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=12152",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=12150",
"results": [
{
"id": "mp-1517982",
"created_at": "2022-09-04T14:39:42.291222Z",
"structure_string": "Ba1 Zr1 In1 Sb1 O6\n1.0\n0.000000 -4.163382 -4.163382\n4.163382 0.000000 -4.163382\n4.163382 -4.163382 0.000000\nBa Zr In Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 In\n0.000000 0.000000 0.000000 Sb\n0.756263 0.243737 0.243737 O\n0.243737 0.756263 0.756263 O\n0.756263 0.243737 0.756263 O\n0.243737 0.756263 0.243737 O\n0.756263 0.756263 0.243737 O\n0.243737 0.243737 0.756263 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Zr",
"In",
"Sb",
"O"
],
"chemical_system": "Ba-In-O-Sb-Zr",
"density": 6.455654049906661,
"density_atomic": 0.0692837241013096,
"volume": 144.3340428031492,
"volume_molar": 8.691999222204295,
"formula_full": "Ba1 Zr1 In1 Sb1 O6",
"formula_reduced": "BaZrInSbO6",
"formula_anonymous": "ABCDE6",
"energy": -72.90854897,
"energy_per_atom": -7.290854897,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.78654897,
"band_gap": 0.7056999999999993,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.642000Z",
"spacegroup": 216
},
{
"id": "mp-1043864",
"created_at": "2022-09-04T14:39:41.884960Z",
"structure_string": "Ca4 La4 Fe4 Sb4 O24\n1.0\n5.694020 5.582738 0.025115\n-5.761427 5.651897 0.014547\n0.007808 0.030549 8.102012\nCa La Fe Sb O\n4 4 4 4 24\ndirect\n0.534535 0.981601 0.253223 Ca\n0.036564 0.483225 0.251400 Ca\n0.481779 0.531741 0.753032 Ca\n0.978648 0.034223 0.753504 Ca\n0.520436 0.469085 0.247049 La\n0.016954 0.972691 0.247349 La\n0.467455 0.016094 0.748774 La\n0.968438 0.516493 0.746795 La\n0.249790 0.749163 0.999807 Fe\n0.249627 0.250421 0.502031 Fe\n0.749553 0.249566 0.001883 Fe\n0.749472 0.749302 0.500480 Fe\n0.750624 0.248259 0.499536 Sb\n0.250945 0.748825 0.498807 Sb\n0.749164 0.751472 0.998860 Sb\n0.248885 0.251345 0.999273 Sb\n0.318490 0.285401 0.762182 O\n0.816786 0.787118 0.761860 O\n0.285202 0.818107 0.262138 O\n0.788123 0.318696 0.262637 O\n0.200542 0.010899 0.948828 O\n0.705790 0.509811 0.948324 O\n0.507262 0.204305 0.446667 O\n0.005450 0.703669 0.449663 O\n0.202914 0.988664 0.556326 O\n0.703181 0.486208 0.558730 O\n0.490827 0.199693 0.054335 O\n0.992639 0.706190 0.054837 O\n0.717994 0.180829 0.738226 O\n0.220254 0.682108 0.736930 O\n0.684279 0.719119 0.237339 O\n0.182418 0.221304 0.238110 O\n0.495588 0.791290 0.549241 O\n0.993441 0.290144 0.552744 O\n0.789545 0.992009 0.050748 O\n0.295339 0.490891 0.049969 O\n0.505659 0.792467 0.945409 O\n0.006696 0.298162 0.946631 O\n0.794000 0.010393 0.442310 O\n0.294710 0.509011 0.444016 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"La",
"Fe",
"Sb",
"O"
],
"chemical_system": "Ca-Fe-La-O-Sb",
"density": 5.766298800817344,
"density_atomic": 0.07672696406033552,
"volume": 521.3291114782717,
"volume_molar": 7.8487932290197095,
"formula_full": "Ca4 La4 Fe4 Sb4 O24",
"formula_reduced": "CaLaFeSbO6",
"formula_anonymous": "ABCDE6",
"energy": -305.63171908,
"energy_per_atom": -7.640792976999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.11971908,
"band_gap": 1.9744,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.423000Z",
"spacegroup": 7
},
{
"id": "mp-1517051",
"created_at": "2022-09-04T14:39:41.891615Z",
