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=decomposes_to&page=1733",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=1731",
"results": [
{
"id": "mp-1212866",
"created_at": "2022-09-04T14:39:47.399681Z",
"structure_string": "Dy4 B16 Rh4\n1.0\n0.000000 0.000000 3.575926\n5.970150 0.000000 0.000000\n0.000000 11.571905 0.000000\nDy B Rh\n4 16 4\ndirect\n0.500000 0.370843 0.149097 Dy\n0.500000 0.629157 0.850903 Dy\n0.500000 0.129157 0.649097 Dy\n0.500000 0.870843 0.350903 Dy\n0.000000 0.112810 0.046733 B\n0.000000 0.887190 0.953267 B\n0.000000 0.387190 0.546733 B\n0.000000 0.612810 0.453267 B\n0.000000 0.136403 0.469004 B\n0.000000 0.863597 0.530996 B\n0.000000 0.363597 0.969004 B\n0.000000 0.636403 0.030996 B\n0.000000 0.024495 0.192610 B\n0.000000 0.975505 0.807390 B\n0.000000 0.475505 0.692610 B\n0.000000 0.524495 0.307390 B\n0.000000 0.212939 0.312540 B\n0.000000 0.787061 0.687460 B\n0.000000 0.287061 0.812540 B\n0.000000 0.712939 0.187460 B\n0.500000 0.358780 0.405581 Rh\n0.500000 0.641220 0.594419 Rh\n0.500000 0.141220 0.905581 Rh\n0.500000 0.858780 0.094419 Rh\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Dy",
"B",
"Rh"
],
"chemical_system": "B-Dy-Rh",
"density": 8.298432027919626,
"density_atomic": 0.09714772084845943,
"volume": 247.04645451680292,
"volume_molar": 6.198952180663021,
"formula_full": "Dy4 B16 Rh4",
"formula_reduced": "DyB4Rh",
"formula_anonymous": "ABC4",
"energy": -169.43330356,
"energy_per_atom": -7.0597209816666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.43330356,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0061505,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.991000Z",
"spacegroup": 55
},
{
"id": "mp-861961",
"created_at": "2022-09-04T14:39:47.404406Z",
"structure_string": "Ti1 Zn1 Rh2\n1.0\n0.000000 3.057227 3.057227\n3.057227 0.000000 3.057227\n3.057227 3.057227 0.000000\nTi Zn Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"Rh"
],
"chemical_system": "Rh-Ti-Zn",
"density": 9.271396477069045,
"density_atomic": 0.06999176355786707,
"volume": 57.14958156030632,
"volume_molar": 8.604070613281628,
"formula_full": "Ti1 Zn1 Rh2",
"formula_reduced": "TiZnRh2",
"formula_anonymous": "ABC2",
"energy": -26.974338,
"energy_per_atom": -6.7435845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.974338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.610000Z",
"spacegroup": 225
},
{
"id": "mp-559554",
"created_at": "2022-09-04T14:39:47.415427Z",
"structure_string": "Li4 Te2 O6\n1.0\n4.823859 2.592577 0.000000\n-4.823859 2.592577 0.000000\n0.000000 1.079465 13.639218\nLi Te O\n4 2 6\ndirect\n0.953360 0.639048 0.067959 Li\n0.639048 0.953360 0.067959 Li\n0.360952 0.046640 0.932041 Li\n0.046640 0.360952 0.932041 Li\n0.270010 0.270010 0.160520 Te\n0.729990 0.729990 0.839480 Te\n0.368550 0.368550 0.863490 O\n0.631450 0.631450 0.136510 O\n0.327828 0.029060 0.080844 O\n0.970940 0.672172 0.919156 O\n0.029060 0.327828 0.080844 O\n0.672172 0.970940 0.919156 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Te",
"O"
],
"chemical_system": "Li-O-Te",
"density": 1.8445787116809353,
"density_atomic": 0.03517511375377747,
"volume": 341.1502826685618,
"volume_molar": 17.120458521198895,
"formula_full": "Li4 Te2 O6",
"formula_reduced": "Li2TeO3",
"formula_anonymous": "AB2C3",
"energy": -67.83378179,
