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=24",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=22",
"results": [
{
"id": "mp-1521693",
"created_at": "2022-09-04T14:40:13.832945Z",
"structure_string": "Sr1 Nd1 Zr1 Ni1 O6\n1.0\n0.000000 -4.001519 -4.001519\n4.001519 0.000000 -4.001519\n4.001519 -4.001519 0.000000\nSr Nd Zr Ni O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ni\n0.757152 0.242848 0.242848 O\n0.242848 0.757152 0.757152 O\n0.757152 0.242848 0.757152 O\n0.242848 0.757152 0.242848 O\n0.757152 0.757152 0.242848 O\n0.242848 0.242848 0.757152 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Zr",
"Ni",
"O"
],
"chemical_system": "Nd-Ni-O-Sr-Zr",
"density": 6.191111136712412,
"density_atomic": 0.07803606364945695,
"volume": 128.1458793836738,
"volume_molar": 7.717125234624656,
"formula_full": "Sr1 Nd1 Zr1 Ni1 O6",
"formula_reduced": "SrNdZrNiO6",
"formula_anonymous": "ABCDE6",
"energy": -78.96337657,
"energy_per_atom": -7.896337656999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.30037657,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.869000Z",
"spacegroup": 216
},
{
"id": "mp-1218204",
"created_at": "2022-09-04T14:41:28.197192Z",
"structure_string": "Sr2 La2 Zn2 Ru2 O12\n1.0\n5.695293 0.000000 0.000000\n0.000000 5.642754 0.000000\n0.000000 5.619535 7.958316\nSr La Zn Ru O\n2 2 2 2 12\ndirect\n0.217158 0.243982 0.250645 Sr\n0.782842 0.243982 0.750645 Sr\n0.291635 0.758200 0.751628 La\n0.708365 0.758200 0.251628 La\n0.755844 0.499658 0.001322 Zn\n0.244156 0.499658 0.501322 Zn\n0.751021 0.000258 0.499839 Ru\n0.248979 0.000258 0.999839 Ru\n0.763601 0.329398 0.258188 O\n0.236399 0.329398 0.758188 O\n0.727148 0.689584 0.741844 O\n0.272852 0.689584 0.241844 O\n0.951498 0.762033 0.455974 O\n0.048502 0.762033 0.955974 O\n0.537685 0.233669 0.538131 O\n0.462315 0.233669 0.038131 O\n0.035079 0.153515 0.543841 O\n0.964921 0.153515 0.043841 O\n0.478320 0.829702 0.458588 O\n0.521680 0.829702 0.958588 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Zn",
"Ru",
"O"
],
"chemical_system": "La-O-Ru-Sr-Zn",
"density": 6.349804529264316,
"density_atomic": 0.07819907700149895,
"volume": 255.75749442179008,
"volume_molar": 7.701038159164674,
"formula_full": "Sr2 La2 Zn2 Ru2 O12",
"formula_reduced": "SrLaZnRuO6",
"formula_anonymous": "ABCDE6",
"energy": -144.12175272,
"energy_per_atom": -7.2060876359999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.87775272,
"band_gap": 0.4717000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.080000Z",
"spacegroup": 7
},
{
"id": "mp-1517356",
"created_at": "2022-09-04T14:41:24.147609Z",
"structure_string": "Ba1 Sr1 Ca1 Mn1 O6\n1.0\n0.000000 -4.165160 -4.165160\n4.165160 0.000000 -4.165160\n4.165160 -4.165160 -0.000000\nBa Sr Ca Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Mn\n0.729062 0.270938 0.270938 O\n0.270938 0.729062 0.729062 O\n0.729062 0.270938 0.729062 O\n0.270938 0.729062 0.270938 O\n0.729062 0.729062 0.270938 O\n0.270938 0.270938 0.729062 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ba-Ca-Mn-O-Sr",
"density": 4.779418110054052,
"density_atomic": 0.06919503563522937,
"volume": 144.5190382257522,
"volume_molar": 8.703139906953005,
"formula_full": "Ba1 Sr1 Ca1 Mn1 O6",
"formula_reduced": "BaSrCaMnO6",
"formula_anonymous": "ABCDE6",
"energy": -69.17737484,
"energy_per_atom": -6.917737484,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.38737484,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.225000Z",
"spacegroup": 216
},
{
"id": "mp-1218252",
"created_at": "2022-09-04T14:39:47.133876Z",
