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=48",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=46",
"results": [
{
"id": "mp-1522556",
"created_at": "2022-09-04T14:48:21.050242Z",
"structure_string": "Ba4 Ca4 Sm4 Nb4 O24\n1.0\n8.453546 0.000000 0.000000\n0.000000 8.425928 0.000000\n0.000000 0.000000 8.479582\nBa Ca Sm Nb 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\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\n0.253622 0.256102 0.250527 Sm\n0.746378 0.743898 0.250527 Sm\n0.746378 0.256102 0.749473 Sm\n0.253622 0.743898 0.749473 Sm\n0.751283 0.743010 0.748094 Nb\n0.248717 0.256990 0.748094 Nb\n0.248717 0.743010 0.251906 Nb\n0.751283 0.256990 0.251906 Nb\n0.984948 0.224014 0.280148 O\n0.015052 0.775986 0.280148 O\n0.015052 0.224014 0.719852 O\n0.984948 0.775986 0.719852 O\n0.272587 0.981238 0.217124 O\n0.272587 0.018762 0.782875 O\n0.727413 0.018762 0.217124 O\n0.727413 0.981238 0.782875 O\n0.205543 0.299487 0.983001 O\n0.794457 0.299487 0.016999 O\n0.205543 0.700513 0.016999 O\n0.794457 0.700513 0.983001 O\n0.520479 0.304251 0.200614 O\n0.479521 0.695749 0.200614 O\n0.479521 0.304251 0.799386 O\n0.520479 0.695749 0.799386 O\n0.208288 0.516656 0.314159 O\n0.208288 0.483344 0.685841 O\n0.791712 0.483344 0.314159 O\n0.791712 0.516656 0.685841 O\n0.306775 0.209275 0.518773 O\n0.693225 0.209275 0.481227 O\n0.306775 0.790725 0.481227 O\n0.693225 0.790725 0.518773 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Sm",
"Nb",
"O"
],
"chemical_system": "Ba-Ca-Nb-O-Sm",
"density": 5.681844709355043,
"density_atomic": 0.06622605463809254,
"volume": 603.9918913875991,
"volume_molar": 9.093310469586886,
"formula_full": "Ba4 Ca4 Sm4 Nb4 O24",
"formula_reduced": "BaCaSmNbO6",
"formula_anonymous": "ABCDE6",
"energy": -329.03731955,
"energy_per_atom": -8.22593298875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.54931955,
"band_gap": 2.9882,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:26.511000Z",
"spacegroup": 16
},
{
"id": "mp-1522255",
"created_at": "2022-09-04T14:40:21.105852Z",
"structure_string": "K1 Nd1 In1 Sb1 O6\n1.0\n0.000000 -4.096441 -4.096441\n4.096441 0.000000 -4.096441\n4.096441 -4.096441 0.000000\nK Nd In Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Sb\n0.741458 0.258542 0.258542 O\n0.258542 0.741458 0.741458 O\n0.741458 0.258542 0.741458 O\n0.258542 0.741458 0.258542 O\n0.741458 0.741458 0.258542 O\n0.258542 0.258542 0.741458 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Nd",
"In",
"Sb",
"O"
],
"chemical_system": "In-K-Nd-O-Sb",
"density": 6.231274620632936,
"density_atomic": 0.07273608000050238,
"volume": 137.48335076527263,
"volume_molar": 8.279440904649256,
"formula_full": "K1 Nd1 In1 Sb1 O6",
"formula_reduced": "KNdInSbO6",
"formula_anonymous": "ABCDE6",
"energy": -65.38862560999999,
"energy_per_atom": -6.538862560999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.26662561,
"band_gap": 1.2359,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.031000Z",
"spacegroup": 216
},
{
"id": "mp-686726",
"created_at": "2022-09-04T14:48:09.500362Z",