"structure_string": "K4 Sr4 Pr4 Bi4 O24\n1.0\n8.797468 0.000000 0.000000\n0.000000 8.766556 0.000000\n0.000000 0.000000 8.858907\nK Sr Pr Bi O\n4 4 4 4 24\ndirect\n0.500000 -0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n-0.000000 0.500000 0.000000 K\n-0.000000 -0.000000 0.500000 K\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.000000 Sr\n-0.000000 -0.000000 -0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.250000 Pr\n0.750000 0.250000 0.750000 Pr\n0.250000 0.750000 0.750000 Pr\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\n0.987313 0.217091 0.276170 O\n0.012687 0.782909 0.276170 O\n0.012687 0.217091 0.723830 O\n0.987313 0.782909 0.723830 O\n0.280203 0.987468 0.198951 O\n0.280203 0.012532 0.801049 O\n0.719797 0.012532 0.198951 O\n0.719797 0.987468 0.801049 O\n0.213054 0.267608 0.987237 O\n0.786946 0.267608 0.012763 O\n0.213054 0.732392 0.012763 O\n0.786946 0.732392 0.987237 O\n0.512687 0.282909 0.223830 O\n0.487313 0.717091 0.223830 O\n0.487313 0.282909 0.776170 O\n0.512687 0.717091 0.776170 O\n0.219797 0.512532 0.301049 O\n0.219797 0.487468 0.698951 O\n0.780203 0.487468 0.301049 O\n0.780203 0.512532 0.698951 O\n0.286946 0.232392 0.512763 O\n0.713054 0.232392 0.487237 O\n0.286946 0.767608 0.487237 O\n0.713054 0.767608 0.512763 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Sr",
"Pr",
"Bi",
"O"
],
"chemical_system": "Bi-K-O-Pr-Sr",
"density": 5.566672461527627,
"density_atomic": 0.05854544907393473,
"volume": 683.2298775176458,
"volume_molar": 10.286266234622056,
"formula_full": "K4 Sr4 Pr4 Bi4 O24",
"formula_reduced": "KSrPrBiO6",
"formula_anonymous": "ABCDE6",
"energy": -256.69467972,
"energy_per_atom": -6.417366993,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.20667972,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.0000216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.820000Z",
"spacegroup": 48
},
{
"id": "mp-1522711",
"created_at": "2022-09-04T14:39:41.397715Z",
"structure_string": "Ba1 Sr1 Pr1 Co1 O6\n1.0\n0.000000 -4.175486 -4.175486\n4.175486 -0.000000 -4.175486\n4.175486 -4.175486 -0.000000\nBa Sr Pr Co 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 Pr\n0.000000 -0.000000 -0.000000 Co\n0.776264 0.223736 0.223736 O\n0.223736 0.776264 0.776264 O\n0.776264 0.223736 0.776264 O\n0.223736 0.776264 0.223736 O\n0.776264 0.776264 0.223736 O\n0.223736 0.223736 0.776264 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Pr",
"Co",
"O"
],
"chemical_system": "Ba-Co-O-Pr-Sr",
"density": 5.939581466860356,
"density_atomic": 0.06868294500975416,
"volume": 145.59655236943942,
"volume_molar": 8.768029325394759,
"formula_full": "Ba1 Sr1 Pr1 Co1 O6",
"formula_reduced": "BaSrPrCoO6",
"formula_anonymous": "ABCDE6",
"energy": -69.53299806,
"energy_per_atom": -6.9532998059999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.77299806,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.436000Z",
"spacegroup": 216
},
{
"id": "mp-1044027",
"created_at": "2022-09-04T14:39:42.476126Z",
"structure_string": "Ca2 La2 Fe2 W2 O12\n1.0\n-0.080495 5.625614 0.033568\n0.020201 0.045645 8.005853\n5.778867 -0.083496 0.013908\nCa La Fe W O\n2 2 2 2 12\ndirect\n0.523865 0.252845 0.552700 Ca\n0.017570 0.752986 0.947839 Ca\n0.985001 0.246086 0.047115 La\n0.476538 0.746577 0.451502 La\n0.498678 0.500268 0.000394 Fe\n0.998368 0.000970 0.500911 Fe\n0.999436 0.499059 0.503125 W\n0.501032 0.998470 0.996884 W\n0.606456 0.766699 0.030134 O\n0.105787 0.267269 0.469710 O\n0.213107 0.948761 0.193392 O\n0.705578 0.449447 0.299725 O\n0.191561 0.560707 0.218497 O\n0.699802 0.059119 0.289369 O\n0.899967 0.733359 0.537120 O\n0.401254 0.233123 0.962794 O\n0.290978 0.551529 0.708162 O\n0.785395 0.051573 0.798414 O\n0.296459 0.941126 0.708588 O\n0.803167 0.440029 0.783626 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ca",