"structure_string": "Sr2 La2 Mn2 Fe2 O12\n1.0\n-5.533511 0.000041 0.000006\n0.000006 -0.002016 -5.550309\n0.000059 -7.792601 -0.003421\nSr La Mn Fe O\n2 2 2 2 12\ndirect\n0.516360 0.498305 0.750237 Sr\n0.983624 0.998251 0.250236 Sr\n0.024397 0.005072 0.750203 La\n0.475583 0.505114 0.250213 La\n0.999200 0.499973 0.000114 Mn\n0.500759 0.999939 0.500034 Mn\n0.502692 0.000280 0.999892 Fe\n0.997268 0.500144 0.500020 Fe\n0.995107 0.565388 0.756225 O\n0.504919 0.065397 0.256237 O\n0.488482 0.950335 0.743662 O\n0.011555 0.450328 0.243648 O\n0.264988 0.273484 0.972094 O\n0.235054 0.773428 0.472148 O\n0.774320 0.216452 0.531772 O\n0.725674 0.716485 0.031717 O\n0.717241 0.726844 0.468303 O\n0.782786 0.226825 0.968247 O\n0.226924 0.763999 0.027465 O\n0.273066 0.263956 0.527529 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sr",
"density": 6.012739631876178,
"density_atomic": 0.08356601362092136,
"volume": 239.3317466443422,
"volume_molar": 7.206447333144432,
"formula_full": "Sr2 La2 Mn2 Fe2 O12",
"formula_reduced": "SrLaMnFeO6",
"formula_anonymous": "ABCDE6",
"energy": -161.71639463000002,
"energy_per_atom": -8.0858197315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.62439463,
"band_gap": 0.1239000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999738,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.965000Z",
"spacegroup": 7
},
{
"id": "mp-1516685",
"created_at": "2022-09-04T14:40:13.494023Z",
"structure_string": "Ba1 Ca1 Eu1 Se1 O6\n1.0\n-0.000000 -4.105685 -4.105685\n4.105685 0.000000 -4.105685\n4.105685 -4.105685 -0.000000\nBa Ca Eu Se O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 -0.000000 -0.000000 Ca\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Se\n0.724403 0.275597 0.275597 O\n0.275597 0.724403 0.724403 O\n0.724403 0.275597 0.724403 O\n0.275597 0.724403 0.275597 O\n0.724403 0.724403 0.275597 O\n0.275597 0.275597 0.724403 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Eu",
"Se",
"O"
],
"chemical_system": "Ba-Ca-Eu-O-Se",
"density": 6.050246449722205,
"density_atomic": 0.07224588681337225,
"volume": 138.4161845204046,
"volume_molar": 8.335617466440096,
"formula_full": "Ba1 Ca1 Eu1 Se1 O6",
"formula_reduced": "BaCaEuSeO6",
"formula_anonymous": "ABCDE6",
"energy": -72.60597327,
"energy_per_atom": -7.260597327000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.48397327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9685089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.733000Z",
"spacegroup": 216
},
{
"id": "mp-1518460",
"created_at": "2022-09-04T14:41:35.427132Z",
"structure_string": "Ba2 Nd2 Eu2 Nb2 O12\n1.0\n6.051590 0.013842 0.018253\n0.017278 6.111222 -0.028276\n0.030073 -0.035915 8.600799\nBa Nd Eu Nb O\n2 2 2 2 12\ndirect\n0.992180 0.031616 0.249986 Ba\n0.007820 0.968384 0.750014 Ba\n0.500000 -0.000000 -0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.508145 0.539575 0.251586 Eu\n0.491855 0.460425 0.748414 Eu\n0.000000 0.500000 -0.000000 Nb\n0.500000 -0.000000 0.500000 Nb\n0.195176 0.233281 0.958123 O\n0.314317 0.723634 0.544358 O\n0.804824 0.766719 0.041877 O\n0.685683 0.276366 0.455642 O\n0.272506 0.689381 0.954196 O\n0.234457 0.198348 0.539291 O\n0.727494 0.310619 0.045804 O\n0.765543 0.801652 0.460709 O\n0.430068 0.970839 0.268930 O\n0.090983 0.488752 0.230331 O\n0.569932 0.029161 0.731070 O\n0.909017 0.511248 0.769669 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Nd",
"Eu",
"Nb",
"O"
],
"chemical_system": "Ba-Eu-Nb-Nd-O",
"density": 6.499098196982975,
"density_atomic": 0.06287955388557373,
"volume": 318.0684143592269,
"volume_molar": 9.577263812906347,
"formula_full": "Ba2 Nd2 Eu2 Nb2 O12",
"formula_reduced": "BaNdEuNbO6",
"formula_anonymous": "ABCDE6",
"energy": -180.59722321000004,
