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=12118",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=12116",
"results": [
{
"id": "mp-1520675",
"created_at": "2022-09-04T14:44:55.478499Z",
"structure_string": "Ba2 Sr2 Sm2 W2 O12\n1.0\n6.025703 0.009547 -0.034129\n0.002287 6.053710 0.013244\n-0.060430 0.007210 8.484443\nBa Sr Sm W O\n2 2 2 2 12\ndirect\n0.993116 0.025337 0.250599 Ba\n0.006884 0.974663 0.749401 Ba\n0.506583 0.535397 0.247615 Sr\n0.493417 0.464603 0.752385 Sr\n0.000000 0.500000 -0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.000000 -0.000000 W\n0.000000 0.500000 0.500000 W\n0.236674 0.201796 0.976390 O\n0.266259 0.698425 0.537818 O\n0.763326 0.798204 0.023610 O\n0.733741 0.301575 0.462182 O\n0.303132 0.727597 0.960104 O\n0.207024 0.238447 0.539175 O\n0.696868 0.272403 0.039896 O\n0.792976 0.761553 0.460825 O\n0.440568 0.974712 0.230441 O\n0.075797 0.501686 0.270290 O\n0.559432 0.025288 0.769559 O\n0.924203 0.498314 0.729710 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Sm",
"W",
"O"
],
"chemical_system": "Ba-O-Sm-Sr-W",
"density": 7.0304219578758405,
"density_atomic": 0.06462431071907962,
"volume": 309.48105716654425,
"volume_molar": 9.318692444052681,
"formula_full": "Ba2 Sr2 Sm2 W2 O12",
"formula_reduced": "BaSrSmWO6",
"formula_anonymous": "ABCDE6",
"energy": -163.74129208,
"energy_per_atom": -8.187064604,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.62129208,
"band_gap": 2.0034,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.938000Z",
"spacegroup": 2
},
{
"id": "mp-1516589",
"created_at": "2022-09-04T14:44:56.640322Z",
"structure_string": "K1 La1 In1 Sb1 O6\n1.0\n0.000000 -4.111320 -4.111320\n4.111320 -0.000000 -4.111320\n4.111320 -4.111320 -0.000000\nK La In Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 La\n-0.000000 0.000000 -0.000000 In\n0.500000 0.500000 0.500000 Sb\n0.741165 0.258835 0.258835 O\n0.258835 0.741165 0.741165 O\n0.741165 0.258835 0.741165 O\n0.258835 0.741165 0.258835 O\n0.741165 0.741165 0.258835 O\n0.258835 0.258835 0.741165 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"In",
"Sb",
"O"
],
"chemical_system": "In-K-La-O-Sb",
"density": 6.100107681901296,
"density_atomic": 0.0719492318370407,
"volume": 138.98689040418395,
"volume_molar": 8.36998617808689,
"formula_full": "K1 La1 In1 Sb1 O6",
"formula_reduced": "KLaInSbO6",
"formula_anonymous": "ABCDE6",
"energy": -66.27095801,
"energy_per_atom": -6.627095801,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.14895801,
"band_gap": 1.1483999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.234000Z",
"spacegroup": 216
},
{
"id": "mp-1516992",
"created_at": "2022-09-04T14:44:51.447924Z",
"structure_string": "Sm1 Eu1 Hf1 Ti1 O6\n1.0\n0.000000 -4.022952 -4.022952\n4.022952 0.000000 -4.022952\n4.022952 -4.022952 0.000000\nSm Eu Hf Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sm\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.745482 0.254518 0.254518 O\n0.254518 0.745482 0.745482 O\n0.745482 0.254518 0.745482 O\n0.254518 0.745482 0.254518 O\n0.745482 0.745482 0.254518 O\n0.254518 0.254518 0.745482 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sm",
"Eu",
"Hf",
"Ti",
"O"
],
"chemical_system": "Eu-Hf-O-Sm-Ti",
"density": 7.966000758542074,
"density_atomic": 0.07679544334209204,