"structure_string": "La4 Ti4 Al4 Pb4 O24\n1.0\n3.905944 0.000000 0.000000\n0.000000 5.496470 0.000000\n0.000000 0.000000 22.056569\nLa Ti Al Pb O\n4 4 4 4 24\ndirect\n0.000000 0.750000 0.318239 La\n0.000000 0.750000 0.561971 La\n0.000000 0.250000 0.681761 La\n0.000000 0.250000 0.438029 La\n0.500000 0.750000 0.935304 Ti\n0.500000 0.750000 0.192681 Ti\n0.500000 0.250000 0.064696 Ti\n0.500000 0.250000 0.807319 Ti\n0.500000 0.750000 0.439179 Al\n0.500000 0.250000 0.317168 Al\n0.500000 0.250000 0.560821 Al\n0.500000 0.750000 0.682832 Al\n0.000000 0.750000 0.806994 Pb\n0.000000 0.250000 0.938036 Pb\n0.000000 0.750000 0.061964 Pb\n0.000000 0.250000 0.193006 Pb\n0.000000 0.750000 0.937730 O\n0.000000 0.250000 0.062270 O\n0.000000 0.750000 0.437632 O\n0.000000 0.750000 0.680499 O\n0.500000 0.001022 0.872060 O\n0.500000 0.498978 0.872060 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.998978 0.127940 O\n0.500000 0.501022 0.127940 O\n0.500000 0.504226 0.257426 O\n0.500000 0.995774 0.257426 O\n0.500000 0.999242 0.377902 O\n0.500000 0.500758 0.377902 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000758 0.622098 O\n0.500000 0.499242 0.622098 O\n0.500000 0.495774 0.742574 O\n0.500000 0.004226 0.742574 O\n0.000000 0.250000 0.804227 O\n0.000000 0.750000 0.195773 O\n0.000000 0.250000 0.319501 O\n0.000000 0.250000 0.562368 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"La",
"Ti",
"Al",
"Pb",
"O"
],
"chemical_system": "Al-La-O-Pb-Ti",
"density": 7.251204284873511,
"density_atomic": 0.08447188003269929,
"volume": 473.5303628203361,
"volume_molar": 7.129166247594836,
"formula_full": "La4 Ti4 Al4 Pb4 O24",
"formula_reduced": "LaTiAlPbO6",
"formula_anonymous": "ABCDE6",
"energy": -327.57178076,
"energy_per_atom": -8.189294519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.08378076,
"band_gap": 1.8576000000000008,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.744000Z",
"spacegroup": 51
},
{
"id": "mp-1523189",
"created_at": "2022-09-04T14:39:08.876393Z",
"structure_string": "Sr4 Ca4 Sm4 Bi4 O24\n1.0\n8.504268 0.000000 0.000000\n0.000000 8.525243 0.000000\n0.000000 0.000000 8.549092\nSr Ca Sm Bi O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 -0.000000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n-0.000000 0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.250000 Sm\n0.750000 0.250000 0.750000 Sm\n0.250000 0.750000 0.750000 Sm\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.988856 0.198458 0.314013 O\n0.011144 0.801542 0.314013 O\n0.011144 0.198458 0.685987 O\n0.988856 0.801542 0.685987 O\n0.311032 0.990550 0.267891 O\n0.311032 0.009450 0.732109 O\n0.688968 0.009450 0.267891 O\n0.688968 0.990550 0.732109 O\n0.187366 0.212092 0.989802 O\n0.812634 0.212092 0.010198 O\n0.187366 0.787908 0.010198 O\n0.812634 0.787908 0.989802 O\n0.511144 0.301542 0.185987 O\n0.488856 0.698458 0.185987 O\n0.488856 0.301542 0.814013 O\n0.511144 0.698458 0.814013 O\n0.188968 0.509450 0.232109 O\n0.188968 0.490550 0.767891 O\n0.811032 0.490550 0.232109 O\n0.811032 0.509450 0.767891 O\n0.312634 0.287908 0.510198 O\n0.687366 0.287908 0.489802 O\n0.312634 0.712092 0.489802 O\n0.687366 0.712092 0.510198 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Sm",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-Sm-Sr",