"energy_per_atom": -9.029861160500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.35322321,
"band_gap": 0.1223,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9999907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.784000Z",
"spacegroup": 2
},
{
"id": "mp-1516811",
"created_at": "2022-09-04T14:40:57.754535Z",
"structure_string": "Sr1 Eu1 Bi1 Sb1 O6\n1.0\n0.000000 -4.274859 -4.274859\n4.274859 0.000000 -4.274859\n4.274859 -4.274859 -0.000000\nSr Eu Bi Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 -0.000000 Bi\n0.500000 0.500000 0.500000 Sb\n0.733558 0.266442 0.266442 O\n0.266442 0.733558 0.733558 O\n0.733558 0.266442 0.733558 O\n0.266442 0.733558 0.266442 O\n0.733558 0.733558 0.266442 O\n0.266442 0.266442 0.733558 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Eu",
"Bi",
"Sb",
"O"
],
"chemical_system": "Bi-Eu-O-Sb-Sr",
"density": 7.081692877337161,
"density_atomic": 0.06400363209605894,
"volume": 156.24113308119206,
"volume_molar": 9.409060959168311,
"formula_full": "Sr1 Eu1 Bi1 Sb1 O6",
"formula_reduced": "SrEuBiSbO6",
"formula_anonymous": "ABCDE6",
"energy": -73.13578292,
"energy_per_atom": -7.313578292,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.01378292,
"band_gap": 0.1503000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.255000Z",
"spacegroup": 216
},
{
"id": "mp-1518497",
"created_at": "2022-09-04T14:40:13.021651Z",
"structure_string": "Ba4 Sr4 Ce4 Nb4 O24\n1.0\n8.578204 0.000000 0.000000\n0.000000 8.591147 0.000000\n0.000000 0.000000 8.573442\nBa Sr Ce Nb O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n-0.000000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n-0.000000 0.500000 0.000000 Sr\n0.749623 0.748146 0.752181 Ce\n0.250377 0.251854 0.752181 Ce\n0.250377 0.748146 0.247819 Ce\n0.749623 0.251854 0.247819 Ce\n0.249056 0.253340 0.247710 Nb\n0.750944 0.746660 0.247710 Nb\n0.750944 0.253340 0.752290 Nb\n0.249056 0.746660 0.752290 Nb\n0.015395 0.218370 0.274089 O\n0.984605 0.781630 0.274089 O\n0.984605 0.218370 0.725911 O\n0.015395 0.781630 0.725911 O\n0.283528 0.017948 0.210885 O\n0.283528 0.982052 0.789115 O\n0.716472 0.982052 0.210885 O\n0.716472 0.017948 0.789115 O\n0.212152 0.289007 0.014816 O\n0.787848 0.289007 0.985184 O\n0.212152 0.710993 0.985184 O\n0.787848 0.710993 0.014816 O\n0.483426 0.290354 0.214097 O\n0.516574 0.709646 0.214097 O\n0.516574 0.290354 0.785903 O\n0.483426 0.709646 0.785903 O\n0.214983 0.485679 0.288094 O\n0.214983 0.514321 0.711906 O\n0.785017 0.514321 0.288094 O\n0.785017 0.485679 0.711906 O\n0.280158 0.224390 0.482791 O\n0.719842 0.224390 0.517209 O\n0.280158 0.775610 0.517209 O\n0.719842 0.775610 0.482791 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ce",
"Nb",
"O"
],
"chemical_system": "Ba-Ce-Nb-O-Sr",
"density": 5.823569896469869,
"density_atomic": 0.06330780513980439,
"volume": 631.8336248060865,
"volume_molar": 9.512477563708202,
"formula_full": "Ba4 Sr4 Ce4 Nb4 O24",
"formula_reduced": "BaSrCeNbO6",
"formula_anonymous": "ABCDE6",
"energy": -331.87134598,
"energy_per_atom": -8.2967836495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.38334598,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.756000Z",
"spacegroup": 16
},
{
"id": "mp-1043917",
"created_at": "2022-09-04T14:40:57.970991Z",