"La",
"Fe",
"W",
"O"
],
"chemical_system": "Ca-Fe-La-O-W",
"density": 6.568871532412282,
"density_atomic": 0.07686296718914251,
"volume": 260.20332978799127,
"volume_molar": 7.834905391019921,
"formula_full": "Ca2 La2 Fe2 W2 O12",
"formula_reduced": "CaLaFeWO6",
"formula_anonymous": "ABCDE6",
"energy": -171.87572778999998,
"energy_per_atom": -8.5937863895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.24372779,
"band_gap": 0.2203999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002827,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.821000Z",
"spacegroup": 7
},
{
"id": "mp-1519219",
"created_at": "2022-09-04T14:39:36.440834Z",
"structure_string": "Ca1 Nd1 Hf1 Fe1 O6\n1.0\n0.000000 -4.011174 -4.011174\n4.011174 0.000000 -4.011174\n4.011174 -4.011174 0.000000\nCa Nd Hf Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Fe\n0.753576 0.246424 0.246424 O\n0.246424 0.753576 0.753576 O\n0.753576 0.246424 0.753576 O\n0.246424 0.753576 0.246424 O\n0.753576 0.753576 0.246424 O\n0.246424 0.246424 0.753576 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"Nd",
"Hf",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Hf-Nd-O",
"density": 6.620911085064052,
"density_atomic": 0.07747391443505058,
"volume": 129.0757033889567,
"volume_molar": 7.773120545043064,
"formula_full": "Ca1 Nd1 Hf1 Fe1 O6",
"formula_reduced": "CaNdHfFeO6",
"formula_anonymous": "ABCDE6",
"energy": -86.07434427,
"energy_per_atom": -8.607434427,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.69634427,
"band_gap": 2.0833000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.499000Z",
"spacegroup": 216
},
{
"id": "mp-1522166",
"created_at": "2022-09-04T14:39:36.976705Z",
"structure_string": "Sr1 Eu1 Y1 W1 O6\n1.0\n0.000000 -4.200158 -4.200158\n4.200158 0.000000 -4.200158\n4.200158 -4.200158 0.000000\nSr Eu Y W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 W\n0.763055 0.236945 0.236945 O\n0.236945 0.763055 0.763055 O\n0.763055 0.236945 0.763055 O\n0.236945 0.763055 0.236945 O\n0.763055 0.763055 0.236945 O\n0.236945 0.236945 0.763055 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Eu",
"Y",
"W",
"O"
],
"chemical_system": "Eu-O-Sr-W-Y",
"density": 6.816458193994099,
"density_atomic": 0.06747969653302606,
"volume": 148.1927233491007,
"volume_molar": 8.924374396160232,
"formula_full": "Sr1 Eu1 Y1 W1 O6",
"formula_reduced": "SrEuYWO6",
"formula_anonymous": "ABCDE6",
"energy": -91.07421772,
"energy_per_atom": -9.107421771999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.51421772,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.552000Z",
"spacegroup": 216
},
{
"id": "mp-1518152",
"created_at": "2022-09-04T14:39:33.781100Z",
"structure_string": "K1 Ca1 Ce1 Bi1 O6\n1.0\n-0.000000 -4.318686 -4.318686\n4.318686 -0.000000 -4.318686\n4.318686 -4.318686 -0.000000\nK Ca Ce Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ce\n-0.000000 0.000000 0.000000 Bi\n0.754833 0.245167 0.245167 O\n0.245167 0.754833 0.754833 O\n0.754833 0.245167 0.754833 O\n0.245167 0.754833 0.245167 O\n0.754833 0.754833 0.245167 O\n0.245167 0.245167 0.754833 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ca",
"Ce",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Ce-K-O",
"density": 5.404039028174607,
"density_atomic": 0.06207476982993574,
"volume": 161.09604638723076,
