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=12171",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=12169",
"results": [
{
"id": "mp-1517270",
"created_at": "2022-09-04T14:44:15.686281Z",
"structure_string": "Na1 Li1 Tb1 W1 O6\n1.0\n-0.000000 -4.177378 -4.177378\n4.177378 0.000000 -4.177378\n4.177378 -4.177378 0.000000\nNa Li Tb W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 W\n0.732269 0.267731 0.267731 O\n0.267731 0.732269 0.732269 O\n0.732269 0.267731 0.732269 O\n0.267731 0.732269 0.267731 O\n0.732269 0.732269 0.267731 O\n0.267731 0.267731 0.732269 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Li",
"Tb",
"W",
"O"
],
"chemical_system": "Li-Na-O-Tb-W",
"density": 5.338211764157264,
"density_atomic": 0.06858966452235465,
"volume": 145.7945605892388,
"volume_molar": 8.779953659107447,
"formula_full": "Na1 Li1 Tb1 W1 O6",
"formula_reduced": "NaLiTbWO6",
"formula_anonymous": "ABCDE6",
"energy": -74.72353530000001,
"energy_per_atom": -7.472353530000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.1635353,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.448000Z",
"spacegroup": 216
},
{
"id": "mp-1517903",
"created_at": "2022-09-04T14:44:11.183576Z",
"structure_string": "Na1 La1 Dy1 Mn1 O6\n1.0\n-0.000000 -4.066270 -4.066270\n4.066270 -0.000000 -4.066270\n4.066270 -4.066270 0.000000\nNa La Dy Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n-0.000000 -0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Mn\n0.732497 0.267503 0.267503 O\n0.267503 0.732497 0.732497 O\n0.732497 0.267503 0.732497 O\n0.267503 0.732497 0.267503 O\n0.732497 0.732497 0.267503 O\n0.267503 0.267503 0.732497 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"La",
"Dy",
"Mn",
"O"
],
"chemical_system": "Dy-La-Mn-Na-O",
"density": 5.869828349763057,
"density_atomic": 0.07436718921746252,
"volume": 134.4679031872278,
"volume_molar": 8.097846406955385,
"formula_full": "Na1 La1 Dy1 Mn1 O6",
"formula_reduced": "NaLaDyMnO6",
"formula_anonymous": "ABCDE6",
"energy": -76.38022992,
"energy_per_atom": -7.638022992000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.59022992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.748000Z",
"spacegroup": 216
},
{
"id": "mp-1522690",
"created_at": "2022-09-04T14:44:13.433824Z",
"structure_string": "Ba2 Sr2 Pr2 Sn2 O12\n1.0\n6.128975 -0.003384 -0.023106\n-0.004879 6.186086 -0.021538\n-0.034270 -0.031909 8.666047\nBa Sr Pr Sn O\n2 2 2 2 12\ndirect\n0.507382 0.532058 0.249949 Ba\n0.492618 0.467942 0.750051 Ba\n0.988560 0.039886 0.253406 Sr\n0.011440 0.960114 0.746594 Sr\n0.000000 0.500000 0.000000 Pr\n0.500000 0.000000 0.500000 Pr\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.226213 0.195425 0.949780 O\n0.270422 0.701362 0.539069 O\n0.773787 0.804575 0.050220 O\n0.729578 0.298638 0.460931 O\n0.302716 0.731018 0.956008 O\n0.189597 0.223231 0.549505 O\n0.697284 0.268982 0.043992 O\n0.810403 0.776769 0.450495 O\n0.402070 0.982081 0.233400 O\n0.075414 0.456584 0.265927 O\n0.597930 0.017919 0.766600 O\n0.924586 0.543416 0.734073 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Pr",
"Sn",
"O"
],
"chemical_system": "Ba-O-Pr-Sn-Sr",
"density": 5.868328066480568,
"density_atomic": 0.06087197488432497,
"volume": 328.5584218025784,
"volume_molar": 9.8931253198929,
