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=63",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=61",
"results": [
{
"id": "mp-1518772",
"created_at": "2022-09-04T14:45:58.762997Z",
"structure_string": "Na1 La1 Dy1 Fe1 O6\n1.0\n0.000000 -4.026834 -4.026834\n4.026834 0.000000 -4.026834\n4.026834 -4.026834 0.000000\nNa La Dy Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Fe\n0.731070 0.268930 0.268930 O\n0.268930 0.731070 0.731070 O\n0.731070 0.268930 0.731070 O\n0.268930 0.731070 0.268930 O\n0.731070 0.731070 0.268930 O\n0.268930 0.268930 0.731070 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"La",
"Dy",
"Fe",
"O"
],
"chemical_system": "Dy-Fe-La-Na-O",
"density": 6.055510005338569,
"density_atomic": 0.07657355740934262,
"volume": 130.5933841697149,
"volume_molar": 7.864517417947789,
"formula_full": "Na1 La1 Dy1 Fe1 O6",
"formula_reduced": "NaLaDyFeO6",
"formula_anonymous": "ABCDE6",
"energy": -74.2307438,
"energy_per_atom": -7.42307438,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.8527438,
"band_gap": 0.3405,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.186000Z",
"spacegroup": 216
},
{
"id": "mp-1518717",
"created_at": "2022-09-04T14:46:37.259228Z",
"structure_string": "Ca1 Eu1 Zr1 Ti1 O6\n1.0\n0.000000 -4.024785 -4.024785\n4.024785 0.000000 -4.024785\n4.024785 -4.024785 -0.000000\nCa Eu Zr Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Zr\n-0.000000 0.000000 0.000000 Ti\n0.757754 0.242246 0.242246 O\n0.242246 0.757754 0.757754 O\n0.757754 0.242246 0.757754 O\n0.242246 0.757754 0.242246 O\n0.757754 0.757754 0.242246 O\n0.242246 0.242246 0.757754 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"Eu",
"Zr",
"Ti",
"O"
],
"chemical_system": "Ca-Eu-O-Ti-Zr",
"density": 5.439393903919052,
"density_atomic": 0.07669056672241831,
"volume": 130.39413356006384,
"volume_molar": 7.852518265769444,
"formula_full": "Ca1 Eu1 Zr1 Ti1 O6",
"formula_reduced": "CaEuZrTiO6",
"formula_anonymous": "ABCDE6",
"energy": -93.50248188,
"energy_per_atom": -9.350248188,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.38048187999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0027481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.981000Z",
"spacegroup": 216
},
{
"id": "mp-1218219",
"created_at": "2022-09-04T14:45:29.689912Z",
"structure_string": "Sr4 Nd4 Co4 Ru4 O24\n1.0\n7.776141 -0.005583 0.000000\n-0.005666 7.843128 0.000000\n0.000000 0.000000 8.032774\nSr Nd Co Ru O\n4 4 4 4 24\ndirect\n0.250000 0.250000 0.249775 Sr\n0.750000 0.750000 0.750225 Sr\n0.250000 0.750000 0.726394 Sr\n0.750000 0.250000 0.273606 Sr\n0.250000 0.750000 0.224009 Nd\n0.750000 0.250000 0.775991 Nd\n0.750000 0.750000 0.254046 Nd\n0.250000 0.250000 0.745954 Nd\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.000000 0.000000 Ru\n0.550786 0.244697 0.538460 O\n0.949214 0.255303 0.538460 O\n0.747351 0.450620 0.019280 O\n0.752649 0.049380 0.019280 O\n0.449214 0.755303 0.461540 O\n0.050786 0.744697 0.461540 O\n0.252649 0.549380 0.980720 O\n0.247351 0.950620 0.980720 O\n0.474745 0.023765 0.258186 O\n0.025255 0.476235 0.258186 O\n0.529711 0.512746 0.756252 O\n0.970289 0.987254 0.756252 O\n0.525255 0.976235 0.741814 O\n0.974745 0.523765 0.741814 O\n0.470289 0.487254 0.243748 O\n0.029711 0.012746 0.243748 O\n0.249664 0.047764 0.533658 O\n0.250336 0.452236 0.533658 O\n0.541726 0.749686 0.038173 O\n0.958274 0.750314 0.038173 O\n0.750336 0.952236 0.466342 O\n0.749664 0.547764 0.466342 O\n0.458274 0.250314 0.961827 O\n0.041726 0.249686 0.961827 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Co",
"Ru",
"O"
],
"chemical_system": "Co-Nd-O-Ru-Sr",
"density": 6.614346884821508,
"density_atomic": 0.08164718928045137,
"volume": 489.9127618784683,
"volume_molar": 7.375809030381245,
"formula_full": "Sr4 Nd4 Co4 Ru4 O24",
"formula_reduced": "SrNdCoRuO6",