"volume_molar": 9.701430672233933,
"formula_full": "K1 Ca1 Ce1 Bi1 O6",
"formula_reduced": "KCaCeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -67.59489927,
"energy_per_atom": -6.759489927,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.47289927,
"band_gap": 1.7974,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.573000Z",
"spacegroup": 216
},
{
"id": "mp-1518812",
"created_at": "2022-09-04T14:39:33.503902Z",
"structure_string": "Na4 Sr4 Nd4 W4 O24\n1.0\n8.403879 0.000000 0.000000\n0.000000 8.392124 0.000000\n0.000000 0.000000 8.436331\nNa Sr Nd W O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 -0.000000 Na\n0.500000 0.500000 0.500000 Na\n-0.000000 0.500000 0.500000 Na\n0.500000 0.000000 -0.000000 Na\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.750000 Nd\n0.250000 0.750000 0.250000 Nd\n0.750000 0.250000 0.250000 Nd\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\n0.023711 0.200616 0.272092 O\n0.976289 0.799384 0.272092 O\n0.976289 0.200616 0.727908 O\n0.023711 0.799384 0.727908 O\n0.296140 0.024921 0.215619 O\n0.296140 0.975079 0.784381 O\n0.703860 0.975079 0.215619 O\n0.703860 0.024921 0.784381 O\n0.221498 0.290641 0.022135 O\n0.778502 0.290641 0.977865 O\n0.221498 0.709359 0.977865 O\n0.778502 0.709359 0.022135 O\n0.476289 0.299384 0.227908 O\n0.523711 0.700616 0.227908 O\n0.523711 0.299384 0.772092 O\n0.476289 0.700616 0.772092 O\n0.203860 0.475079 0.284381 O\n0.203860 0.524921 0.715619 O\n0.796140 0.524921 0.284381 O\n0.796140 0.475079 0.715619 O\n0.278502 0.209359 0.477865 O\n0.721498 0.209359 0.522135 O\n0.278502 0.790641 0.522135 O\n0.721498 0.790641 0.477865 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Nd",
"W",
"O"
],
"chemical_system": "Na-Nd-O-Sr-W",
"density": 5.969038356449484,
"density_atomic": 0.06722869751392632,
"volume": 594.984009495559,
"volume_molar": 8.957693637828582,
"formula_full": "Na4 Sr4 Nd4 W4 O24",
"formula_reduced": "NaSrNdWO6",
"formula_anonymous": "ABCDE6",
"energy": -316.07108829000003,
"energy_per_atom": -7.901777207250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.83108829,
"band_gap": 3.0272,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.270000Z",
"spacegroup": 48
},
{
"id": "mp-1520541",
"created_at": "2022-09-04T14:39:40.815688Z",
"structure_string": "Ba4 Sr4 La4 V4 O24\n1.0\n8.459768 0.000000 0.000000\n0.000000 8.476919 0.000000\n0.000000 0.000000 8.456195\nBa Sr La V 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\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.752509 0.749548 0.751253 La\n0.247491 0.250452 0.751253 La\n0.247491 0.749548 0.248747 La\n0.752509 0.250452 0.248747 La\n0.246325 0.248448 0.250545 V\n0.753675 0.751552 0.250545 V\n0.753675 0.248448 0.749455 V\n0.246325 0.751552 0.749455 V\n0.025199 0.210788 0.281093 O\n0.974801 0.789212 0.281093 O\n0.974801 0.210788 0.718907 O\n0.025199 0.789212 0.718907 O\n0.278324 0.026611 0.212644 O\n0.278324 0.973389 0.787356 O\n0.721676 0.973389 0.212644 O\n0.721676 0.026611 0.787356 O\n0.213047 0.283545 0.028035 O\n0.786953 0.283545 0.971965 O\n0.213047 0.716455 0.971965 O\n0.786953 0.716455 0.028035 O\n0.472128 0.273538 0.229799 O\n0.527872 0.726462 0.229799 O\n0.527872 0.273538 0.770201 O\n0.472128 0.726462 0.770201 O\n0.217460 0.474591 0.279767 O\n0.217460 0.525409 0.720233 O\n0.782540 0.525409 0.279767 O\n0.782540 0.474591 0.720233 O\n0.270193 0.226331 0.474739 O\n0.729807 0.226331 0.525261 O\n0.270193 0.773669 0.525261 O\n0.729807 0.773669 0.474739 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"La",