"formula_full": "Ba2 Sr2 Pr2 Sn2 O12",
"formula_reduced": "BaSrPrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -140.35814928,
"energy_per_atom": -7.017907463999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.11414928,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.203000Z",
"spacegroup": 2
},
{
"id": "mp-1517990",
"created_at": "2022-09-04T14:44:13.055056Z",
"structure_string": "Ba4 Sr4 La4 Sb4 O24\n1.0\n8.642086 0.000000 0.000000\n0.000000 8.646089 0.000000\n0.000000 0.000000 8.656767\nBa Sr La 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 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.749242 0.747964 0.749520 La\n0.250758 0.252036 0.749520 La\n0.250758 0.747964 0.250480 La\n0.749242 0.252036 0.250480 La\n0.249653 0.253236 0.250547 Sb\n0.750347 0.746764 0.250547 Sb\n0.750347 0.253236 0.749453 Sb\n0.249653 0.746764 0.749453 Sb\n0.018846 0.224990 0.277290 O\n0.981154 0.775010 0.277290 O\n0.981154 0.224990 0.722710 O\n0.018846 0.775010 0.722710 O\n0.273573 0.021819 0.221202 O\n0.273573 0.978181 0.778798 O\n0.726427 0.978181 0.221202 O\n0.726427 0.021819 0.778798 O\n0.215167 0.286069 0.020237 O\n0.784833 0.286069 0.979763 O\n0.215167 0.713931 0.979763 O\n0.784833 0.713931 0.020237 O\n0.478547 0.289977 0.214405 O\n0.521453 0.710023 0.214405 O\n0.521453 0.289977 0.785595 O\n0.478547 0.710023 0.785595 O\n0.216448 0.481409 0.291843 O\n0.216448 0.518591 0.708157 O\n0.783552 0.518591 0.291843 O\n0.783552 0.481409 0.708157 O\n0.290371 0.218587 0.479296 O\n0.709629 0.218587 0.520704 O\n0.290371 0.781413 0.520704 O\n0.709629 0.781413 0.479296 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"La",
"Sb",
"O"
],
"chemical_system": "Ba-La-O-Sb-Sr",
"density": 5.972361621993602,
"density_atomic": 0.0618395011233178,
"volume": 646.8357485652033,
"volume_molar": 9.738339816149056,
"formula_full": "Ba4 Sr4 La4 Sb4 O24",
"formula_reduced": "BaSrLaSbO6",
"formula_anonymous": "ABCDE6",
"energy": -290.20741865,
"energy_per_atom": -7.25518546625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.71941865,
"band_gap": 3.6302,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.350000Z",
"spacegroup": 16
},
{
"id": "mp-1522792",
"created_at": "2022-09-04T14:44:10.592221Z",
"structure_string": "Ba1 Na1 Sr1 Mn1 O6\n1.0\n-0.000000 -4.126141 -4.126141\n4.126141 -0.000000 -4.126141\n4.126141 -4.126141 0.000000\nBa Na Sr Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 -0.000000 Mn\n0.771053 0.228947 0.228947 O\n0.228947 0.771053 0.771053 O\n0.771053 0.228947 0.771053 O\n0.228947 0.771053 0.228947 O\n0.771053 0.771053 0.228947 O\n0.228947 0.228947 0.771053 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Sr",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-Na-O-Sr",
"density": 4.714325910154883,
"density_atomic": 0.07117669366170265,
"volume": 140.49542744327562,
"volume_molar": 8.460832401997726,
"formula_full": "Ba1 Na1 Sr1 Mn1 O6",
"formula_reduced": "BaNaSrMnO6",
"formula_anonymous": "ABCDE6",
"energy": -64.17329632,
"energy_per_atom": -6.417329632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.38329632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.225000Z",
"spacegroup": 216
},
{
"id": "mp-1522209",
"created_at": "2022-09-04T14:44:11.530121Z",