"energy_per_atom": -5.652815149166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.71178179,
"band_gap": 3.9576,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.26e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.710000Z",
"spacegroup": 12
},
{
"id": "mp-1196231",
"created_at": "2022-09-04T14:39:47.419130Z",
"structure_string": "K4 Te4 I4 O36\n1.0\n7.035861 0.000000 0.000000\n0.000000 8.971768 0.000000\n0.000000 0.000000 12.739308\nK Te I O\n4 4 4 36\ndirect\n0.721639 0.297105 0.920037 K\n0.221639 0.702895 0.079963 K\n0.221639 0.202895 0.420037 K\n0.721639 0.797105 0.579963 K\n0.787223 0.286728 0.582400 Te\n0.287223 0.713272 0.417600 Te\n0.287223 0.213272 0.082400 Te\n0.787223 0.786728 0.917600 Te\n0.217700 0.345894 0.752693 I\n0.717700 0.654106 0.247307 I\n0.717700 0.154106 0.252693 I\n0.217700 0.845894 0.747307 I\n0.710816 0.102220 0.513569 O\n0.210816 0.897780 0.486431 O\n0.210816 0.397780 0.013569 O\n0.710816 0.602220 0.986431 O\n0.805738 0.480596 0.654840 O\n0.305738 0.519404 0.345160 O\n0.305738 0.019404 0.154840 O\n0.805738 0.980596 0.845160 O\n0.636688 0.225098 0.702855 O\n0.136688 0.774902 0.297145 O\n0.136688 0.274902 0.202855 O\n0.636688 0.725098 0.797145 O\n0.892387 0.385605 0.460862 O\n0.392387 0.614395 0.539138 O\n0.392387 0.114395 0.960862 O\n0.892387 0.885605 0.039138 O\n0.516406 0.318239 0.548174 O\n0.016406 0.681761 0.451826 O\n0.016406 0.181761 0.048174 O\n0.516406 0.818239 0.951826 O\n0.038804 0.226853 0.618724 O\n0.538804 0.773147 0.381276 O\n0.538804 0.273147 0.118724 O\n0.038804 0.726853 0.881276 O\n0.203454 0.160124 0.815127 O\n0.703454 0.839876 0.184873 O\n0.703454 0.339876 0.315127 O\n0.203454 0.660124 0.684873 O\n0.358973 0.434505 0.860600 O\n0.858973 0.565495 0.139400 O\n0.858973 0.065495 0.360600 O\n0.358973 0.934505 0.639400 O\n0.984073 0.423705 0.791645 O\n0.484073 0.576295 0.208355 O\n0.484073 0.076295 0.291645 O\n0.984073 0.923705 0.708355 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Te",
"I",
"O"
],
"chemical_system": "I-K-O-Te",
"density": 3.6144537219434745,
"density_atomic": 0.05968979866100647,
"volume": 804.1575122845395,
"volume_molar": 10.089061942060262,
"formula_full": "K4 Te4 I4 O36",
"formula_reduced": "KTeIO9",
"formula_anonymous": "ABCD9",
"energy": -229.52165018,
"energy_per_atom": -4.781701045416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.78965018,
"band_gap": 0.1182999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.993604,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.958000Z",
"spacegroup": 33
},
{
"id": "mp-1214471",
"created_at": "2022-09-04T14:39:47.420167Z",
"structure_string": "Ba4 Fe4 O16\n1.0\n0.000000 -5.615494 0.000000\n-9.197378 0.000000 0.000000\n0.000000 0.000000 -7.423181\nBa Fe O\n4 4 16\ndirect\n0.750000 0.815685 0.342674 Ba\n0.250000 0.184315 0.657326 Ba\n0.250000 0.684315 0.842674 Ba\n0.750000 0.315685 0.157326 Ba\n0.750000 0.937933 0.810471 Fe\n0.250000 0.062067 0.189529 Fe\n0.250000 0.562067 0.310471 Fe\n0.750000 0.437933 0.689529 Fe\n0.750000 0.602376 0.603482 O\n0.250000 0.397624 0.396518 O\n0.250000 0.897624 0.103482 O\n0.750000 0.102376 0.896518 O\n0.750000 0.805581 0.961705 O\n0.250000 0.194419 0.038295 O\n0.250000 0.694419 0.461705 O\n0.750000 0.305581 0.538295 O\n0.989161 0.917219 0.678609 O\n0.010839 0.082781 0.321391 O\n0.010839 0.582781 0.178609 O\n0.489161 0.082781 0.321391 O\n0.989161 0.417219 0.821391 O\n0.510839 0.917219 0.678609 O\n0.510839 0.417219 0.821391 O\n0.489161 0.582781 0.178609 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O",
