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=-energy_per_atom&page=11464",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=11462",
"results": [
{
"id": "mp-1045036",
"created_at": "2022-09-04T14:43:03.002050Z",
"structure_string": "Y1 Sn1 W2 O8\n1.0\n-5.220501 0.000000 0.000000\n-0.247628 -6.161832 0.000000\n2.216146 2.882207 5.417908\nY Sn W O\n1 1 2 8\ndirect\n0.419031 0.280942 0.081318 Y\n0.997270 0.825251 0.144393 Sn\n0.213214 0.558598 0.596414 W\n0.733191 0.234691 0.615485 W\n0.697614 0.166072 0.849602 O\n0.759749 0.923268 0.390754 O\n0.619831 0.570539 0.792445 O\n0.827390 0.381214 0.398043 O\n0.232905 0.881507 0.825931 O\n0.223622 0.597496 0.313714 O\n0.352881 0.211513 0.394211 O\n0.123397 0.386510 0.793784 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Y",
"Sn",
"W",
"O"
],
"chemical_system": "O-Sn-W-Y",
"density": 6.700859707838786,
"density_atomic": 0.06885374762706785,
"volume": 174.28245249620295,
"volume_molar": 8.746278841084562,
"formula_full": "Y1 Sn1 W2 O8",
"formula_reduced": "YSn(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -105.07769338999998,
"energy_per_atom": -8.756474449166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.70569339,
"band_gap": 1.9163,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.421000Z",
"spacegroup": 1
},
{
"id": "mp-1220491",
"created_at": "2022-09-04T14:40:42.133301Z",
"structure_string": "Nb6 V2 C3 S6\n1.0\n4.961401 2.863277 0.000000\n-4.961401 2.863277 0.000000\n0.000000 1.914367 8.632520\nNb V C S\n6 2 3 6\ndirect\n0.043719 0.711006 0.868628 Nb\n0.711006 0.043719 0.868628 Nb\n0.376994 0.376994 0.867203 Nb\n0.288994 0.956281 0.131372 Nb\n0.956281 0.288994 0.131372 Nb\n0.623006 0.623006 0.132797 Nb\n0.168882 0.831118 0.500000 V\n0.831118 0.168882 0.500000 V\n0.333780 0.666220 0.000000 C\n0.000000 0.000000 0.000000 C\n0.666220 0.333780 0.000000 C\n0.228482 0.228482 0.334957 S\n0.879702 0.554603 0.336971 S\n0.554603 0.879702 0.336971 S\n0.120298 0.445397 0.663029 S\n0.771518 0.771518 0.665043 S\n0.445397 0.120298 0.663029 S\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Nb",
"V",
"C",
"S"
],
"chemical_system": "C-Nb-S-V",
"density": 6.010370668994319,
"density_atomic": 0.06931283108148292,
"volume": 245.26483386625927,
"volume_molar": 8.688349135415459,
"formula_full": "Nb6 V2 C3 S6",
"formula_reduced": "Nb6V2(CS2)3",
"formula_anonymous": "A2B3C6D6",
"energy": -148.86342299,
"energy_per_atom": -8.756671940588236,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.84542299,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0087713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.267000Z",
"spacegroup": 12
},
{
"id": "mp-1002117",
"created_at": "2022-09-04T14:43:53.488602Z",
"structure_string": "Tc1 N1\n1.0\n2.681072 0.000000 0.000000\n0.000000 2.681072 0.000000\n0.000000 0.000000 2.681072\nTc N\n1 1\ndirect\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Tc",
"N"
],
"chemical_system": "N-Tc",
"density": 9.650896724670822,
"density_atomic": 0.10377782499846057,
"volume": 19.271939839071283,
"volume_molar": 5.802916721456951,
"formula_full": "Tc1 N1",
"formula_reduced": "TcN",
"formula_anonymous": "AB",
"energy": -17.51340117,
"energy_per_atom": -8.756700585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.15240117,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.063000Z",
"spacegroup": 221
},
{