"structure_string": "K1 Hf1 Nb1 Bi1 O6\n1.0\n0.000000 -4.108067 -4.108067\n4.108067 -0.000000 -4.108067\n4.108067 -4.108067 -0.000000\nK Hf Nb Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n-0.000000 -0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.250000 0.250000 0.250000 Bi\n0.746298 0.253702 0.253702 O\n0.253702 0.746298 0.746298 O\n0.746298 0.253702 0.746298 O\n0.253702 0.746298 0.253702 O\n0.746298 0.746298 0.253702 O\n0.253702 0.253702 0.746298 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Hf",
"Nb",
"Bi",
"O"
],
"chemical_system": "Bi-Hf-K-Nb-O",
"density": 7.370797516403626,
"density_atomic": 0.07212028764124145,
"volume": 138.65723955157347,
"volume_molar": 8.350134139726148,
"formula_full": "K1 Hf1 Nb1 Bi1 O6",
"formula_reduced": "KHfNbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -82.03034033,
"energy_per_atom": -8.203034033,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.90834033,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.876000Z",
"spacegroup": 216
},
{
"id": "mp-1517737",
"created_at": "2022-09-04T14:44:20.206544Z",
"structure_string": "K4 Sr4 Sb4 W4 O24\n1.0\n8.405963 0.000000 0.000000\n0.000000 8.431931 0.000000\n0.000000 0.000000 8.410482\nK Sr Sb W 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\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.000000 -0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Sb\n0.250000 0.250000 0.750000 Sb\n0.250000 0.750000 0.250000 Sb\n0.750000 0.250000 0.250000 Sb\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\n0.019083 0.235089 0.263682 O\n0.980917 0.764911 0.263682 O\n0.980917 0.235089 0.736318 O\n0.019083 0.764911 0.736318 O\n0.264880 0.018426 0.223947 O\n0.264880 0.981574 0.776053 O\n0.735120 0.981574 0.223947 O\n0.735120 0.018426 0.776053 O\n0.233889 0.256401 0.018780 O\n0.766111 0.256401 0.981220 O\n0.233889 0.743599 0.981220 O\n0.766111 0.743599 0.018780 O\n0.480917 0.264911 0.236318 O\n0.519083 0.735089 0.236318 O\n0.519083 0.264911 0.763682 O\n0.480917 0.735089 0.763682 O\n0.235120 0.481574 0.276053 O\n0.235120 0.518426 0.723947 O\n0.764880 0.518426 0.276053 O\n0.764880 0.481574 0.723947 O\n0.266111 0.243599 0.481220 O\n0.733889 0.243599 0.518780 O\n0.266111 0.756401 0.518780 O\n0.733889 0.756401 0.481220 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Sr",
"Sb",
"W",
"O"
],
"chemical_system": "K-O-Sb-Sr-W",
"density": 5.886625126891509,
"density_atomic": 0.06710031942655452,
"volume": 596.1223484752929,
"volume_molar": 8.974831731749964,
"formula_full": "K4 Sr4 Sb4 W4 O24",
"formula_reduced": "KSrSbWO6",
"formula_anonymous": "ABCDE6",
"energy": -289.38402891,
"energy_per_atom": -7.23460072275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.14402891,
"band_gap": 1.1933999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.097000Z",
"spacegroup": 48
},
{
"id": "mp-1518381",
"created_at": "2022-09-04T14:44:12.223621Z",
"structure_string": "Sr2 Ca2 Nd2 Sb2 O12\n1.0\n5.850359 0.003961 -0.019493\n-0.005150 5.996537 -0.005064\n-0.042711 -0.019042 8.384883\nSr Ca Nd Sb O\n2 2 2 2 12\ndirect\n0.510606 0.546669 0.249834 Sr\n0.489394 0.453331 0.750166 Sr\n0.986509 0.046545 0.253212 Ca\n0.013491 0.953455 0.746788 Ca\n0.000000 0.500000 0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.221246 0.182141 0.938206 O\n0.279758 0.685148 0.545634 O\n0.778754 0.817859 0.061794 O\n0.720242 0.314852 0.454366 O\n0.322288 0.720812 0.945547 O\n0.173854 0.217657 0.561333 O\n0.677712 0.279188 0.054453 O\n0.826146 0.782343 0.438667 O\n0.384169 0.970146 0.228119 O\n0.093758 0.445062 0.270950 O\n0.615831 0.029854 0.771881 O\n0.906242 0.554938 0.729050 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Nd",