"density": 4.455399632723352,
"density_atomic": 0.06259925840282342,
"volume": 383.39112335103204,
"volume_molar": 9.620147128976825,
"formula_full": "Ba4 Fe4 O16",
"formula_reduced": "BaFeO4",
"formula_anonymous": "ABC4",
"energy": -162.29661213999998,
"energy_per_atom": -6.762358839166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.28061214,
"band_gap": 1.4123,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0009063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.168000Z",
"spacegroup": 62
},
{
"id": "mp-567369",
"created_at": "2022-09-04T14:39:47.427009Z",
"structure_string": "Nd4 Mg3 Co2\n1.0\n3.850357 0.000000 0.000000\n0.000000 7.626434 0.000000\n0.000000 2.815091 7.820211\nNd Mg Co\n4 3 2\ndirect\n0.500000 0.601964 0.182112 Nd\n0.500000 0.903248 0.725202 Nd\n0.500000 0.096752 0.274798 Nd\n0.500000 0.398036 0.817888 Nd\n0.000000 0.706269 0.501636 Mg\n0.000000 0.293731 0.498364 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.351996 0.105514 Co\n0.000000 0.648004 0.894486 Co\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"Co"
],
"chemical_system": "Co-Mg-Nd",
"density": 5.551720476081409,
"density_atomic": 0.03919236974036704,
"volume": 229.6365353669914,
"volume_molar": 15.365594884652674,
"formula_full": "Nd4 Mg3 Co2",
"formula_reduced": "Nd4Mg3Co2",
"formula_anonymous": "A2B3C4",
"energy": -39.04887996,
"energy_per_atom": -4.33876444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.04887996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4230701,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.877000Z",
"spacegroup": 10
},
{
"id": "mp-1222512",
"created_at": "2022-09-04T14:39:47.439641Z",
"structure_string": "Li4 Zr3 O8\n1.0\n3.073317 -4.519208 0.000000\n3.073317 4.519208 0.000000\n0.000000 0.000000 6.216060\nLi Zr O\n4 3 8\ndirect\n0.500000 0.000000 0.755434 Li\n0.000000 0.500000 0.244566 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.722706 Zr\n0.500000 0.000000 0.277294 Zr\n0.736318 0.780895 0.232251 O\n0.219105 0.263682 0.767749 O\n0.767319 0.232681 0.500000 O\n0.241009 0.758991 0.000000 O\n0.758991 0.241009 0.000000 O\n0.232681 0.767319 0.500000 O\n0.780895 0.736318 0.767749 O\n0.263682 0.219105 0.232251 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Zr",
"O"
],
"chemical_system": "Li-O-Zr",
"density": 4.129788492553236,
"density_atomic": 0.08687131123604337,
"volume": 172.66920214019308,
"volume_molar": 6.932254934700906,
"formula_full": "Li4 Zr3 O8",
"formula_reduced": "Li4Zr3O8",
"formula_anonymous": "A3B4C8",
"energy": -119.77768173,
"energy_per_atom": -7.985178782,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.28168173,
"band_gap": 3.1482,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.99e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.308000Z",
"spacegroup": 21
},
{
"id": "mp-962067",
"created_at": "2022-09-04T14:39:47.475532Z",
"structure_string": "Ba1 Na1 Sn1\n1.0\n0.000000 3.850155 3.850155\n3.850155 0.000000 3.850155\n3.850155 3.850155 0.000000\nBa Na Sn\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ba",
"Na",
"Sn"
],
"chemical_system": "Ba-Na-Sn",