"formula_anonymous": "ABCDE6",
"energy": -303.57388135,
"energy_per_atom": -7.58934703375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.53388135,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9990607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.337000Z",
"spacegroup": 13
},
{
"id": "mp-1227368",
"created_at": "2022-09-04T14:46:37.272272Z",
"structure_string": "Ba1 Sr1 Mg1 W1 O6\n1.0\n0.000000 4.068012 4.068012\n4.068012 0.000000 4.068012\n4.068012 4.068012 0.000000\nBa Sr Mg W 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 Mg\n0.000000 0.000000 0.000000 W\n0.759152 0.759152 0.240848 O\n0.240848 0.759152 0.240848 O\n0.759152 0.240848 0.240848 O\n0.240848 0.240848 0.759152 O\n0.759152 0.240848 0.759152 O\n0.240848 0.759152 0.759152 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Mg",
"W",
"O"
],
"chemical_system": "Ba-Mg-O-Sr-W",
"density": 6.525302743164759,
"density_atomic": 0.0742716937935745,
"volume": 134.64079636844278,
"volume_molar": 8.108258277692594,
"formula_full": "Ba1 Sr1 Mg1 W1 O6",
"formula_reduced": "BaSrMgWO6",
"formula_anonymous": "ABCDE6",
"energy": -77.46261282,
"energy_per_atom": -7.746261282000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.90261282,
"band_gap": 3.2391,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.71e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.242000Z",
"spacegroup": 216
},
{
"id": "mp-1043887",
"created_at": "2022-09-04T14:47:00.281950Z",
"structure_string": "Ca2 La2 Fe2 Bi2 O12\n1.0\n5.901272 0.000122 -0.000101\n0.000117 5.693437 0.038456\n-0.000139 0.054145 8.216984\nCa La Fe Bi O\n2 2 2 2 12\ndirect\n0.555635 0.520106 0.251191 Ca\n0.944361 0.020114 0.751181 Ca\n0.054295 0.983071 0.248929 La\n0.445709 0.483075 0.748918 La\n0.501927 0.998560 0.000474 Fe\n0.998043 0.498566 0.500481 Fe\n0.503011 0.999937 0.498605 Bi\n0.996996 0.499940 0.998607 Bi\n0.043321 0.616406 0.736026 O\n0.213588 0.185047 0.938474 O\n0.190788 0.213586 0.558993 O\n0.309235 0.713569 0.058994 O\n0.286413 0.685064 0.438477 O\n0.456686 0.116421 0.236029 O\n0.548097 0.887750 0.763737 O\n0.716488 0.312128 0.563621 O\n0.691802 0.283382 0.939956 O\n0.808197 0.783358 0.439948 O\n0.783512 0.812157 0.063621 O\n0.951895 0.387761 0.263738 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ca",
"La",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Fe-La-O",
"density": 6.4938604304214165,
"density_atomic": 0.07244638719682465,
"volume": 276.0662163271629,
"volume_molar": 8.312548069013927,
"formula_full": "Ca2 La2 Fe2 Bi2 O12",
"formula_reduced": "CaLaFeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -148.00340089,
"energy_per_atom": -7.400170044499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.24740089,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0815644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.730000Z",
"spacegroup": 7
},
{
"id": "mp-1519932",
"created_at": "2022-09-04T14:40:23.576951Z",
"structure_string": "K1 Ca1 Eu1 Se1 O6\n1.0\n0.000000 -4.041898 -4.041898\n4.041898 -0.000000 -4.041898\n4.041898 -4.041898 -0.000000\nK Ca Eu Se O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Se\n0.723437 0.276563 0.276563 O\n0.276563 0.723437 0.723437 O\n0.723437 0.276563 0.723437 O\n0.276563 0.723437 0.276563 O\n0.723437 0.723437 0.276563 O\n0.276563 0.276563 0.723437 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ca",
"Eu",
"Se",
"O"
],
"chemical_system": "Ca-Eu-K-O-Se",
"density": 5.106137592612639,
"density_atomic": 0.07572058412015499,
"volume": 132.06448571674767,
"volume_molar": 7.953109223832638,
"formula_full": "K1 Ca1 Eu1 Se1 O6",
"formula_reduced": "KCaEuSeO6",
"formula_anonymous": "ABCDE6",
"energy": -68.57717183,
"energy_per_atom": -6.857717183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.45517183,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9951256,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.280000Z",
