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=band_gap&page=86",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=84",
"results": [
{
"id": "mp-1105835",
"created_at": "2022-09-04T14:43:42.368941Z",
"structure_string": "Y6 In10\n1.0\n4.054373 -4.957065 0.000000\n4.054373 4.957065 0.000000\n0.000000 0.000000 10.434187\nY In\n6 10\ndirect\n0.623790 0.623790 0.250000 Y\n0.376210 0.376210 0.750000 Y\n0.203144 0.796856 0.500000 Y\n0.203144 0.796856 0.000000 Y\n0.796856 0.203144 0.500000 Y\n0.796856 0.203144 0.000000 Y\n0.007567 0.007567 0.250000 In\n0.992433 0.992433 0.750000 In\n0.307959 0.307959 0.044677 In\n0.692041 0.692041 0.955323 In\n0.307959 0.307959 0.455323 In\n0.692041 0.692041 0.544677 In\n0.511095 0.077844 0.250000 In\n0.922156 0.488905 0.750000 In\n0.488905 0.922156 0.750000 In\n0.077844 0.511095 0.250000 In\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Y",
"In"
],
"chemical_system": "In-Y",
"density": 6.657923023648854,
"density_atomic": 0.038148991056528136,
"volume": 419.40820862841787,
"volume_molar": 15.785845426623618,
"formula_full": "Y6 In10",
"formula_reduced": "Y3In5",
"formula_anonymous": "A3B5",
"energy": -74.00525286,
"energy_per_atom": -4.62532830375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.00525286,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014624,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.323000Z",
"spacegroup": 63
},
{
"id": "mp-1028062",
"created_at": "2022-09-04T14:43:42.836036Z",
"structure_string": "Sr1 Mg14 Mn1\n1.0\n6.537039 0.036056 0.000000\n-3.237294 5.607157 0.000000\n0.000000 0.000000 10.435994\nSr Mg Mn\n1 14 1\ndirect\n0.161175 0.830587 0.125000 Sr\n0.164367 0.332183 0.625000 Mg\n0.167612 0.833806 0.625000 Mg\n0.655884 0.336961 0.125000 Mg\n0.666524 0.330800 0.625000 Mg\n0.655884 0.818922 0.125000 Mg\n0.666524 0.835723 0.625000 Mg\n0.336619 0.177733 0.381116 Mg\n0.336619 0.177733 0.868884 Mg\n0.336619 0.658887 0.381116 Mg\n0.336619 0.658887 0.868884 Mg\n0.841291 0.170646 0.363715 Mg\n0.841291 0.170646 0.886285 Mg\n0.826424 0.663213 0.387552 Mg\n0.826424 0.663213 0.862448 Mg\n0.180124 0.340062 0.125000 Mn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"Mn"
],
"chemical_system": "Mg-Mn-Sr",
"density": 2.0893114100806924,
"density_atomic": 0.04169476910092289,
"volume": 383.7411825275188,
"volume_molar": 14.443396353684816,
"formula_full": "Sr1 Mg14 Mn1",
"formula_reduced": "SrMg14Mn",
"formula_anonymous": "ABC14",
"energy": -31.68444985,
"energy_per_atom": -1.980278115625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.68444985,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9164137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.026000Z",
"spacegroup": 38
},
{
"id": "mp-753519",
"created_at": "2022-09-04T14:43:21.176411Z",
"structure_string": "Cu4 P4 O16\n1.0\n5.390355 0.000000 0.000000\n0.000000 6.029213 0.000000\n0.000000 0.000000 9.976224\nCu P O\n4 4 16\ndirect\n0.358789 0.750000 0.183532 Cu\n0.858789 0.250000 0.316468 Cu\n0.141211 0.750000 0.683532 Cu\n0.641211 0.250000 0.816468 Cu\n0.438891 0.250000 0.110597 P\n0.938891 0.750000 0.389403 P\n0.061109 0.250000 0.610597 P\n0.561109 0.750000 0.889403 P\n0.584970 0.750000 0.044874 O\n0.717986 0.250000 0.144700 O\n0.287859 0.053071 0.170255 O\n0.287859 0.446929 0.170255 O\n0.787859 0.553071 0.329745 O\n0.787859 0.946929 0.329745 O\n0.217986 0.750000 0.355300 O\n0.084970 0.250000 0.455126 O\n0.915030 0.750000 0.544874 O\n0.782014 0.250000 0.644700 O\n0.212141 0.053071 0.670255 O\n0.212141 0.446929 0.670255 O\n0.712141 0.553071 0.829745 O\n0.712141 0.946929 0.829745 O\n0.282014 0.750000 0.855300 O\n0.415030 0.250000 0.955126 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P",