"Sb",
"O"
],
"chemical_system": "Ca-Nd-O-Sb-Sr",
"density": 5.5288386486647525,
"density_atomic": 0.06799201422165554,
"volume": 294.1521916794454,
"volume_molar": 8.857129515780606,
"formula_full": "Sr2 Ca2 Nd2 Sb2 O12",
"formula_reduced": "SrCaNdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -145.04450627,
"energy_per_atom": -7.2522253135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.80050627,
"band_gap": 3.4296,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.478000Z",
"spacegroup": 2
},
{
"id": "mp-1516248",
"created_at": "2022-09-04T14:44:14.244108Z",
"structure_string": "Na1 Ca1 Dy1 Mn1 O6\n1.0\n0.000000 -4.073548 -4.073548\n4.073548 0.000000 -4.073548\n4.073548 -4.073548 0.000000\nNa Ca Dy Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Mn\n0.731408 0.268592 0.268592 O\n0.268592 0.731408 0.731408 O\n0.731408 0.268592 0.731408 O\n0.268592 0.731408 0.268592 O\n0.731408 0.731408 0.268592 O\n0.268592 0.268592 0.731408 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Dy",
"Mn",
"O"
],
"chemical_system": "Ca-Dy-Mn-Na-O",
"density": 4.624535548238087,
"density_atomic": 0.07396929679150933,
"volume": 135.19122708691026,
"volume_molar": 8.141405990344984,
"formula_full": "Na1 Ca1 Dy1 Mn1 O6",
"formula_reduced": "NaCaDyMnO6",
"formula_anonymous": "ABCDE6",
"energy": -70.13314988,
"energy_per_atom": -7.013314988,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.34314988,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0014026,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.962000Z",
"spacegroup": 216
},
{
"id": "mp-1043980",
"created_at": "2022-09-04T14:42:54.853261Z",
"structure_string": "La2 Mg2 Fe2 Sb2 O12\n1.0\n5.649403 0.000000 0.000000\n0.000000 5.427619 0.000000\n0.000000 5.431081 8.099418\nLa Mg Fe Sb O\n2 2 2 2 12\ndirect\n0.205247 0.734173 0.250852 La\n0.794753 0.734173 0.750852 La\n0.692634 0.274101 0.255981 Mg\n0.307366 0.274101 0.755981 Mg\n0.751162 0.002016 0.998362 Fe\n0.248838 0.002016 0.498362 Fe\n0.746057 0.503430 0.498277 Sb\n0.253943 0.503430 0.998277 Sb\n0.209501 0.879830 0.769245 O\n0.061705 0.256288 0.938502 O\n0.045771 0.601252 0.573152 O\n0.954229 0.601252 0.073152 O\n0.938295 0.256288 0.438502 O\n0.790499 0.879830 0.269245 O\n0.680143 0.165070 0.733299 O\n0.531155 0.720749 0.559486 O\n0.517492 0.363091 0.922844 O\n0.482508 0.363091 0.422844 O\n0.468845 0.720749 0.059486 O\n0.319857 0.165070 0.233299 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Mg",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-La-Mg-O-Sb",
"density": 5.841276998620217,
"density_atomic": 0.0805312188883459,
"volume": 248.35089144409196,
"volume_molar": 7.478020130739007,
"formula_full": "La2 Mg2 Fe2 Sb2 O12",
"formula_reduced": "LaMgFeSbO6",
"formula_anonymous": "ABCDE6",
"energy": -148.82032481,
"energy_per_atom": -7.4410162405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.06432481,
"band_gap": 1.9064000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.439000Z",