"density": 6.24798345660599,
"density_atomic": 0.06453514585207512,
"volume": 619.8173022136868,
"volume_molar": 9.331567598535704,
"formula_full": "Sr4 Ca4 Sm4 Bi4 O24",
"formula_reduced": "SrCaSmBiO6",
"formula_anonymous": "ABCDE6",
"energy": -278.80978204,
"energy_per_atom": -6.970244551,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.32178204,
"band_gap": 1.7824999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.908000Z",
"spacegroup": 48
},
{
"id": "mp-1518179",
"created_at": "2022-09-04T14:41:14.504358Z",
"structure_string": "Ba4 Na4 Nd4 W4 O24\n1.0\n8.524218 0.000000 0.000000\n0.000000 8.508028 0.000000\n0.000000 0.000000 8.494122\nBa Na Nd W O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.500000 -0.000000 0.500000 Na\n0.500000 0.500000 -0.000000 Na\n-0.000000 0.500000 -0.000000 Na\n-0.000000 -0.000000 0.500000 Na\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.750000 Nd\n0.250000 0.750000 0.250000 Nd\n0.750000 0.250000 0.250000 Nd\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\n0.023722 0.223325 0.288074 O\n0.976278 0.776675 0.288074 O\n0.976278 0.223325 0.711926 O\n0.023722 0.776675 0.711926 O\n0.269443 0.022835 0.218172 O\n0.269443 0.977165 0.781828 O\n0.730557 0.977165 0.218172 O\n0.730557 0.022835 0.781828 O\n0.208736 0.270488 0.023967 O\n0.791264 0.270488 0.976033 O\n0.208736 0.729512 0.976033 O\n0.791264 0.729512 0.023967 O\n0.476278 0.276675 0.211926 O\n0.523722 0.723325 0.211926 O\n0.523722 0.276675 0.788074 O\n0.476278 0.723325 0.788074 O\n0.230557 0.477165 0.281828 O\n0.230557 0.522835 0.718172 O\n0.769443 0.522835 0.281828 O\n0.769443 0.477165 0.718172 O\n0.291264 0.229512 0.476033 O\n0.708736 0.229512 0.523967 O\n0.291264 0.770488 0.523967 O\n0.708736 0.770488 0.476033 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Nd",
"W",
"O"
],
"chemical_system": "Ba-Na-Nd-O-W",
"density": 6.301062005130035,
"density_atomic": 0.06493188913974966,
"volume": 616.0301283381729,
"volume_molar": 9.274550363133354,
"formula_full": "Ba4 Na4 Nd4 W4 O24",
"formula_reduced": "BaNaNdWO6",
"formula_anonymous": "ABCDE6",
"energy": -316.84623788,
"energy_per_atom": -7.921155947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.60623788,
"band_gap": 2.9197000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.356000Z",
"spacegroup": 48
},
{
"id": "mp-1516222",
"created_at": "2022-09-04T14:41:14.585033Z",
"structure_string": "Ba1 Sr1 Nd1 V1 O6\n1.0\n-0.000000 -4.221031 -4.221031\n4.221031 0.000000 -4.221031\n4.221031 -4.221031 0.000000\nBa Sr Nd V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 V\n0.726148 0.273852 0.273852 O\n0.273852 0.726148 0.726148 O\n0.726148 0.273852 0.726148 O\n0.273852 0.726148 0.273852 O\n0.726148 0.726148 0.273852 O\n0.273852 0.273852 0.726148 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Nd",
"V",
"O"
],
"chemical_system": "Ba-Nd-O-Sr-V",
"density": 5.697967546544067,
"density_atomic": 0.06648357724245413,
"volume": 150.41308567876433,
"volume_molar": 9.058087741034589,
"formula_full": "Ba1 Sr1 Nd1 V1 O6",