"density": 3.2474445048386444,
"density_atomic": 0.07402306351219175,
"volume": 324.22327395362595,
"volume_molar": 8.135492472569904,
"formula_full": "Cu4 P4 O16",
"formula_reduced": "CuPO4",
"formula_anonymous": "ABC4",
"energy": -162.32477491,
"energy_per_atom": -6.763532287916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.33277491,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.716000Z",
"spacegroup": 62
},
{
"id": "mp-1416",
"created_at": "2022-09-04T14:43:21.179655Z",
"structure_string": "Nb1 F4\n1.0\n-2.085593 2.085593 4.332666\n2.085593 -2.085593 4.332666\n2.085593 2.085593 -4.332666\nNb F\n1 4\ndirect\n0.000000 0.000000 0.000000 Nb\n0.780014 0.780014 0.000000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n0.219986 0.219986 0.000000 F\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Nb",
"F"
],
"chemical_system": "F-Nb",
"density": 3.7205265245699524,
"density_atomic": 0.06632781348471652,
"volume": 75.38315734095649,
"volume_molar": 9.079359688809348,
"formula_full": "Nb1 F4",
"formula_reduced": "NbF4",
"formula_anonymous": "AB4",
"energy": -33.69655008,
"energy_per_atom": -6.739310016,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.84855008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9899506,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.357000Z",
"spacegroup": 139
},
{
"id": "mp-1179399",
"created_at": "2022-09-04T14:43:21.196255Z",
"structure_string": "U2 Cu5 Pb2 Se6 O30\n1.0\n0.042877 0.105956 5.380939\n-0.219645 10.434729 0.234825\n-11.817113 0.033091 1.962213\nU Cu Pb Se O\n2 5 2 6 30\ndirect\n0.255652 0.085519 0.747935 U\n0.744348 0.914481 0.252065 U\n0.500000 0.500000 0.500000 Cu\n0.050110 0.428508 0.395320 Cu\n0.949890 0.571492 0.604680 Cu\n0.806756 0.558783 0.950205 Cu\n0.193244 0.441217 0.049795 Cu\n0.636132 0.302066 0.216936 Pb\n0.363868 0.697934 0.783064 Pb\n0.252522 0.835127 0.517701 Se\n0.747478 0.164873 0.482299 Se\n0.359047 0.629152 0.218340 Se\n0.640953 0.370848 0.781660 Se\n0.809186 0.878946 0.953634 Se\n0.190814 0.121054 0.046366 Se\n0.024035 0.862012 0.311231 O\n0.975966 0.137988 0.688769 O\n0.477331 0.972228 0.186660 O\n0.522669 0.027772 0.813340 O\n0.066196 0.879502 0.847330 O\n0.933804 0.120498 0.152670 O\n0.329179 0.891169 0.642543 O\n0.670821 0.108831 0.357457 O\n0.477706 0.146118 0.575107 O\n0.522294 0.853882 0.424893 O\n0.367836 0.295797 0.783034 O\n0.632164 0.704203 0.216966 O\n0.044395 0.137906 0.927838 O\n0.955605 0.862094 0.072162 O\n0.714411 0.330434 0.447226 O\n0.285589 0.669566 0.552774 O\n0.372463 0.530324 0.339128 O\n0.627537 0.469676 0.660872 O\n0.462682 0.508417 0.117033 O\n0.537318 0.491583 0.882967 O\n0.326482 0.269819 0.060681 O\n0.673518 0.730181 0.939319 O\n0.172578 0.434371 0.538159 O\n0.827422 0.565629 0.461841 O\n0.010461 0.585282 0.755143 O\n0.989539 0.414718 0.244857 O\n0.916365 0.398554 0.992128 O\n0.083635 0.601446 0.007872 O\n0.222271 0.286154 0.327050 O\n0.777729 0.713846 0.672950 O\n",