"V",
"O"
],
"chemical_system": "Ba-La-O-Sr-V",
"density": 5.594745220053924,
"density_atomic": 0.06596119508507034,
"volume": 606.4171509993397,
"volume_molar": 9.129823606490495,
"formula_full": "Ba4 Sr4 La4 V4 O24",
"formula_reduced": "BaSrLaVO6",
"formula_anonymous": "ABCDE6",
"energy": -312.55944583,
"energy_per_atom": -7.81398614575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.27144583,
"band_gap": 1.7227,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.372000Z",
"spacegroup": 16
},
{
"id": "mp-1522632",
"created_at": "2022-09-04T14:39:42.333348Z",
"structure_string": "Ba2 Sr2 Pr2 Hf2 O12\n1.0\n6.103668 -0.003891 0.019917\n-0.002373 6.193118 -0.019934\n0.029536 -0.026976 8.658426\nBa Sr Pr Hf O\n2 2 2 2 12\ndirect\n0.992126 0.034477 0.250464 Ba\n0.007874 0.965523 0.749536 Ba\n0.511809 0.540969 0.252144 Sr\n0.488191 0.459031 0.747856 Sr\n0.500000 0.000000 -0.000000 Pr\n-0.000000 0.500000 0.500000 Pr\n-0.000000 0.500000 -0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.194452 0.229116 0.954312 O\n0.312713 0.723364 0.552392 O\n0.805548 0.770884 0.045688 O\n0.687287 0.276636 0.447608 O\n0.274302 0.692956 0.948320 O\n0.227669 0.197393 0.538986 O\n0.725698 0.307044 0.051680 O\n0.772331 0.802607 0.461014 O\n0.422036 0.954412 0.267299 O\n0.098402 0.482331 0.232237 O\n0.577964 0.045588 0.732701 O\n0.901598 0.517669 0.767763 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Pr",
"Hf",
"O"
],
"chemical_system": "Ba-Hf-O-Pr-Sr",
"density": 6.497712935692518,
"density_atomic": 0.061108282735170126,
"volume": 327.28787497884053,
"volume_molar": 9.8548682608193,
"formula_full": "Ba2 Sr2 Pr2 Hf2 O12",
"formula_reduced": "BaSrPrHfO6",
"formula_anonymous": "ABCDE6",
"energy": -163.45132054,
"energy_per_atom": -8.172566027,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.20732054,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.471000Z",
"spacegroup": 2
},
{
"id": "mp-1522289",
"created_at": "2022-09-04T14:39:40.871532Z",
"structure_string": "Sr2 Ce2 Eu2 Nb2 O12\n1.0\n5.857374 0.000000 0.000000\n0.000000 5.857374 0.000000\n0.000000 0.000000 8.563390\nSr Ce Eu Nb O\n2 2 2 2 12\ndirect\n0.500000 -0.000000 0.250000 Sr\n-0.000000 0.500000 0.750000 Sr\n-0.000000 -0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n-0.000000 0.500000 0.250000 Eu\n0.500000 0.000000 0.750000 Eu\n-0.000000 0.000000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n-0.000000 -0.000000 0.262167 O\n0.500000 0.500000 0.237833 O\n-0.000000 0.000000 0.737833 O\n0.500000 0.500000 0.762167 O\n0.340157 0.191898 0.997148 O\n0.659843 0.808102 0.997148 O\n0.808102 0.340157 0.002852 O\n0.191898 0.659843 0.002852 O\n0.840157 0.308102 0.497148 O\n0.159843 0.691898 0.497148 O\n0.308102 0.159843 0.502852 O\n0.691898 0.840157 0.502852 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ce",
"Eu",
"Nb",
"O"
],
"chemical_system": "Ce-Eu-Nb-O-Sr",
"density": 6.427416423849648,
"density_atomic": 0.06807354413732314,
"volume": 293.7998932397948,
"volume_molar": 8.846521561815084,
"formula_full": "Sr2 Ce2 Eu2 Nb2 O12",
"formula_reduced": "SrCeEuNbO6",
"formula_anonymous": "ABCDE6",
"energy": -182.07129039,
"energy_per_atom": -9.1035645195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.82729039,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.1209233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.449000Z",
"spacegroup": 118
}
]
}