"spacegroup": 216
},
{
"id": "mp-39483",
"created_at": "2022-09-04T14:47:28.154194Z",
"structure_string": "Sr2 La2 Ti2 Mn2 O12\n1.0\n5.647112 -0.000004 -0.000002\n-0.000004 5.685816 -0.036653\n-0.000002 -0.043055 7.690127\nSr La Ti Mn O\n2 2 2 2 12\ndirect\n0.007229 0.998624 0.250763 Sr\n0.492773 0.498621 0.750764 Sr\n0.513077 0.511244 0.250011 La\n0.986922 0.011243 0.750017 La\n0.498146 0.001394 0.501878 Ti\n0.001851 0.501396 0.001878 Ti\n0.000882 0.502877 0.500013 Mn\n0.499113 0.002877 0.999996 Mn\n0.003977 0.578389 0.745329 O\n0.496028 0.078387 0.245332 O\n0.241597 0.224989 0.538391 O\n0.258402 0.724991 0.038393 O\n0.227227 0.242735 0.960453 O\n0.272772 0.742734 0.460449 O\n0.506998 0.938212 0.754264 O\n0.993002 0.438204 0.254258 O\n0.740193 0.241885 0.536496 O\n0.759808 0.741884 0.036495 O\n0.754387 0.259659 0.962412 O\n0.745613 0.759657 0.462407 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Ti",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr-Ti",
"density": 5.72090741354165,
"density_atomic": 0.0810014803111655,
"volume": 246.90906787345637,
"volume_molar": 7.434605808271741,
"formula_full": "Sr2 La2 Ti2 Mn2 O12",
"formula_reduced": "SrLaTiMnO6",
"formula_anonymous": "ABCDE6",
"energy": -171.74329476000003,
"energy_per_atom": -8.587164738000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.16329476000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.218000Z",
"spacegroup": 7
},
{
"id": "mp-1517518",
"created_at": "2022-09-04T14:47:28.290093Z",
"structure_string": "Ba1 Ce1 Eu1 Cr1 O6\n1.0\n-0.000000 -4.150020 -4.150020\n4.150020 -0.000000 -4.150020\n4.150020 -4.150020 0.000000\nBa Ce Eu Cr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n-0.000000 0.000000 0.000000 Ce\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Cr\n0.735444 0.264556 0.264556 O\n0.264556 0.735444 0.735444 O\n0.735444 0.264556 0.735444 O\n0.264556 0.735444 0.264556 O\n0.735444 0.735444 0.264556 O\n0.264556 0.264556 0.735444 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ce",
"Eu",
"Cr",
"O"
],
"chemical_system": "Ba-Ce-Cr-Eu-O",
"density": 6.70725682697101,
"density_atomic": 0.06995510861968016,
"volume": 142.94881670995997,
"volume_molar": 8.608578957028191,
"formula_full": "Ba1 Ce1 Eu1 Cr1 O6",
"formula_reduced": "BaCeEuCrO6",
"formula_anonymous": "ABCDE6",
"energy": -87.75190839999999,
"energy_per_atom": -8.775190839999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.63090839999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2425781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.274000Z",
"spacegroup": 216
},
{
"id": "mp-1522825",
"created_at": "2022-09-04T14:39:28.745588Z",
"structure_string": "Sr1 Ca1 Ce1 Ti1 O6\n1.0\n0.000000 -4.162594 -4.162594\n4.162594 -0.000000 -4.162594\n4.162594 -4.162594 -0.000000\nSr Ca Ce Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n-0.000000 0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Ti\n0.735682 0.264318 0.264318 O\n0.264318 0.735682 0.735682 O\n0.735682 0.264318 0.735682 O\n0.264318 0.735682 0.264318 O\n0.735682 0.735682 0.264318 O\n0.264318 0.264318 0.735682 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ce",
"Ti",
"O"
],
"chemical_system": "Ca-Ce-O-Sr-Ti",
"density": 4.7389700735394875,
"density_atomic": 0.06932307882372149,
"volume": 144.25210434505578,
"volume_molar": 8.687064772921335,
"formula_full": "Sr1 Ca1 Ce1 Ti1 O6",
"formula_reduced": "SrCaCeTiO6",
"formula_anonymous": "ABCDE6",
"energy": -81.4736768,
"energy_per_atom": -8.14736768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.3516768,
"band_gap": 2.307,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.731000Z",
"spacegroup": 216
},
{
"id": "mp-1517150",
"created_at": "2022-09-04T14:47:29.762687Z",