"nsites": 45,
"nelements": 5,
"elements": [
"U",
"Cu",
"Pb",
"Se",
"O"
],
"chemical_system": "Cu-O-Pb-Se-U",
"density": 5.405725377651417,
"density_atomic": 0.06776037538266128,
"volume": 664.1049395885539,
"volume_molar": 8.887407612474595,
"formula_full": "U2 Cu5 Pb2 Se6 O30",
"formula_reduced": "U2Cu5Pb2(SeO5)6",
"formula_anonymous": "A2B2C5D6E30",
"energy": -284.26133996,
"energy_per_atom": -6.316918665777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.65133996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0029898,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.245000Z",
"spacegroup": 2
},
{
"id": "mp-1203614",
"created_at": "2022-09-04T14:43:21.185454Z",
"structure_string": "Er10 Ge20 Ir8\n1.0\n13.012437 0.000000 0.000000\n0.000000 13.012437 0.000000\n0.000000 0.000000 4.327216\nEr Ge Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Er\n0.000000 0.000000 0.000000 Er\n0.673963 0.173963 0.500000 Er\n0.326037 0.826037 0.500000 Er\n0.173963 0.326037 0.500000 Er\n0.826037 0.673963 0.500000 Er\n0.884295 0.384295 0.500000 Er\n0.115705 0.615705 0.500000 Er\n0.384295 0.115705 0.500000 Er\n0.615705 0.884295 0.500000 Er\n0.566317 0.066317 0.000000 Ge\n0.433683 0.933683 0.000000 Ge\n0.066317 0.433683 0.000000 Ge\n0.933683 0.566317 0.000000 Ge\n0.663232 0.700085 0.000000 Ge\n0.336768 0.299915 0.000000 Ge\n0.163232 0.799915 0.000000 Ge\n0.836768 0.200085 0.000000 Ge\n0.299915 0.663232 0.000000 Ge\n0.700085 0.336768 0.000000 Ge\n0.200085 0.163232 0.000000 Ge\n0.799915 0.836768 0.000000 Ge\n0.655913 0.509012 0.500000 Ge\n0.344087 0.490988 0.500000 Ge\n0.155913 0.990988 0.500000 Ge\n0.844087 0.009012 0.500000 Ge\n0.490988 0.655913 0.500000 Ge\n0.509012 0.344087 0.500000 Ge\n0.009012 0.155913 0.500000 Ge\n0.990988 0.844087 0.500000 Ge\n0.746550 0.520946 0.000000 Ir\n0.253450 0.479054 0.000000 Ir\n0.246550 0.979054 0.000000 Ir\n0.753450 0.020946 0.000000 Ir\n0.479054 0.746550 0.000000 Ir\n0.520946 0.253450 0.000000 Ir\n0.020946 0.246550 0.000000 Ir\n0.979054 0.753450 0.000000 Ir\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Er",
"Ge",
"Ir"
],
"chemical_system": "Er-Ge-Ir",
"density": 10.568184677953083,
"density_atomic": 0.05186301287487175,
"volume": 732.6994305495016,
"volume_molar": 11.611629225107745,
"formula_full": "Er10 Ge20 Ir8",
"formula_reduced": "Er5(Ge5Ir2)2",
"formula_anonymous": "A4B5C10",
"energy": -235.76233452,
"energy_per_atom": -6.204271961052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.76233452,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009813,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.131000Z",
"spacegroup": 127
},
{
"id": "mp-1214184",
"created_at": "2022-09-04T14:43:21.216739Z",
"structure_string": "Be2 Ag8\n1.0\n-4.525266 -4.525266 0.000000\n-4.525266 0.000000 -4.525266\n0.000000 -4.525266 -4.525266\nBe Ag\n2 8\ndirect\n0.000000 0.000000 0.000000 Be\n0.750000 0.750000 0.750000 Be\n0.610296 0.610296 0.610296 Ag\n0.169112 0.610296 0.610296 Ag\n0.610296 0.169112 0.610296 Ag\n0.580888 0.139704 0.139704 Ag\n0.139704 0.139704 0.139704 Ag\n0.610296 0.610296 0.169112 Ag\n0.139704 0.580888 0.139704 Ag\n0.139704 0.139704 0.580888 Ag\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Be",