"id": "mp-1209937",
"created_at": "2022-09-04T14:40:10.410287Z",
"structure_string": "Nd4 Lu4 O12\n1.0\n5.731661 0.000000 0.000000\n0.000000 5.979581 0.000000\n0.000000 0.000000 8.327143\nNd Lu O\n4 4 12\ndirect\n0.014473 0.445450 0.250000 Nd\n0.985527 0.554550 0.750000 Nd\n0.514473 0.054550 0.750000 Nd\n0.485527 0.945450 0.250000 Nd\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.500000 0.500000 0.500000 Lu\n0.311219 0.191077 0.064999 O\n0.688781 0.808923 0.935001 O\n0.811219 0.308923 0.935001 O\n0.688781 0.808923 0.564999 O\n0.188781 0.691077 0.064999 O\n0.311219 0.191077 0.435001 O\n0.188781 0.691077 0.435001 O\n0.811219 0.308923 0.564999 O\n0.623970 0.554097 0.250000 O\n0.376030 0.445903 0.750000 O\n0.123970 0.945903 0.750000 O\n0.876030 0.054097 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nd",
"Lu",
"O"
],
"chemical_system": "Lu-Nd-O",
"density": 8.54619906883572,
"density_atomic": 0.07007816536998096,
"volume": 285.39559924848294,
"volume_molar": 8.593462354794573,
"formula_full": "Nd4 Lu4 O12",
"formula_reduced": "NdLuO3",
"formula_anonymous": "ABC3",
"energy": -175.1347262,
"energy_per_atom": -8.756736309999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.89072619999996,
"band_gap": 4.8869,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.997000Z",
"spacegroup": 62
},
{
"id": "mp-556156",
"created_at": "2022-09-04T14:45:15.883304Z",
"structure_string": "Li4 U4 B4 O20\n1.0\n10.692183 0.000000 0.000000\n0.000000 5.900779 0.000000\n0.000000 1.772343 6.641459\nLi U B O\n4 4 4 20\ndirect\n0.270969 0.448315 0.124052 Li\n0.770969 0.551685 0.375948 Li\n0.229031 0.448315 0.624052 Li\n0.729031 0.551685 0.875948 Li\n0.934233 0.099413 0.728884 U\n0.065767 0.900587 0.271116 U\n0.565767 0.099413 0.228884 U\n0.434233 0.900587 0.771116 U\n0.352426 0.784302 0.298464 B\n0.647574 0.215698 0.701536 B\n0.852426 0.215698 0.201536 B\n0.147574 0.784302 0.798464 B\n0.910474 0.138557 0.387390 O\n0.175547 0.149389 0.213374 O\n0.256418 0.654776 0.827719 O\n0.085252 0.850209 0.951733 O\n0.410474 0.861443 0.112610 O\n0.743582 0.345224 0.172281 O\n0.949906 0.663344 0.320564 O\n0.414748 0.850209 0.451733 O\n0.914748 0.149791 0.048267 O\n0.089526 0.861443 0.612610 O\n0.589526 0.138557 0.887390 O\n0.324453 0.149389 0.713374 O\n0.585252 0.149791 0.548267 O\n0.756418 0.345224 0.672281 O\n0.243582 0.654776 0.327719 O\n0.675547 0.850611 0.286626 O\n0.449906 0.336656 0.179436 O\n0.550094 0.663344 0.820564 O\n0.050094 0.336656 0.679436 O\n0.824453 0.850611 0.786626 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"U",
"B",
"O"
],
"chemical_system": "B-Li-O-U",
"density": 5.322577352909745,
"density_atomic": 0.07636788265502663,
"volume": 419.024318698899,
"volume_molar": 7.885698215837093,
"formula_full": "Li4 U4 B4 O20",
"formula_reduced": "LiUBO5",
"formula_anonymous": "ABCD5",
"energy": -280.21675959,
"energy_per_atom": -8.7567737371875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.47675959,
"band_gap": 1.9059,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014894,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.654000Z",
"spacegroup": 14
},
{
"id": "mp-776083",
"created_at": "2022-09-04T14:41:09.855879Z",