"structure_string": "Ca4 La4 Fe4 Ag4 O24\n1.0\n0.003898 5.628363 0.024506\n0.002716 0.072947 15.581970\n5.799073 0.004013 0.000993\nCa La Fe Ag O\n4 4 4 4 24\ndirect\n0.515810 0.125758 0.559090 Ca\n0.515786 0.625757 0.559130 Ca\n0.016336 0.375719 0.940875 Ca\n0.016324 0.875688 0.940750 Ca\n0.986118 0.124513 0.052409 La\n0.986098 0.624486 0.052497 La\n0.485876 0.374471 0.447680 La\n0.485862 0.874459 0.447732 La\n0.999613 0.500243 0.502485 Fe\n0.499510 0.750345 0.997916 Fe\n0.999521 0.000371 0.502388 Fe\n0.499468 0.250254 0.997862 Fe\n0.000055 0.249628 0.500969 Ag\n0.000027 0.749647 0.501015 Ag\n0.500455 0.499744 0.999476 Ag\n0.500398 0.999734 0.999394 Ag\n0.603716 0.372832 0.033710 O\n0.603758 0.872804 0.033698 O\n0.104427 0.122829 0.465098 O\n0.104391 0.622771 0.465092 O\n0.185121 0.473540 0.217656 O\n0.185098 0.973524 0.217575 O\n0.684400 0.223767 0.281961 O\n0.684340 0.723778 0.281946 O\n0.211874 0.275383 0.189648 O\n0.211835 0.775407 0.189608 O\n0.712098 0.025159 0.311180 O\n0.712134 0.525153 0.311158 O\n0.905380 0.377077 0.539327 O\n0.905428 0.877113 0.539214 O\n0.404163 0.127125 0.959803 O\n0.404180 0.627147 0.959828 O\n0.310590 0.275614 0.720431 O\n0.310655 0.775633 0.720457 O\n0.810251 0.025705 0.780281 O\n0.810271 0.525692 0.780267 O\n0.281666 0.475279 0.694592 O\n0.281687 0.975251 0.694446 O\n0.782657 0.225270 0.805624 O\n0.782617 0.725318 0.805732 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"La",
"Fe",
"Ag",
"O"
],
"chemical_system": "Ag-Ca-Fe-La-O",
"density": 5.729489090229736,
"density_atomic": 0.07865132174568333,
"volume": 508.5737799720491,
"volume_molar": 7.656757224592372,
"formula_full": "Ca4 La4 Fe4 Ag4 O24",
"formula_reduced": "CaLaFeAgO6",
"formula_anonymous": "ABCDE6",
"energy": -278.67410239000003,
"energy_per_atom": -6.96685255975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.16210239,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0249156,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.359000Z",
"spacegroup": 7
},
{
"id": "mp-1516910",
"created_at": "2022-09-04T14:40:16.366240Z",
"structure_string": "Ba4 Ca4 Sm4 Bi4 O24\n1.0\n8.612570 0.000000 0.000000\n0.000000 8.645614 0.000000\n0.000000 0.000000 8.624936\nBa Ca Sm Bi 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 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.255335 0.251026 0.251561 Sm\n0.744665 0.748974 0.251561 Sm\n0.744665 0.251026 0.748439 Sm\n0.255335 0.748974 0.748439 Sm\n0.743528 0.748513 0.750649 Bi\n0.256472 0.251487 0.750649 Bi\n0.256472 0.748513 0.249351 Bi\n0.743528 0.251487 0.249351 Bi\n0.989246 0.211853 0.276557 O\n0.010754 0.788147 0.276557 O\n0.010754 0.211853 0.723443 O\n0.989246 0.788147 0.723443 O\n0.303023 0.989909 0.201798 O\n0.303023 0.010091 0.798202 O\n0.696977 0.010091 0.201798 O\n0.696977 0.989909 0.798202 O\n0.219654 0.284785 0.992027 O\n0.780346 0.284785 0.007973 O\n0.219654 0.715215 0.007973 O\n0.780346 0.715215 0.992027 O\n0.508672 0.314652 0.206765 O\n0.491328 0.685348 0.206765 O\n0.491328 0.314652 0.793235 O\n0.508672 0.685348 0.793235 O\n0.205866 0.510648 0.309625 O\n0.205866 0.489352 0.690375 O\n0.794134 0.489352 0.309625 O\n0.794134 0.510648 0.690375 O\n0.305825 0.199071 0.511162 O\n0.694175 0.199071 0.488838 O\n0.305825 0.800929 0.488838 O\n0.694175 0.800929 0.511162 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Sm",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-O-Sm",
"density": 6.5441180775296,
"density_atomic": 0.06228385769134101,
"volume": 642.2209779976583,
"volume_molar": 9.668862821316903,
"formula_full": "Ba4 Ca4 Sm4 Bi4 O24",
"formula_reduced": "BaCaSmBiO6",
"formula_anonymous": "ABCDE6",
"energy": -279.47205681,
"energy_per_atom": -6.986801420250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.98405681,
"band_gap": 1.7306,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.684000Z",
"spacegroup": 16
},
{
"id": "mp-1521789",
"created_at": "2022-09-04T14:41:11.477603Z",