"Ag"
],
"chemical_system": "Ag-Be",
"density": 7.893104738413197,
"density_atomic": 0.053955741656333905,
"volume": 185.33708726856307,
"volume_molar": 11.16126027579691,
"formula_full": "Be2 Ag8",
"formula_reduced": "BeAg4",
"formula_anonymous": "AB4",
"energy": -25.16762988,
"energy_per_atom": -2.516762988,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.16762988,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.078000Z",
"spacegroup": 227
},
{
"id": "mp-1200519",
"created_at": "2022-09-04T14:43:42.164328Z",
"structure_string": "Er4 Fe20 P12\n1.0\n0.000000 3.636242 0.000000\n0.000000 0.000000 10.234292\n11.772398 0.000000 0.000000\nEr Fe P\n4 20 12\ndirect\n0.250000 0.581213 0.704534 Er\n0.250000 0.918787 0.204534 Er\n0.750000 0.418787 0.295466 Er\n0.750000 0.081213 0.795466 Er\n0.250000 0.707759 0.988068 Fe\n0.250000 0.792241 0.488068 Fe\n0.750000 0.292241 0.011932 Fe\n0.750000 0.207759 0.511932 Fe\n0.250000 0.405025 0.489902 Fe\n0.250000 0.094976 0.989902 Fe\n0.750000 0.594975 0.510098 Fe\n0.750000 0.905025 0.010098 Fe\n0.250000 0.219732 0.176253 Fe\n0.250000 0.280268 0.676253 Fe\n0.750000 0.780268 0.823747 Fe\n0.750000 0.719732 0.323747 Fe\n0.250000 0.876748 0.701027 Fe\n0.250000 0.623252 0.201027 Fe\n0.750000 0.123252 0.298973 Fe\n0.750000 0.376748 0.798973 Fe\n0.250000 0.463734 0.933191 Fe\n0.250000 0.036266 0.433191 Fe\n0.750000 0.536266 0.066809 Fe\n0.750000 0.963734 0.566809 Fe\n0.250000 0.421246 0.112928 P\n0.250000 0.078754 0.612928 P\n0.750000 0.578754 0.887072 P\n0.750000 0.921246 0.387072 P\n0.250000 0.265220 0.871474 P\n0.250000 0.234780 0.371474 P\n0.750000 0.734780 0.128526 P\n0.750000 0.765220 0.628526 P\n0.250000 0.600510 0.395823 P\n0.250000 0.899490 0.895823 P\n0.750000 0.399490 0.604177 P\n0.750000 0.100510 0.104177 P\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Er",
"Fe",
"P"
],
"chemical_system": "Er-Fe-P",
"density": 8.178031291272907,
"density_atomic": 0.08217259115527939,
"volume": 438.1022856145761,
"volume_molar": 7.328648975690835,
"formula_full": "Er4 Fe20 P12",
"formula_reduced": "ErFe5P3",
"formula_anonymous": "AB3C5",
"energy": -279.5721038,
"energy_per_atom": -7.765891772222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.5721038,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9943375,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.443000Z",
"spacegroup": 62
},
{
"id": "mp-867567",
"created_at": "2022-09-04T14:43:21.224653Z",
"structure_string": "Li4 Fe4 P4 O20\n1.0\n6.799379 0.000000 0.000000\n-2.960325 6.283386 0.000000\n-0.290596 -0.187634 8.135354\nLi Fe P O\n4 4 4 20\ndirect\n0.301402 0.799571 0.431244 Li\n0.208288 0.273383 0.070056 Li\n0.791712 0.726617 0.929944 Li\n0.698598 0.200429 0.568756 Li\n0.246688 0.497462 0.748263 Fe\n0.246418 0.997095 0.753945 Fe\n0.753582 0.002905 0.246055 Fe\n0.753312 0.502538 0.251737 Fe\n0.239780 0.754547 0.088544 P\n0.260846 0.241537 0.412291 P\n0.739154 0.758463 0.587709 P\n0.760220 0.245453 0.911456 P\n0.134544 0.866137 0.975167 O\n0.088224 0.640254 0.229761 O\n0.228414 0.741012 0.669159 O\n0.288196 0.590335 0.986014 O\n0.200226 0.392804 0.518703 O\n0.446587 