"structure_string": "Hf2 Sn2 O6\n1.0\n6.940684 -2.725063 0.000000\n6.940684 2.725063 0.000000\n5.870765 0.000000 4.597084\nHf Sn O\n2 2 6\ndirect\n0.333048 0.333048 0.333048 Hf\n0.666952 0.666952 0.666952 Hf\n0.108981 0.108981 0.108981 Sn\n0.891019 0.891019 0.891019 Sn\n0.055529 0.403262 0.705707 O\n0.403262 0.705707 0.055529 O\n0.294293 0.944471 0.596738 O\n0.705707 0.055529 0.403262 O\n0.596738 0.294293 0.944471 O\n0.944471 0.596738 0.294293 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Hf",
"Sn",
"O"
],
"chemical_system": "Hf-O-Sn",
"density": 6.592594463634103,
"density_atomic": 0.05750541550813601,
"volume": 173.89666541206324,
"volume_molar": 10.472301968060684,
"formula_full": "Hf2 Sn2 O6",
"formula_reduced": "HfSnO3",
"formula_anonymous": "ABC3",
"energy": -87.57209739000001,
"energy_per_atom": -8.757209739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.45009739,
"band_gap": 2.3676000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.117000Z",
"spacegroup": 148
},
{
"id": "mp-677222",
"created_at": "2022-09-04T14:42:39.354686Z",
"structure_string": "Ba3 La3 Ti4 Nb1 O18\n1.0\n13.889677 -2.842058 0.000000\n13.889677 2.842058 0.000000\n13.308144 0.000000 4.888119\nBa La Ti Nb O\n3 3 4 1 18\ndirect\n0.138103 0.138103 0.138103 Ba\n0.312230 0.312230 0.312230 Ba\n0.583986 0.583986 0.583986 Ba\n0.409644 0.409644 0.409644 La\n0.684851 0.684851 0.684851 La\n0.860779 0.860779 0.860779 La\n0.052336 0.052336 0.052336 Ti\n0.221870 0.221870 0.221870 Ti\n0.498028 0.498028 0.498028 Ti\n0.775312 0.775312 0.775312 Ti\n0.948917 0.948917 0.948917 Nb\n0.078212 0.078212 0.585745 O\n0.585745 0.078212 0.078212 O\n0.078212 0.585745 0.078212 O\n0.201922 0.201922 0.693942 O\n0.693942 0.201922 0.201922 O\n0.201922 0.693942 0.201922 O\n0.642232 0.137003 0.642232 O\n0.642232 0.642232 0.137003 O\n0.137003 0.642232 0.642232 O\n0.861746 0.360006 0.360006 O\n0.360006 0.360006 0.861746 O\n0.360006 0.861746 0.360006 O\n0.804181 0.308683 0.804181 O\n0.804181 0.804181 0.308683 O\n0.308683 0.804181 0.804181 O\n0.914808 0.424100 0.914808 O\n0.424100 0.914808 0.914808 O\n0.914808 0.914808 0.424100 O\n",
"nsites": 29,
"nelements": 5,
"elements": [
"Ba",
"La",
"Ti",
"Nb",
"O"
],
"chemical_system": "Ba-La-Nb-O-Ti",
"density": 6.028500338308067,
"density_atomic": 0.07514518343878812,
"volume": 385.91961151605767,
"volume_molar": 8.014007664117987,
"formula_full": "Ba3 La3 Ti4 Nb1 O18",
"formula_reduced": "Ba3La3Ti4NbO18",
"formula_anonymous": "AB3C3D4E18",
"energy": -253.96298215000004,
"energy_per_atom": -8.757344212068967,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.59698215,
"band_gap": 2.4083,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.445000Z",
"spacegroup": 160
},
{
"id": "mp-1517099",
"created_at": "2022-09-04T14:43:52.052328Z",
"structure_string": "Na1 Tb1 Eu1 W1 O6\n1.0\n-0.000000 -4.172540 -4.172540\n4.172540 0.000000 -4.172540\n4.172540 -4.172540 -0.000000\nNa Tb Eu W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n-0.000000 -0.000000 0.000000 Tb\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 W\n0.733372 0.266628 0.266628 O\n0.266628 0.733372 0.733372 O\n0.733372 0.266628 0.733372 O\n0.266628 0.733372 0.266628 O\n0.733372 0.733372 0.266628 O\n0.266628 0.266628 0.733372 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Tb",
"Eu",
"W",
"O"
],
"chemical_system": "Eu-Na-O-Tb-W",
"density": 7.014305565682503,
"density_atomic": 0.06882852744924169,
"volume": 145.2885942878061,
"volume_molar": 8.749483656237002,
"formula_full": "Na1 Tb1 Eu1 W1 O6",