"structure_string": "Ba4 Ca4 Pr4 Sb4 O24\n1.0\n8.532515 0.000000 0.000000\n0.000000 8.522252 0.000000\n0.000000 0.000000 8.554035\nBa Ca Pr Sb 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 0.000000 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\n0.000000 0.500000 0.000000 Ca\n0.747778 0.744988 0.749180 Pr\n0.252222 0.255012 0.749180 Pr\n0.252222 0.744988 0.250820 Pr\n0.747778 0.255012 0.250820 Pr\n0.248633 0.256771 0.251519 Sb\n0.751367 0.743229 0.251519 Sb\n0.751367 0.256771 0.748481 Sb\n0.248633 0.743229 0.748481 Sb\n0.017278 0.223509 0.283201 O\n0.982722 0.776491 0.283201 O\n0.982722 0.223509 0.716799 O\n0.017278 0.776491 0.716799 O\n0.274196 0.022368 0.214517 O\n0.274196 0.977632 0.785482 O\n0.725804 0.977632 0.214517 O\n0.725804 0.022368 0.785482 O\n0.204909 0.300151 0.020582 O\n0.795091 0.300151 0.979418 O\n0.204909 0.699849 0.979418 O\n0.795091 0.699849 0.020582 O\n0.477176 0.302708 0.202305 O\n0.522824 0.697292 0.202305 O\n0.522824 0.302708 0.797695 O\n0.477176 0.697292 0.797695 O\n0.209374 0.481824 0.310443 O\n0.209374 0.518176 0.689557 O\n0.790626 0.518176 0.310443 O\n0.790626 0.481824 0.689557 O\n0.305458 0.209200 0.478803 O\n0.694542 0.209200 0.521197 O\n0.305458 0.790800 0.521197 O\n0.694542 0.790800 0.478803 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Pr",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-O-Pr-Sb",
"density": 5.7243656550713675,
"density_atomic": 0.0643068943235251,
"volume": 622.01728789392,
"volume_molar": 9.364689157126575,
"formula_full": "Ba4 Ca4 Pr4 Sb4 O24",
"formula_reduced": "BaCaPrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -288.7325086,
"energy_per_atom": -7.218312715000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.2445086,
"band_gap": 3.4194000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.744000Z",
"spacegroup": 16
},
{
"id": "mp-1516667",
"created_at": "2022-09-04T14:44:01.645510Z",
"structure_string": "Ca1 Sm1 Mn1 Sn1 O6\n1.0\n0.000000 -3.990029 -3.990029\n3.990029 0.000000 -3.990029\n3.990029 -3.990029 0.000000\nCa Sm Mn Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Sn\n0.753669 0.246331 0.246331 O\n0.246331 0.753669 0.753669 O\n0.753669 0.246331 0.753669 O\n0.246331 0.753669 0.246331 O\n0.753669 0.753669 0.246331 O\n0.246331 0.246331 0.753669 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"Sm",
"Mn",
"Sn",
"O"
],
"chemical_system": "Ca-Mn-O-Sm-Sn",
"density": 6.013490202732927,
"density_atomic": 0.07871216314774504,
"volume": 127.04516811753358,
"volume_molar": 7.6508388528165145,
"formula_full": "Ca1 Sm1 Mn1 Sn1 O6",
"formula_reduced": "CaSmMnSnO6",
"formula_anonymous": "ABCDE6",
"energy": -75.30608183000001,
"energy_per_atom": -7.530608183000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.51608183,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.805000Z",
"spacegroup": 216
},
{
"id": "mp-1521089",
"created_at": "2022-09-04T14:43:21.206552Z",
"structure_string": "Sr1 Ca1 Zr1 Nb1 O6\n1.0\n-0.000000 -4.125134 -4.125134\n4.125134 0.000000 -4.125134\n4.125134 -4.125134 0.000000\nSr Ca Zr Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Nb\n0.754152 0.245848 0.245848 O\n0.245848 0.754152 0.754152 O\n0.754152 0.245848 0.754152 O\n0.245848 0.754152 0.245848 O\n0.754152 0.754152 0.245848 O\n0.245848 0.245848 0.754152 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Zr",
"Nb",
"O"
],
"chemical_system": "Ca-Nb-O-Sr-Zr",
"density": 4.8236804574181,
"density_atomic": 0.0712288319161765,
"volume": 140.39258725691582,
"volume_molar": 8.454639221217294,
"formula_full": "Sr1 Ca1 Zr1 Nb1 O6",
"formula_reduced": "SrCaZrNbO6",
"formula_anonymous": "ABCDE6",
"energy": -85.14410683,
"energy_per_atom": -8.514410683,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.02210682999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.428000Z",
"spacegroup": 216
}
]
}