0.923278 0.178841 O\n0.058864 0.079878 0.312518 O\n0.271541 0.258454 0.831881 O\n0.642315 0.882642 0.478495 O\n0.419034 0.367751 0.278285 O\n0.580966 0.632249 0.721715 O\n0.357685 0.117358 0.521505 O\n0.728459 0.741546 0.168119 O\n0.941136 0.920122 0.687482 O\n0.553413 0.076722 0.821159 O\n0.799774 0.607196 0.481297 O\n0.711804 0.409665 0.013986 O\n0.771586 0.258988 0.330841 O\n0.911776 0.359746 0.770239 O\n0.865456 0.133863 0.024833 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.3205602023033345,
"density_atomic": 0.09206838671284749,
"volume": 347.56772810416396,
"volume_molar": 6.540943069614635,
"formula_full": "Li4 Fe4 P4 O20",
"formula_reduced": "LiFePO5",
"formula_anonymous": "ABCD5",
"energy": -231.69617445,
"energy_per_atom": -7.2405054515625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.93217445,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000405,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.802000Z",
"spacegroup": 2
},
{
"id": "mp-1226340",
"created_at": "2022-09-04T14:43:21.228955Z",
"structure_string": "Cr2 Sb1 As1\n1.0\n1.906238 -3.301700 0.000000\n1.906238 3.301700 0.000000\n0.000000 0.000000 5.872136\nCr Sb As\n2 1 1\ndirect\n0.000000 0.000000 0.733900 Cr\n0.000000 0.000000 0.266100 Cr\n0.333333 0.666667 0.000000 Sb\n0.666667 0.333333 0.500000 As\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cr",
"Sb",
"As"
],
"chemical_system": "As-Cr-Sb",
"density": 6.754665550281091,
"density_atomic": 0.054115186284369135,
"volume": 73.91640451869566,
"volume_molar": 11.128374812117134,
"formula_full": "Cr2 Sb1 As1",
"formula_reduced": "Cr2SbAs",
"formula_anonymous": "ABC2",
"energy": -28.28586901,
"energy_per_atom": -7.0714672525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.09386901,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5037619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.969000Z",
"spacegroup": 187
},
{
"id": "mp-1195123",
"created_at": "2022-09-04T14:43:21.207139Z",
"structure_string": "Ba8 Th4 Cr4 Te28\n1.0\n6.262637 0.000000 0.000000\n0.000000 12.806327 0.000000\n0.000000 0.000000 19.107621\nBa Th Cr Te\n8 4 4 28\ndirect\n0.250000 0.322123 0.943973 Ba\n0.250000 0.822123 0.556027 Ba\n0.750000 0.677877 0.056027 Ba\n0.750000 0.177877 0.443973 Ba\n0.250000 0.446814 0.275526 Ba\n0.250000 0.946814 0.224474 Ba\n0.750000 0.553186 0.724474 Ba\n0.750000 0.053186 0.775526 Ba\n0.250000 0.291638 0.624598 Th\n0.250000 0.791638 0.875402 Th\n0.750000 0.708362 0.375402 Th\n0.750000 0.208362 0.124598 Th\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.002354 0.075478 0.601574 Te\n0.497646 0.575478 0.898426 Te\n0.502354 0.924522 0.398426 Te\n0.997646 0.424522 0.101574 Te\n0.997646 0.924522 0.398426 Te\n0.502354 0.424522 0.101574 Te\n0.497646 0.075478 0.601574 Te\n0.002354 0.575478 0.898426 Te\n0.002755 0.306863 0.771290 Te\n0.497245 0.806863 0.728710 Te\n0.502755 0.693137 0.228710 Te\n0.997245 0.193137 0.271290 Te\n0.997245 0.693137 0.228710 Te\n0.502755 0.193137 0.271290 Te\n0.497245 0.306863 0.771290 Te\n0.002755 0.806863 0.728710 Te\n0.250000 0.041520 0.882025 Te\n0.250000 0.541520 0.617975 Te\n0.750000 0.958480 0.117975 Te\n0.750000 0.458480 0.382025 Te\n0.250000 0.329248 0.459245 Te\n0.250000 0.829248 0.040755 Te\n0.750000 0.670752 0.540755 Te\n0.750000 0.170752 0.959245 Te\n0.250000 0.637451 0.415496 Te\n0.250000 0.137451 0.084504 Te\n0.750000 0.362549 0.584504 Te\n0.750000 0.862549 0.915496 Te\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ba",