"formula_reduced": "BaSrNdVO6",
"formula_anonymous": "ABCDE6",
"energy": -77.69440558000001,
"energy_per_atom": -7.769440558000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.87240558,
"band_gap": 1.6403000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.504000Z",
"spacegroup": 216
},
{
"id": "mp-1522081",
"created_at": "2022-09-04T14:44:06.410072Z",
"structure_string": "Sr1 Eu1 Y1 Fe1 O6\n1.0\n0.000000 -4.044078 -4.044078\n4.044078 0.000000 -4.044078\n4.044078 -4.044078 -0.000000\nSr Eu Y Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Y\n0.000000 -0.000000 0.000000 Fe\n0.766063 0.233937 0.233937 O\n0.233937 0.766063 0.766063 O\n0.766063 0.233937 0.766063 O\n0.233937 0.766063 0.233937 O\n0.766063 0.766063 0.233937 O\n0.233937 0.233937 0.766063 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Eu",
"Y",
"Fe",
"O"
],
"chemical_system": "Eu-Fe-O-Sr-Y",
"density": 6.029778708529167,
"density_atomic": 0.07559819634254979,
"volume": 132.2782881576711,
"volume_molar": 7.965984707773367,
"formula_full": "Sr1 Eu1 Y1 Fe1 O6",
"formula_reduced": "SrEuYFeO6",
"formula_anonymous": "ABCDE6",
"energy": -83.66177261000001,
"energy_per_atom": -8.366177261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.28377261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.463000Z",
"spacegroup": 216
},
{
"id": "mp-1516790",
"created_at": "2022-09-04T14:39:30.914658Z",
"structure_string": "Ba1 Ca1 Hf1 Zr1 O6\n1.0\n0.000000 -4.184060 -4.184060\n4.184060 0.000000 -4.184060\n4.184060 -4.184060 0.000000\nBa Ca Hf Zr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751825 0.248175 0.248175 O\n0.248175 0.751825 0.751825 O\n0.751825 0.248175 0.751825 O\n0.248175 0.751825 0.248175 O\n0.751825 0.751825 0.248175 O\n0.248175 0.248175 0.751825 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Hf",
"Zr",
"O"
],
"chemical_system": "Ba-Ca-Hf-O-Zr",
"density": 6.15626786196733,
"density_atomic": 0.06826157320128184,
"volume": 146.4953052065348,
"volume_molar": 8.822153486329134,
"formula_full": "Ba1 Ca1 Hf1 Zr1 O6",
"formula_reduced": "BaCaHfZrO6",
"formula_anonymous": "ABCDE6",
"energy": -88.46815809,
"energy_per_atom": -8.846815809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.34615809,
"band_gap": 3.3163,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.713000Z",
"spacegroup": 216
},
{
"id": "mp-1518683",
"created_at": "2022-09-04T14:39:49.940753Z",
"structure_string": "Sr1 Nd1 Zr1 Ti1 O6\n1.0\n0.000000 -4.059357 -4.059357\n4.059357 0.000000 -4.059357\n4.059357 -4.059357 0.000000\nSr Nd Zr Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ti\n0.756833 0.243167 0.243167 O\n0.243167 0.756833 0.756833 O\n0.756833 0.243167 0.756833 O\n0.243167 0.756833 0.243167 O\n0.756833 0.756833 0.243167 O\n0.243167 0.243167 0.756833 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Zr",
"Ti",
"O"
],
"chemical_system": "Nd-O-Sr-Ti-Zr",
"density": 5.795850604864904,
"density_atomic": 0.07474777390974156,
"volume": 133.783248342286,
"volume_molar": 8.056615528472829,
"formula_full": "Sr1 Nd1 Zr1 Ti1 O6",
"formula_reduced": "SrNdZrTiO6",
"formula_anonymous": "ABCDE6",
"energy": -87.43624166000001,
