186 0.247171 0.902277 Ti\n0.747643 0.003433 0.099272 Ti\n0.251814 0.752829 0.097723 Ti\n0.334329 0.331673 0.500178 Sb\n0.665671 0.668327 0.499822 Sb\n0.668327 0.665671 0.999822 Sb\n0.331673 0.334329 0.000178 Sb\n0.762206 0.000001 0.413580 Sb\n0.237794 0.999999 0.586420 Sb\n0.000001 0.762206 0.913580 Sb\n0.999999 0.237794 0.086420 Sb\n0.313281 0.516901 0.399097 O\n0.513319 0.169135 0.394180 O\n0.168279 0.313874 0.402122 O\n0.829215 0.483567 0.399666 O\n0.681663 0.831776 0.394080 O\n0.480681 0.687337 0.401652 O\n0.686719 0.483099 0.600903 O\n0.486681 0.830865 0.605820 O\n0.831721 0.686126 0.597878 O\n0.170785 0.516433 0.600334 O\n0.318337 0.168224 0.605920 O\n0.519319 0.312663 0.598348 O\n0.687337 0.480681 0.901652 O\n0.483567 0.829215 0.899666 O\n0.831776 0.681663 0.894080 O\n0.169135 0.513319 0.894180 O\n0.313874 0.168279 0.902122 O\n0.516901 0.313281 0.899097 O\n0.312663 0.519319 0.098348 O\n0.516433 0.170785 0.100334 O\n0.168224 0.318337 0.105920 O\n0.830865 0.486681 0.105820 O\n0.686126 0.831721 0.097878 O\n0.483099 0.686719 0.100903 O\n0.199897 0.000472 0.422205 O\n0.999482 0.797589 0.426400 O\n0.796669 0.202565 0.425579 O\n0.800103 0.999528 0.577795 O\n0.000518 0.202411 0.573600 O\n0.203331 0.797435 0.574421 O\n0.797589 0.999482 0.926400 O\n0.000472 0.199897 0.922205 O\n0.202565 0.796669 0.925579 O\n0.202411 0.000518 0.073600 O\n0.999528 0.800103 0.077795 O\n0.797435 0.203331 0.074421 O\n0.782718 0.999126 0.249890 O\n0.000874 0.217282 0.250110 O\n0.216819 0.783181 0.250000 O\n0.217282 0.000874 0.750110 O\n0.999126 0.782718 0.749890 O\n0.783181 0.216819 0.750000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Ti",
"density": 5.478604783846095,
"density_atomic": 0.07401270248987159,
"volume": 864.716431733569,
"volume_molar": 8.136631358413256,
"formula_full": "Ba6 Ti8 Sb8 O42",
"formula_reduced": "Ba3Ti4Sb4O21",
"formula_anonymous": "A3B4C4D21",
"energy": -497.92605243,
"energy_per_atom": -7.78009456921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -469.07205243,
"band_gap": 2.4014,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.34e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.364000Z",
"spacegroup": 15
},
{
"id": "mp-6265",
"created_at": "2022-09-04T14:45:20.283763Z",
"structure_string": "Ba2 Tb1 Sb1 O6\n1.0\n0.000000 4.272399 4.272399\n4.272399 0.000000 4.272399\n4.272399 4.272399 0.000000\nBa Tb Sb 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 Tb\n0.500000 0.500000 0.500000 Sb\n0.736233 0.263767 0.736233 O\n0.263767 0.263767 0.736233 O\n0.736233 0.736233 0.263767 O\n0.736233 0.263767 0.263767 O\n0.263767 0.736233 0.263767 O\n0.263767 0.736233 0.736233 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Tb",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Tb",
"density": 6.934395432969719,
"density_atomic": 0.06411425351253347,
"volume": 155.9715578384631,
"volume_molar": 9.39282675859706,
"formula_full": "Ba2 Tb1 Sb1 O6",
"formula_reduced": "Ba2TbSbO6",
"formula_anonymous": "ABC2D6",
"energy": -73.13260506,
"energy_per_atom": -7.313260506000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.01060506,
"band_gap": 3.5072,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.193000Z",
"spacegroup": 225
},
{
"id": "mp-1521751",
"created_at": "2022-09-04T14:42:25.617235Z",
"structure_string": "Ba1 Sr1 Y1 Sb1 O6\n1.0\n0.000000 -4.232602 -4.232602\n4.232602 -0.000000 -4.232602\n4.232602 -4.232602 -0.000000\nBa Sr Y Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Y\n-0.000000 -0.000000 0.000000 Sb\n0.763083 0.236917 0.236917 O\n0.236917 0.763083 0.763083 O\n0.763083 0.236917 0.763083 O\n0.236917 0.763083 0.236917 O\n0.763083 0.763083 0.236917 O\n0.236917 0.236917 0.763083 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Y",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Sr-Y",