"structure_string": "Ba4 Sr4 La4 Nb4 O24\n1.0\n8.656975 0.000000 0.000000\n0.000000 8.672092 0.000000\n0.000000 0.000000 8.656631\nBa Sr La Nb 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 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.749408 0.748078 0.752419 La\n0.250592 0.251922 0.752419 La\n0.250592 0.748078 0.247581 La\n0.749408 0.251922 0.247581 La\n0.248744 0.253916 0.247314 Nb\n0.751256 0.746084 0.247314 Nb\n0.751256 0.253916 0.752686 Nb\n0.248744 0.746084 0.752686 Nb\n0.020014 0.213522 0.275609 O\n0.979986 0.786478 0.275609 O\n0.979986 0.213522 0.724391 O\n0.020014 0.786478 0.724391 O\n0.286596 0.023366 0.206993 O\n0.286596 0.976634 0.793007 O\n0.713404 0.976634 0.206993 O\n0.713404 0.023366 0.793007 O\n0.207710 0.292525 0.019497 O\n0.792290 0.292525 0.980503 O\n0.207710 0.707475 0.980503 O\n0.792290 0.707475 0.019497 O\n0.478239 0.295317 0.211115 O\n0.521761 0.704683 0.211115 O\n0.521761 0.295317 0.788885 O\n0.478239 0.704683 0.788885 O\n0.212255 0.481301 0.292559 O\n0.212255 0.518699 0.707441 O\n0.787745 0.518699 0.292559 O\n0.787745 0.481301 0.707441 O\n0.283810 0.221896 0.477675 O\n0.716190 0.221896 0.522325 O\n0.283810 0.778104 0.522325 O\n0.716190 0.778104 0.477675 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"La",
"Nb",
"O"
],
"chemical_system": "Ba-La-Nb-O-Sr",
"density": 5.649409026428157,
"density_atomic": 0.06154900632734295,
"volume": 649.888639749333,
"volume_molar": 9.784302167238538,
"formula_full": "Ba4 Sr4 La4 Nb4 O24",
"formula_reduced": "BaSrLaNbO6",
"formula_anonymous": "ABCDE6",
"energy": -328.32550683,
"energy_per_atom": -8.20813767075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.83750683,
"band_gap": 3.0144,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.183000Z",
"spacegroup": 16
},
{
"id": "mp-1519948",
"created_at": "2022-09-04T14:41:18.127474Z",
"structure_string": "K4 Pr4 Eu4 Sb4 O24\n1.0\n8.690537 0.000000 0.000000\n0.000000 8.457615 0.000000\n0.000000 0.000000 8.454115\nK Pr Eu Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 -0.000000 0.500000 K\n0.500000 -0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\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\n0.500000 0.500000 0.000000 Eu\n0.000000 -0.000000 0.500000 Eu\n0.000000 -0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Eu\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\n0.016564 0.192056 0.291649 O\n-0.016564 0.807944 0.291649 O\n-0.016564 0.192056 0.708351 O\n0.016564 0.807944 0.708351 O\n0.277820 0.021309 0.205185 O\n0.277820 0.978691 0.794815 O\n0.722180 0.978691 0.205185 O\n0.722180 0.021309 0.794815 O\n0.206891 0.283831 0.020588 O\n0.793109 0.283831 0.979412 O\n0.206891 0.716169 0.979412 O\n0.793109 0.716169 0.020588 O\n0.483436 0.307944 0.208351 O\n0.516564 0.692056 0.208351 O\n0.516564 0.307944 0.791649 O\n0.483436 0.692056 0.791649 O\n0.222180 0.478691 0.294815 O\n0.222180 0.521309 0.705185 O\n0.777820 0.521309 0.294815 O\n0.777820 0.478691 0.705185 O\n0.293109 0.216169 0.479412 O\n0.706891 0.216169 0.520588 O\n0.293109 0.783831 0.520588 O\n0.706891 0.783831 0.479412 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Pr",
"Eu",
"Sb",
"O"
],
"chemical_system": "Eu-K-O-Pr-Sb",
"density": 5.8761512721462115,
"density_atomic": 0.06437204638298046,
"volume": 621.3877334584121,
"volume_molar": 9.355210993559798,
"formula_full": "K4 Pr4 Eu4 Sb4 O24",
"formula_reduced": "KPrEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -304.67643773,
"energy_per_atom": -7.61691094325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.18843773,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0002024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.993000Z",
"spacegroup": 48
}
]
}