"volume": 130.21605924526176,
"volume_molar": 7.841794379874657,
"formula_full": "Sm1 Eu1 Hf1 Ti1 O6",
"formula_reduced": "SmEuHfTiO6",
"formula_anonymous": "ABCDE6",
"energy": -97.80219381,
"energy_per_atom": -9.780219381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.68019381,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7281441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.230000Z",
"spacegroup": 216
},
{
"id": "mp-1518107",
"created_at": "2022-09-04T14:44:54.954124Z",
"structure_string": "K4 Ba4 Ce4 W4 O24\n1.0\n8.532365 0.000000 0.000000\n0.000000 8.567029 0.000000\n0.000000 0.000000 8.555171\nK Ba Ce W O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.500000 -0.000000 0.000000 K\n-0.000000 -0.000000 0.500000 K\n0.500000 -0.000000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.750000 0.250000 Ce\n0.750000 0.250000 0.250000 Ce\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\n0.021068 0.238931 0.254974 O\n0.978932 0.761069 0.254974 O\n0.978932 0.238931 0.745026 O\n0.021068 0.761069 0.745026 O\n0.260008 0.010184 0.246806 O\n0.260008 0.989816 0.753194 O\n0.739992 0.989816 0.246806 O\n0.739992 0.010184 0.753194 O\n0.230124 0.253057 0.010554 O\n0.769876 0.253057 0.989446 O\n0.230124 0.746943 0.989446 O\n0.769876 0.746943 0.010554 O\n0.478932 0.261069 0.245026 O\n0.521068 0.738931 0.245026 O\n0.521068 0.261069 0.754974 O\n0.478932 0.738931 0.754974 O\n0.239992 0.489816 0.253194 O\n0.239992 0.510184 0.746806 O\n0.760008 0.510184 0.253194 O\n0.760008 0.489816 0.746806 O\n0.269876 0.246943 0.489446 O\n0.730124 0.246943 0.510554 O\n0.269876 0.753057 0.510554 O\n0.730124 0.753057 0.489446 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Ba",
"Ce",
"W",
"O"
],
"chemical_system": "Ba-Ce-K-O-W",
"density": 6.3343510363353275,
"density_atomic": 0.06396341375146283,
"volume": 625.357491947265,
"volume_molar": 9.414977104567491,
"formula_full": "K4 Ba4 Ce4 W4 O24",
"formula_reduced": "KBaCeWO6",
"formula_anonymous": "ABCDE6",
"energy": -323.67150348,
"energy_per_atom": -8.091787587,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.43150348,
"band_gap": 0.5378000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.808000Z",
"spacegroup": 48
},
{
"id": "mp-1522633",
"created_at": "2022-09-04T14:44:50.700557Z",
"structure_string": "Ba4 Ce4 Eu4 Sb4 O24\n1.0\n8.666932 0.000000 0.000000\n0.000000 8.620837 0.000000\n0.000000 0.000000 8.657066\nBa Ce Eu Sb O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.754775 0.747183 0.748470 Ce\n0.245225 0.252817 0.748470 Ce\n0.245225 0.747183 0.251530 Ce\n0.754775 0.252817 0.251530 Ce\n0.000000 0.500000 0.500000 Eu\n0.500000 0.500000 -0.000000 Eu\n-0.000000 0.500000 0.000000 Eu\n-0.000000 0.000000 0.500000 Eu\n0.247118 0.251164 0.251335 Sb\n0.752882 0.748836 0.251335 Sb\n0.752882 0.251164 0.748665 Sb\n0.247118 0.748836 0.748665 Sb\n0.013951 0.207212 0.288942 O\n0.986049 0.792788 0.288942 O\n0.986049 0.207212 0.711058 O\n0.013951 0.792788 0.711058 O\n0.278813 0.014586 0.214515 O\n0.278813 0.985414 0.785485 O\n0.721187 0.985414 0.214515 O\n0.721187 0.014586 0.785485 O\n0.206535 0.289579 0.013180 O\n0.793465 0.289579 0.986820 O\n0.206535 0.710421 0.986820 O\n0.793465 0.710421 0.013180 O\n0.485214 0.294386 0.213070 O\n0.514786 0.705614 0.213070 O\n0.514786 0.294386 0.786930 O\n0.485214 0.705614 0.786930 O\n0.209571 0.486035 0.293461 O\n0.209571 0.513965 0.706539 O\n0.790429 0.513965 0.293461 O\n0.790429 0.486035 0.706539 O\n0.284240 0.220116 0.486744 O\n0.715760 0.220116 0.513256 O\n0.284240 0.779884 0.513256 O\n0.715760 0.779884 0.486744 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ce",