"density": 4.0591054254568695,
"density_atomic": 0.02628189148658209,
"volume": 114.14703547998495,
"volume_molar": 22.91365049990612,
"formula_full": "Ba1 Na1 Sn1",
"formula_reduced": "BaNaSn",
"formula_anonymous": "ABC",
"energy": -7.800703289999999,
"energy_per_atom": -2.6002344299999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.800703289999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0299186,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.813000Z",
"spacegroup": 216
},
{
"id": "mp-764257",
"created_at": "2022-09-04T14:39:47.527075Z",
"structure_string": "W7 O6 F30\n1.0\n9.941425 -4.661630 0.000000\n9.941425 4.661630 0.000000\n7.755542 0.000000 7.772663\nW O F\n7 6 30\ndirect\n0.000000 0.000000 0.000000 W\n0.232762 0.605226 0.920577 W\n0.394774 0.079423 0.767238 W\n0.079423 0.767238 0.394774 W\n0.920577 0.232762 0.605226 W\n0.605226 0.920577 0.232762 W\n0.767238 0.394774 0.079423 W\n0.230980 0.977395 0.908892 O\n0.908892 0.230980 0.977395 O\n0.977395 0.908892 0.230980 O\n0.022605 0.091108 0.769020 O\n0.091108 0.769020 0.022605 O\n0.769020 0.022605 0.091108 O\n0.519278 0.909749 0.910012 F\n0.636291 0.540571 0.945439 F\n0.540571 0.945439 0.636291 F\n0.910012 0.519278 0.909749 F\n0.099934 0.747551 0.788592 F\n0.252449 0.211408 0.900066 F\n0.909749 0.910012 0.519278 F\n0.945439 0.636291 0.540571 F\n0.378773 0.460482 0.801249 F\n0.377182 0.729141 0.750880 F\n0.270859 0.249120 0.622818 F\n0.198751 0.621227 0.539518 F\n0.539518 0.198751 0.621227 F\n0.211408 0.900066 0.252449 F\n0.249120 0.622818 0.270859 F\n0.750880 0.377182 0.729141 F\n0.788592 0.099934 0.747551 F\n0.460482 0.801249 0.378773 F\n0.801249 0.378773 0.460482 F\n0.729141 0.750880 0.377182 F\n0.622818 0.270859 0.249120 F\n0.621227 0.539518 0.198751 F\n0.054561 0.363709 0.459429 F\n0.090251 0.089988 0.480722 F\n0.747551 0.788592 0.099934 F\n0.900066 0.252449 0.211408 F\n0.089988 0.480722 0.090251 F\n0.459429 0.054561 0.363709 F\n0.363709 0.459429 0.054561 F\n0.480722 0.090251 0.089988 F\n",
"nsites": 43,
"nelements": 3,
"elements": [
"W",
"O",
"F"
],
"chemical_system": "F-O-W",
"density": 4.5011856611052385,
"density_atomic": 0.05968733399923655,
"volume": 720.4208517765261,
"volume_molar": 10.08947854845892,
"formula_full": "W7 O6 F30",
"formula_reduced": "W7(OF5)6",
"formula_anonymous": "A6B7C30",
"energy": -293.41086692,
"energy_per_atom": -6.823508533023255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.36286692,
"band_gap": 3.4979,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.994000Z",
"spacegroup": 148
},
{
"id": "mp-1078049",
"created_at": "2022-09-04T14:39:47.528408Z",
"structure_string": "Zn1 Ga2 S4\n1.0\n5.242565 0.000000 0.000000\n0.000000 5.242565 0.000000\n0.000000 0.000000 5.455545\nZn Ga S\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.737829 0.737829 0.245159 S\n0.262171 0.262171 0.245159 S\n0.262171 0.737829 0.754841 S\n0.737829 0.262171 0.754841 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Zn",
"Ga",
"S"
],
"chemical_system": "Ga-S-Zn",
"density": 3.6890751023928043,
"density_atomic": 0.04668445036683671,
"volume": 149.94285988151205,
"volume_molar": 12.899671545191753,
"formula_full": "Zn1 Ga2 S4",
"formula_reduced": "Zn(GaS2)2",
"formula_anonymous": "AB2C4",
"energy": -30.93426455,
"energy_per_atom": -4.41918065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.92226455,