"Th",
"Cr",
"Te"
],
"chemical_system": "Ba-Cr-Te-Th",
"density": 6.292943136492715,
"density_atomic": 0.02871205197603137,
"volume": 1532.4575212085472,
"volume_molar": 20.974261139633082,
"formula_full": "Ba8 Th4 Cr4 Te28",
"formula_reduced": "Ba2ThCrTe7",
"formula_anonymous": "ABC2D7",
"energy": -226.73373428,
"energy_per_atom": -5.153039415454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.91773428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0991446,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.892000Z",
"spacegroup": 62
},
{
"id": "mp-778664",
"created_at": "2022-09-04T14:43:42.708179Z",
"structure_string": "Tm10 Ti10 O34\n1.0\n3.802254 0.000000 0.000000\n0.000000 5.422970 0.000000\n0.000000 0.000000 31.872118\nTm Ti O\n10 10 34\ndirect\n0.000000 0.182154 0.019185 Tm\n0.000000 0.742885 0.697862 Tm\n0.000000 0.269765 0.792972 Tm\n0.000000 0.320616 0.568274 Tm\n0.000000 0.793921 0.891338 Tm\n0.500000 0.257115 0.197862 Tm\n0.500000 0.817846 0.519185 Tm\n0.500000 0.730235 0.292972 Tm\n0.500000 0.679384 0.068274 Tm\n0.500000 0.206079 0.391338 Tm\n0.000000 0.752318 0.206259 Ti\n0.000000 0.257859 0.297121 Ti\n0.000000 0.760550 0.381761 Ti\n0.000000 0.284284 0.468371 Ti\n0.500000 0.772881 0.619341 Ti\n0.500000 0.247682 0.706259 Ti\n0.500000 0.742141 0.797121 Ti\n0.500000 0.239450 0.881761 Ti\n0.500000 0.715716 0.968371 Ti\n0.000000 0.227119 0.119341 Ti\n0.000000 0.186299 0.718011 O\n0.000000 0.688598 0.797902 O\n0.000000 0.197899 0.870453 O\n0.000000 0.457691 0.070307 O\n0.000000 0.961071 0.081056 O\n0.000000 0.746481 0.962969 O\n0.000000 0.542267 0.162604 O\n0.000000 0.070924 0.176263 O\n0.000000 0.959163 0.268724 O\n0.000000 0.451728 0.241890 O\n0.500000 0.878830 0.851671 O\n0.500000 0.390418 0.824955 O\n0.500000 0.447554 0.008307 O\n0.500000 0.948131 0.017566 O\n0.500000 0.013200 0.927411 O\n0.500000 0.532672 0.912218 O\n0.500000 0.276823 0.126258 O\n0.500000 0.813701 0.218011 O\n0.500000 0.311402 0.297902 O\n0.500000 0.802101 0.370453 O\n0.500000 0.253519 0.462969 O\n0.500000 0.542309 0.570307 O\n0.500000 0.038929 0.581056 O\n0.500000 0.457733 0.662604 O\n0.500000 0.929076 0.676263 O\n0.500000 0.548272 0.741890 O\n0.500000 0.040837 0.768724 O\n0.000000 0.121170 0.351671 O\n0.000000 0.609582 0.324955 O\n0.000000 0.986800 0.427411 O\n0.000000 0.467328 0.412218 O\n0.000000 0.552446 0.508307 O\n0.000000 0.051869 0.517566 O\n0.000000 0.723177 0.626258 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Tm",
"Ti",
"O"
],
"chemical_system": "O-Ti-Tm",
"density": 6.85248670358204,
"density_atomic": 0.08216833897242592,
"volume": 657.1874358823455,
"volume_molar": 7.329028230716591,
"formula_full": "Tm10 Ti10 O34",
"formula_reduced": "Tm5Ti5O17",
"formula_anonymous": "A5B5C17",
"energy": -491.69663751,
"energy_per_atom": -9.105493287222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -468.33863751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.935162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.709000Z",
"spacegroup": 31
}
]
}