"Eu",
"Sb",
"O"
],
"chemical_system": "Ba-Ce-Eu-O-Sb",
"density": 6.645650313366817,
"density_atomic": 0.06184070613799157,
"volume": 646.8231444631932,
"volume_molar": 9.738150056957911,
"formula_full": "Ba4 Ce4 Eu4 Sb4 O24",
"formula_reduced": "BaCeEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -322.09085738,
"energy_per_atom": -8.0522714345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.60285738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.089363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.009000Z",
"spacegroup": 16
},
{
"id": "mp-41283",
"created_at": "2022-09-04T14:44:09.986676Z",
"structure_string": "Ba1 La1 Ta1 Mn1 O6\n1.0\n0.000000 4.126637 4.126637\n4.126637 0.000000 4.126637\n4.126637 4.126637 0.000000\nBa La Ta Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Mn\n0.758783 0.241217 0.758783 O\n0.758783 0.241217 0.241217 O\n0.758783 0.758783 0.241217 O\n0.241217 0.241217 0.758783 O\n0.241217 0.758783 0.758783 O\n0.241217 0.758783 0.241217 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"La",
"Ta",
"Mn",
"O"
],
"chemical_system": "Ba-La-Mn-O-Ta",
"density": 7.184819598001877,
"density_atomic": 0.07115103155700463,
"volume": 140.5461000518063,
"volume_molar": 8.463883977810209,
"formula_full": "Ba1 La1 Ta1 Mn1 O6",
"formula_reduced": "BaLaTaMnO6",
"formula_anonymous": "ABCDE6",
"energy": -89.43725780000001,
"energy_per_atom": -8.943725780000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.6472578,
"band_gap": 1.0025000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.00002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.781000Z",
"spacegroup": 216
},
{
"id": "mp-1211875",
"created_at": "2022-09-04T14:44:09.945225Z",
"structure_string": "K2 U2 Si2 H2 O12\n1.0\n7.101274 0.000000 0.000000\n0.000000 6.735102 0.000000\n0.000000 1.777195 6.523255\nK U Si H O\n2 2 2 2 12\ndirect\n0.702694 0.798630 0.577735 K\n0.202694 0.201370 0.422265 K\n0.032324 0.859055 0.018742 U\n0.532324 0.140945 0.981258 U\n0.531556 0.648313 0.092361 Si\n0.031556 0.351687 0.907639 Si\n0.590409 0.417473 0.407418 H\n0.090409 0.582527 0.592582 H\n0.020127 0.821376 0.299443 O\n0.520127 0.178624 0.700557 O\n0.353289 0.808936 0.042183 O\n0.853289 0.191064 0.957817 O\n0.705345 0.813021 0.013433 O\n0.205345 0.186979 0.986567 O\n0.038922 0.915320 0.735807 O\n0.538922 0.084680 0.264193 O\n0.028185 0.527706 0.031264 O\n0.528185 0.472294 0.968736 O\n0.536150 0.552797 0.346244 O\n0.036150 0.447203 0.653756 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"K",
"U",
"Si",
"H",
"O"
],
"chemical_system": "H-K-O-Si-U",
"density": 4.281488347282611,
"density_atomic": 0.06410400926202893,
"volume": 311.99296627842443,
"volume_molar": 9.394327795293027,
"formula_full": "K2 U2 Si2 H2 O12",
"formula_reduced": "KUSiHO6",
"formula_anonymous": "ABCDE6",
"energy": -161.62888488,
"energy_per_atom": -8.081444244,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.38488488,