"band_gap": 1.9330000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007678,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.895000Z",
"spacegroup": 111
},
{
"id": "mp-1225873",
"created_at": "2022-09-04T14:39:47.537532Z",
"structure_string": "Gd4 B8 H4 O20\n1.0\n0.000000 -6.513103 0.000000\n-5.912222 0.000000 0.325029\n-1.468371 0.000000 -11.114632\nGd B H O\n4 8 4 20\ndirect\n0.349925 0.762527 0.581478 Gd\n0.150075 0.262527 0.081478 Gd\n0.637800 0.298738 0.424483 Gd\n0.862200 0.798738 0.924483 Gd\n0.372175 0.810566 0.886685 B\n0.127825 0.310566 0.386685 B\n0.659910 0.174006 0.112105 B\n0.840090 0.674006 0.612105 B\n0.430597 0.994300 0.272429 B\n0.069403 0.494300 0.772429 B\n0.621047 0.099344 0.716746 B\n0.878953 0.599344 0.216746 B\n0.540874 0.441878 0.990504 H\n0.959126 0.941878 0.490504 H\n0.272783 0.863264 0.055476 H\n0.227217 0.363264 0.555476 H\n0.300554 0.939851 0.186061 O\n0.199446 0.439851 0.686061 O\n0.715398 0.108340 0.814555 O\n0.784602 0.608340 0.314555 O\n0.421010 0.965680 0.394624 O\n0.078990 0.465680 0.894624 O\n0.571680 0.092676 0.606221 O\n0.928320 0.592676 0.106221 O\n0.510661 0.304833 0.048986 O\n0.989339 0.804833 0.548986 O\n0.537363 0.695777 0.937600 O\n0.962637 0.195777 0.437600 O\n0.337632 0.859627 0.769288 O\n0.162368 0.359627 0.269288 O\n0.613928 0.128104 0.235025 O\n0.886072 0.628104 0.735025 O\n0.275344 0.397907 0.469068 O\n0.224656 0.897907 0.969068 O\n0.666527 0.592583 0.565667 O\n0.833473 0.092583 0.065667 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Gd",
"B",
"H",
"O"
],
"chemical_system": "B-Gd-H-O",
"density": 4.004056647538824,
"density_atomic": 0.08350757660815498,
"volume": 431.0986076020843,
"volume_molar": 7.2114902678326605,
"formula_full": "Gd4 B8 H4 O20",
"formula_reduced": "GdB2HO5",
"formula_anonymous": "ABC2D5",
"energy": -322.93460662,
"energy_per_atom": -8.970405739444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.19460661999994,
"band_gap": 2.8111,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0006319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.554000Z",
"spacegroup": 7
},
{
"id": "mp-4875",
"created_at": "2022-09-04T14:39:47.547070Z",
"structure_string": "Gd2 Ta2 O8\n1.0\n5.582900 0.000000 0.000000\n0.000000 5.206502 0.000000\n0.000000 0.633773 5.357406\nGd Ta O\n2 2 8\ndirect\n0.767378 0.000000 0.750000 Gd\n0.232622 0.000000 0.250000 Gd\n0.689312 0.500000 0.250000 Ta\n0.310688 0.500000 0.750000 Ta\n0.564703 0.272035 0.004350 O\n0.564703 0.727965 0.495650 O\n0.435297 0.727965 0.995650 O\n0.435297 0.272035 0.504350 O\n0.089942 0.748041 0.604977 O\n0.089942 0.251959 0.895023 O\n0.910058 0.251959 0.395023 O\n0.910058 0.748041 0.104977 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Gd",
"Ta",
"O"
],
"chemical_system": "Gd-O-Ta",
"density": 8.577403297590578,
"density_atomic": 0.07705854381739337,
"volume": 155.72575610092704,
"volume_molar": 7.815020193310095,
"formula_full": "Gd2 Ta2 O8",
"formula_reduced": "GdTaO4",
"formula_anonymous": "ABC4",
"energy": -135.78582826000002,
"energy_per_atom": -11.315485688333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.28982826,
"band_gap": 3.3217000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.999954,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.350000Z",
"spacegroup": 13
}
]
}