"density": 5.820889197191906,
"density_atomic": 0.06593981219470324,
"volume": 151.6534498228867,
"volume_molar": 9.132784215730208,
"formula_full": "Ba1 Sr1 Y1 Sb1 O6",
"formula_reduced": "BaSrYSbO6",
"formula_anonymous": "ABCDE6",
"energy": -74.49895085,
"energy_per_atom": -7.449895085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.37695085,
"band_gap": 3.5348,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.990000Z",
"spacegroup": 216
},
{
"id": "mp-1228243",
"created_at": "2022-09-04T14:46:53.849455Z",
"structure_string": "Ba4 Sr2 Y3 Sb3 O18\n1.0\n5.993008 0.000000 0.000000\n-0.006663 5.999715 0.000000\n-2.990861 -2.980408 12.724574\nBa Sr Y Sb O\n4 2 3 3 18\ndirect\n0.250788 0.249813 0.000410 Ba\n0.917152 0.917180 0.334368 Ba\n0.582608 0.582413 0.664879 Ba\n0.749360 0.751210 0.000838 Ba\n0.410888 0.420828 0.335737 Sr\n0.078117 0.088129 0.670560 Sr\n0.166594 0.666553 0.832342 Y\n0.833091 0.333896 0.167951 Y\n0.499692 0.000217 0.500141 Y\n0.000435 0.499992 0.500122 Sb\n0.666011 0.165767 0.831943 Sb\n0.333989 0.834109 0.167784 Sb\n0.894956 0.921032 0.831262 O\n0.559866 0.586501 0.169140 O\n0.226838 0.252933 0.500638 O\n0.089030 0.590638 0.657296 O\n0.754919 0.254565 0.990266 O\n0.422209 0.924229 0.325294 O\n0.775585 0.748051 0.500806 O\n0.437730 0.410660 0.831497 O\n0.109257 0.082662 0.168870 O\n0.576833 0.077880 0.674581 O\n0.245000 0.745716 0.009407 O\n0.910430 0.411666 0.342311 O\n0.577029 0.056994 0.160631 O\n0.247260 0.715813 0.489816 O\n0.912452 0.383797 0.822791 O\n0.421084 0.942915 0.837246 O\n0.093423 0.607884 0.174776 O\n0.757373 0.275955 0.506295 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Y",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Sr-Y",
"density": 5.968613023739477,
"density_atomic": 0.06556959854454235,
"volume": 457.52910900652506,
"volume_molar": 9.184348987448924,
"formula_full": "Ba4 Sr2 Y3 Sb3 O18",
"formula_reduced": "Ba4Sr2Y3(SbO6)3",
"formula_anonymous": "A2B3C3D4E18",
"energy": -223.9929797,
"energy_per_atom": -7.466432656666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.6269797,
"band_gap": 3.9096,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0051039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.350000Z",
"spacegroup": 1
},
{
"id": "mp-1228178",
"created_at": "2022-09-04T14:46:16.157541Z",
"structure_string": "Ba3 Sr1 Y2 Sb2 O12\n1.0\n6.000252 0.000000 0.000000\n2.999711 5.201332 0.000000\n2.999697 1.719191 9.795561\nBa Sr Y Sb O\n3 1 2 2 12\ndirect\n0.624540 0.624450 0.126580 Ba\n0.125417 0.125559 0.623404 Ba\n0.374214 0.375133 0.874592 Ba\n0.876148 0.874814 0.375525 Sr\n0.999534 0.999688 0.001330 Y\n0.500431 0.500291 0.498696 Y\n0.249060 0.249469 0.251810 Sb\n0.750910 0.750568 0.748161 Sb\n0.128629 0.606949 0.134969 O\n0.634371 0.103518 0.628195 O\n0.867606 0.394928 0.867865 O\n0.369323 0.894703 0.368937 O\n0.327965 0.387462 0.378788 O\n0.838418 0.878736 0.877713 O\n0.666688 0.627032 0.615934 O\n0.161975 0.121106 0.122757 O\n0.884833 0.348618 0.358560 O\n0.385974 0.857861 0.857782 O\n0.618747 0.136787 0.147931 O\n0.115217 0.642328 0.640472 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Y",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Sr-Y",
"density": 6.045076641862311,
"density_atomic": 0.06542091533505792,
"volume": 305.71262871466354,
"volume_molar": 9.20522241114661,
"formula_full": "Ba3 Sr1 Y2 Sb2 O12",
"formula_reduced": "Ba3SrY2(SbO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy": -149.48941599,
"energy_per_atom": -7.4744707995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.24541599,
"band_gap": 3.5883,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002466,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.727000Z",
"spacegroup": 1
}
]
}