"band_gap": 2.1688,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.94e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.026000Z",
"spacegroup": 4
},
{
"id": "mp-1049266",
"created_at": "2022-09-04T14:44:07.257878Z",
"structure_string": "La2 Mg2 Ta2 Cr2 O12\n1.0\n5.537816 0.000000 0.000000\n0.000000 5.340928 0.000000\n0.000000 5.264535 8.591949\nLa Mg Ta Cr O\n2 2 2 2 12\ndirect\n0.297042 0.775866 0.245049 La\n0.702958 0.775866 0.745049 La\n0.802759 0.212421 0.260458 Mg\n0.197241 0.212421 0.760458 Mg\n0.243168 0.501617 0.997507 Ta\n0.756832 0.501617 0.497507 Ta\n0.254756 0.013808 0.494640 Cr\n0.745244 0.013808 0.994640 Cr\n0.830075 0.390395 0.716287 O\n0.035113 0.157576 0.055067 O\n0.027035 0.797120 0.419094 O\n0.546748 0.239262 0.082113 O\n0.557884 0.862337 0.438747 O\n0.298288 0.549594 0.791039 O\n0.169925 0.390395 0.216287 O\n0.964887 0.157576 0.555067 O\n0.972965 0.797120 0.919094 O\n0.453252 0.239262 0.582113 O\n0.442116 0.862337 0.938747 O\n0.701712 0.549594 0.291039 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Mg",
"Ta",
"Cr",
"O"
],
"chemical_system": "Cr-La-Mg-O-Ta",
"density": 6.4317683916762665,
"density_atomic": 0.0787015091079871,
"volume": 254.1247331427636,
"volume_molar": 7.651874567915798,
"formula_full": "La2 Mg2 Ta2 Cr2 O12",
"formula_reduced": "LaMgTaCrO6",
"formula_anonymous": "ABCDE6",
"energy": -178.13951372999998,
"energy_per_atom": -8.9069756865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.89751373,
"band_gap": 2.1235,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.401000Z",
"spacegroup": 7
},
{
"id": "mp-1520047",
"created_at": "2022-09-04T14:44:08.860622Z",
"structure_string": "K1 Pr1 Dy1 Nb1 O6\n1.0\n0.000000 -4.204151 -4.204151\n4.204151 0.000000 -4.204151\n4.204151 -4.204151 0.000000\nK Pr Dy Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Nb\n0.737886 0.262114 0.262114 O\n0.262114 0.737886 0.737886 O\n0.737886 0.262114 0.737886 O\n0.262114 0.737886 0.262114 O\n0.737886 0.737886 0.262114 O\n0.262114 0.262114 0.737886 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Pr",
"Dy",
"Nb",
"O"
],
"chemical_system": "Dy-K-Nb-O-Pr",
"density": 5.937626401885532,
"density_atomic": 0.06728760738425192,
"volume": 148.61577619923537,
"volume_molar": 8.94985123428453,
"formula_full": "K1 Pr1 Dy1 Nb1 O6",
"formula_reduced": "KPrDyNbO6",
"formula_anonymous": "ABCDE6",
"energy": -82.0792042,
"energy_per_atom": -8.20792042,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.9572042,
"band_gap": 2.4221,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.155000Z",
"spacegroup": 216
},
{
"id": "mp-1523129",
"created_at": "2022-09-04T14:44:10.015879Z",
"structure_string": "Na1 Eu1 Dy1 Fe1 O6\n1.0\n0.000000 -4.023088 -4.023088\n4.023088 -0.000000 -4.023088\n4.023088 -4.023088 -0.000000\nNa Eu Dy Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Fe\n0.730103 0.269897 0.269897 O\n0.269897 0.730103 0.730103 O\n0.730103 0.269897 0.730103 O\n0.269897 0.730103 0.269897 O\n0.730103 0.730103 0.269897 O\n0.269897 0.269897 0.730103 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Eu",
"Dy",
"Fe",
"O"
],
"chemical_system": "Dy-Eu-Fe-Na-O",
"density": 6.238948962409757,
"density_atomic": 0.07678765542353226,
"volume": 130.22926595223808,