"spacegroup": 7
},
{
"id": "mp-1518907",
"created_at": "2022-09-04T14:42:58.129002Z",
"structure_string": "Ba2 Sr2 Dy2 Sb2 O12\n1.0\n5.962205 -0.010966 -0.008011\n-0.012427 5.961509 -0.008652\n-0.012796 -0.013614 8.427176\nBa Sr Dy Sb O\n2 2 2 2 12\ndirect\n0.504227 0.517489 0.249744 Ba\n0.495773 0.482511 0.750256 Ba\n0.996817 0.023157 0.250759 Sr\n0.003183 0.976843 0.749241 Sr\n0.000000 0.500000 -0.000000 Dy\n0.500000 0.000000 0.500000 Dy\n0.500000 0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.234139 0.205775 0.968567 O\n0.258485 0.714812 0.527607 O\n0.765861 0.794225 0.031433 O\n0.741515 0.285188 0.472393 O\n0.287214 0.739884 0.971000 O\n0.203782 0.231549 0.529776 O\n0.712786 0.260116 0.029000 O\n0.796218 0.768451 0.470224 O\n0.436520 0.996235 0.235894 O\n0.048158 0.485141 0.263592 O\n0.563480 0.003765 0.764106 O\n0.951842 0.514859 0.736408 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Dy",
"Sb",
"O"
],
"chemical_system": "Ba-Dy-O-Sb-Sr",
"density": 6.710252351238898,
"density_atomic": 0.06677107929044428,
"volume": 299.53087792699847,
"volume_molar": 9.019085544213809,
"formula_full": "Ba2 Sr2 Dy2 Sb2 O12",
"formula_reduced": "BaSrDySbO6",
"formula_anonymous": "ABCDE6",
"energy": -145.79423131,
"energy_per_atom": -7.289711565499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.55023131,
"band_gap": 3.5497,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.218000Z",
"spacegroup": 2
},
{
"id": "mp-1520987",
"created_at": "2022-09-04T14:43:04.200568Z",
"structure_string": "Ba4 Sr4 Pr4 V4 O24\n1.0\n8.440778 0.000000 0.000000\n0.000000 8.445706 0.000000\n0.000000 0.000000 8.462124\nBa Sr Pr V 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 -0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.748407 0.747228 0.750381 Pr\n0.251593 0.252772 0.750381 Pr\n0.251593 0.747228 0.249619 Pr\n0.748407 0.252772 0.249619 Pr\n0.249190 0.253603 0.251719 V\n0.750810 0.746397 0.251719 V\n0.750810 0.253603 0.748281 V\n0.249190 0.746397 0.748281 V\n0.025049 0.230034 0.273220 O\n0.974951 0.769966 0.273220 O\n0.974951 0.230034 0.726780 O\n0.025049 0.769966 0.726780 O\n0.270003 0.027026 0.227381 O\n0.270003 0.972974 0.772619 O\n0.729997 0.972974 0.227381 O\n0.729997 0.027026 0.772619 O\n0.220961 0.281565 0.025196 O\n0.779039 0.281565 0.974804 O\n0.220961 0.718435 0.974804 O\n0.779039 0.718435 0.025196 O\n0.472478 0.285986 0.217236 O\n0.527522 0.714014 0.217236 O\n0.527522 0.285986 0.782764 O\n0.472478 0.714014 0.782764 O\n0.219159 0.474837 0.287954 O\n0.219159 0.525163 0.712046 O\n0.780841 0.525163 0.287954 O\n0.780841 0.474837 0.712046 O\n0.286246 0.222205 0.473881 O\n0.713754 0.222205 0.526119 O\n0.286246 0.777795 0.526119 O\n0.713754 0.777795 0.473881 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Pr",
"V",
"O"
],
"chemical_system": "Ba-O-Pr-Sr-V",
"density": 5.646157301764435,
"density_atomic": 0.06630742594851968,
"volume": 603.2506831294512,
"volume_molar": 9.08215131842928,
"formula_full": "Ba4 Sr4 Pr4 V4 O24",
"formula_reduced": "BaSrPrVO6",
"formula_anonymous": "ABCDE6",
"energy": -310.59033501,
"energy_per_atom": -7.76475837525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.30233501,
"band_gap": 1.6718000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.556000Z",
"spacegroup": 16
}
]
}