"formula_reduced": "NaTbEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -87.57456696,
"energy_per_atom": -8.757456696,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.01456696,
"band_gap": 0.2999999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.302000Z",
"spacegroup": 216
},
{
"id": "mp-558883",
"created_at": "2022-09-04T14:45:08.321549Z",
"structure_string": "Y12 Si8 Cl4 O32\n1.0\n6.245471 0.000000 0.000000\n0.000000 6.916911 0.000000\n0.000000 0.000000 17.920191\nY Si Cl O\n12 8 4 32\ndirect\n0.872415 0.985486 0.909764 Y\n0.127585 0.014514 0.409764 Y\n0.627585 0.485486 0.590236 Y\n0.884941 0.293712 0.250000 Y\n0.127585 0.014514 0.090236 Y\n0.627585 0.485486 0.909764 Y\n0.372415 0.514514 0.090236 Y\n0.372415 0.514514 0.409764 Y\n0.384941 0.206288 0.750000 Y\n0.115059 0.706288 0.750000 Y\n0.615059 0.793712 0.250000 Y\n0.872415 0.985486 0.590236 Y\n0.621277 0.023789 0.099832 Si\n0.121277 0.476211 0.900168 Si\n0.378723 0.976211 0.900168 Si\n0.621277 0.023789 0.400168 Si\n0.878723 0.523789 0.400168 Si\n0.378723 0.976211 0.599832 Si\n0.121277 0.476211 0.599832 Si\n0.878723 0.523789 0.099832 Si\n0.736420 0.457801 0.750000 Cl\n0.763580 0.957801 0.750000 Cl\n0.236420 0.042199 0.250000 Cl\n0.263580 0.542199 0.250000 Cl\n0.531574 0.167197 0.618058 O\n0.054556 0.696992 0.094940 O\n0.290203 0.487816 0.969317 O\n0.054556 0.696992 0.405060 O\n0.274851 0.465878 0.676145 O\n0.945444 0.303008 0.905060 O\n0.554556 0.803008 0.594940 O\n0.774851 0.034122 0.176145 O\n0.709797 0.512184 0.030683 O\n0.468426 0.832803 0.118058 O\n0.225149 0.965878 0.823855 O\n0.031574 0.332803 0.381942 O\n0.790203 0.012184 0.030683 O\n0.774851 0.034122 0.323855 O\n0.968426 0.667197 0.881942 O\n0.709797 0.512184 0.469317 O\n0.290203 0.487816 0.530683 O\n0.468426 0.832803 0.381942 O\n0.725149 0.534122 0.176145 O\n0.209797 0.987816 0.530683 O\n0.274851 0.465878 0.823855 O\n0.725149 0.534122 0.323855 O\n0.790203 0.012184 0.469317 O\n0.225149 0.965878 0.676145 O\n0.445444 0.196992 0.094940 O\n0.445444 0.196992 0.405060 O\n0.209797 0.987816 0.969317 O\n0.554556 0.803008 0.905060 O\n0.945444 0.303008 0.594940 O\n0.031574 0.332803 0.118058 O\n0.968426 0.667197 0.618058 O\n0.531574 0.167197 0.881942 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Y",
"Si",
"Cl",
"O"
],
"chemical_system": "Cl-O-Si-Y",
"density": 4.172786446098225,
"density_atomic": 0.07233825181401744,
"volume": 774.14090879576,
"volume_molar": 8.32497414436141,
"formula_full": "Y12 Si8 Cl4 O32",
"formula_reduced": "Y3Si2ClO8",
"formula_anonymous": "AB2C3D8",
"energy": -490.42040983,
"energy_per_atom": -8.757507318392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -465.98040983,
"band_gap": 4.5652,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.030995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.289000Z",
"spacegroup": 62
},
{
"id": "mp-1225973",
"created_at": "2022-09-04T14:40:07.589808Z",
"structure_string": "Cs1 Sm2 Ti2 Nb1 O10\n1.0\n2.729846 2.745702 0.000000\n-2.729846 2.745702 0.000000\n0.000000 0.229365 15.609126\nCs Sm Ti Nb O\n1 2 2 1 10\ndirect\n0.500130 0.500130 0.510845 Cs\n0.481870 0.481870 0.843507 Sm\n0.471122 0.471122 0.127786 Sm\n0.013688 0.013688 0.998423 Ti\n0.998727 0.998727 0.717307 Ti\n0.998614 0.998614 0.278715 Nb\n0.500581 0.996561 0.753558 O\n0.996561 0.500581 0.753558 O\n0.506427 0.012443 0.245215 O\n0.012443 0.506427 0.245215 O\n0.022033 0.022033 0.878391 O\n0.031888 0.031888 0.127529 O\n0.002148 0.002148 0.608455 O\n0.996297 0.996297 0.393560 O\n0.531321 0.060152 0.008968 O\n0.060152 0.531321 0.008968 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Cs",