"volume_molar": 7.842589706358531,
"formula_full": "Na1 Eu1 Dy1 Fe1 O6",
"formula_reduced": "NaEuDyFeO6",
"formula_anonymous": "ABCDE6",
"energy": -77.52565412,
"energy_per_atom": -7.752565412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.14765412,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0033901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.416000Z",
"spacegroup": 216
},
{
"id": "mp-1519641",
"created_at": "2022-09-04T14:44:09.451961Z",
"structure_string": "Ba4 Ca4 Nd4 Nb4 O24\n1.0\n8.472924 0.000000 0.000000\n0.000000 8.527275 0.000000\n0.000000 0.000000 8.501134\nBa Ca Nd Nb 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 Ca\n0.500000 -0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n0.243688 0.249554 0.246360 Nd\n0.756312 0.750446 0.246360 Nd\n0.756312 0.249554 0.753640 Nd\n0.243688 0.750446 0.753640 Nd\n0.756776 0.751903 0.748628 Nb\n0.243224 0.248097 0.748628 Nb\n0.243224 0.751903 0.251372 Nb\n0.756776 0.248097 0.251372 Nb\n0.981425 0.184366 0.292501 O\n0.018575 0.815634 0.292501 O\n0.018575 0.184366 0.707499 O\n0.981425 0.815634 0.707499 O\n0.292754 0.979306 0.191396 O\n0.292754 0.020694 0.808604 O\n0.707246 0.020694 0.191396 O\n0.707246 0.979306 0.808604 O\n0.194422 0.300302 0.977947 O\n0.805578 0.300302 0.022053 O\n0.194422 0.699698 0.022053 O\n0.805578 0.699698 0.977947 O\n0.520866 0.285432 0.226349 O\n0.479134 0.714568 0.226349 O\n0.479134 0.285432 0.773651 O\n0.520866 0.714568 0.773651 O\n0.198947 0.518916 0.297128 O\n0.198947 0.481084 0.702872 O\n0.801053 0.481084 0.297128 O\n0.801053 0.518916 0.702872 O\n0.278338 0.218629 0.517245 O\n0.721662 0.218629 0.482755 O\n0.278338 0.781371 0.482755 O\n0.721662 0.781371 0.517245 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Nd",
"Nb",
"O"
],
"chemical_system": "Ba-Ca-Nb-Nd-O",
"density": 5.521114329339462,
"density_atomic": 0.06512377236716341,
"volume": 614.2150330985545,
"volume_molar": 9.247223465568887,
"formula_full": "Ba4 Ca4 Nd4 Nb4 O24",
"formula_reduced": "BaCaNdNbO6",
"formula_anonymous": "ABCDE6",
"energy": -327.99811371,
"energy_per_atom": -8.19995284275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.51011371,
"band_gap": 2.9859,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.107000Z",
"spacegroup": 16
},
{
"id": "mp-1521279",
"created_at": "2022-09-04T14:44:09.376960Z",
"structure_string": "K1 Ca1 Tb1 W1 O6\n1.0\n-0.000000 -4.184139 -4.184139\n4.184139 -0.000000 -4.184139\n4.184139 -4.184139 -0.000000\nK Ca Tb W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 W\n0.732785 0.267215 0.267215 O\n0.267215 0.732785 0.732785 O\n0.732785 0.267215 0.732785 O\n0.267215 0.732785 0.267215 O\n0.732785 0.732785 0.267215 O\n0.267215 0.267215 0.732785 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ca",
"Tb",
"W",
"O"
],
"chemical_system": "Ca-K-O-Tb-W",
"density": 5.870547524286878,
"density_atomic": 0.06825770676964636,
"volume": 146.50360337694377,
"volume_molar": 8.822653213831668,
"formula_full": "K1 Ca1 Tb1 W1 O6",
"formula_reduced": "KCaTbWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.08776769,
"energy_per_atom": -7.908776769000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.52776769,
"band_gap": 2.8457,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.754000Z",
"spacegroup": 216
}
]
}