"Sm",
"Ti",
"Nb",
"O"
],
"chemical_system": "Cs-Nb-O-Sm-Ti",
"density": 5.551367749187819,
"density_atomic": 0.06837854461014466,
"volume": 233.9915260148172,
"volume_molar": 8.807061914427695,
"formula_full": "Cs1 Sm2 Ti2 Nb1 O10",
"formula_reduced": "CsSm2Ti2NbO10",
"formula_anonymous": "ABC2D2E10",
"energy": -140.12038183,
"energy_per_atom": -8.757523864375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.25038183,
"band_gap": 1.4476,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.199000Z",
"spacegroup": 8
},
{
"id": "mp-1220661",
"created_at": "2022-09-04T14:42:23.039970Z",
"structure_string": "Nb13 Co13\n1.0\n-2.470411 -4.278877 0.000000\n2.470411 -4.278877 0.000000\n0.000000 2.852585 17.513462\nNb Co\n13 13\ndirect\n0.416648 0.416648 0.249944 Nb\n0.917622 0.917622 0.752865 Nb\n0.082378 0.082378 0.247135 Nb\n0.583352 0.583352 0.750056 Nb\n0.774479 0.774479 0.323438 Nb\n0.275713 0.275713 0.827140 Nb\n0.724287 0.724287 0.172860 Nb\n0.225521 0.225521 0.676562 Nb\n0.826212 0.826212 0.478635 Nb\n0.328141 0.328141 0.984423 Nb\n0.671859 0.671859 0.015577 Nb\n0.173788 0.173788 0.521365 Nb\n0.500000 0.500000 0.500000 Nb\n0.706973 0.203170 0.113313 Co\n0.197768 0.710261 0.618291 Co\n0.203170 0.203170 0.113313 Co\n0.710261 0.710261 0.618291 Co\n0.203170 0.706973 0.113313 Co\n0.710261 0.197768 0.618291 Co\n0.802232 0.289739 0.381709 Co\n0.293027 0.796830 0.886687 Co\n0.289739 0.289739 0.381709 Co\n0.796830 0.796830 0.886687 Co\n0.289739 0.802232 0.381709 Co\n0.796830 0.293027 0.886687 Co\n0.000000 0.000000 0.000000 Co\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Nb",
"Co"
],
"chemical_system": "Co-Nb",
"density": 8.852713599523911,
"density_atomic": 0.07022186070097054,
"volume": 370.2550707210276,
"volume_molar": 8.57587751148378,
"formula_full": "Nb13 Co13",
"formula_reduced": "NbCo",
"formula_anonymous": "AB",
"energy": -227.69671685,
"energy_per_atom": -8.757566032692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.69671685,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2478344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.442000Z",
"spacegroup": 166
},
{
"id": "mp-12385",
"created_at": "2022-09-04T14:45:02.782868Z",
"structure_string": "Ba2 Y1 Ta1 O6\n1.0\n-3.012732 3.012732 4.283243\n3.012732 -3.012732 4.283243\n3.012732 3.012732 -4.283243\nBa Y Ta O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Ta\n0.708989 0.761405 0.470394 O\n0.761405 0.291011 0.052416 O\n0.238595 0.708989 0.947584 O\n0.291011 0.238595 0.529606 O\n0.264498 0.264498 0.000000 O\n0.735502 0.735502 0.000000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Ta",
"O"
],
"chemical_system": "Ba-O-Ta-Y",
"density": 6.839389322384703,
"density_atomic": 0.0643052297353263,
"volume": 155.50834731730168,
"volume_molar": 9.36493156899759,
"formula_full": "Ba2 Y1 Ta1 O6",
"formula_reduced": "Ba2YTaO6",
"formula_anonymous": "ABC2D6",
"energy": -87.57613716,
"energy_per_atom": -8.757613716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.45413715999999,
"band_gap": 3.4629,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.76e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.519000Z",
"spacegroup": 87
}
]
}