"energy_per_atom": -8.743624166,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.31424166,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.647000Z",
"spacegroup": 216
},
{
"id": "mp-1523099",
"created_at": "2022-09-04T14:39:44.074120Z",
"structure_string": "K4 Ba4 Pr4 W4 O24\n1.0\n8.629935 0.000000 0.000000\n0.000000 8.614556 0.000000\n0.000000 0.000000 8.621084\nK Ba Pr W O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 -0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.750000 0.250000 Pr\n0.750000 0.250000 0.250000 Pr\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\n0.024544 0.229650 0.269126 O\n0.975456 0.770350 0.269126 O\n0.975456 0.229650 0.730874 O\n0.024544 0.770350 0.730874 O\n0.267932 0.023599 0.222791 O\n0.267932 0.976401 0.777209 O\n0.732068 0.976401 0.222791 O\n0.732068 0.023599 0.777209 O\n0.228023 0.262807 0.024530 O\n0.771977 0.262807 0.975470 O\n0.228023 0.737193 0.975470 O\n0.771977 0.737193 0.024530 O\n0.475456 0.270350 0.230874 O\n0.524544 0.729650 0.230874 O\n0.524544 0.270350 0.769126 O\n0.475456 0.729650 0.769126 O\n0.232068 0.476401 0.277209 O\n0.232068 0.523599 0.722791 O\n0.767932 0.523599 0.277209 O\n0.767932 0.476401 0.722791 O\n0.271977 0.237193 0.475470 O\n0.728023 0.237193 0.524530 O\n0.271977 0.762807 0.524530 O\n0.728023 0.762807 0.475470 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Ba",
"Pr",
"W",
"O"
],
"chemical_system": "Ba-K-O-Pr-W",
"density": 6.188769363605953,
"density_atomic": 0.062410504242540674,
"volume": 640.9177507131071,
"volume_molar": 9.649242275942303,
"formula_full": "K4 Ba4 Pr4 W4 O24",
"formula_reduced": "KBaPrWO6",
"formula_anonymous": "ABCDE6",
"energy": -316.91459585,
"energy_per_atom": -7.92286489625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.67459585,
"band_gap": 2.8049,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.931000Z",
"spacegroup": 48
},
{
"id": "mp-1517759",
"created_at": "2022-09-04T14:44:07.217445Z",
"structure_string": "K1 Pr1 Y1 Nb1 O6\n1.0\n-0.000000 -4.203760 -4.203760\n4.203760 0.000000 -4.203760\n4.203760 -4.203760 -0.000000\nK Pr Y Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Y\n-0.000000 -0.000000 -0.000000 Nb\n0.762195 0.237805 0.237805 O\n0.237805 0.762195 0.762195 O\n0.762195 0.237805 0.762195 O\n0.237805 0.762195 0.237805 O\n0.762195 0.762195 0.237805 O\n0.237805 0.237805 0.762195 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Pr",
"Y",
"Nb",
"O"
],
"chemical_system": "K-Nb-O-Pr-Y",
"density": 5.116759222523113,
"density_atomic": 0.06730638478947297,
"volume": 148.57431477383474,
"volume_molar": 8.947354368885804,
"formula_full": "K1 Pr1 Y1 Nb1 O6",
"formula_reduced": "KPrYNbO6",
"formula_anonymous": "ABCDE6",
"energy": -83.821679,
"energy_per_atom": -8.3821679,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.699679,
"band_gap": 2.4244000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.382000Z",
"spacegroup": 216
},
{
"id": "mp-1522697",
"created_at": "2022-09-04T14:41:09.552522Z",
"structure_string": "K1 La1 Hf1 Cr1 O6\n1.0\n-0.000000 -4.000469 -4.000469\n4.000469 0.000000 -4.000469\n4.000469 -4.000469 -0.000000\nK La Hf Cr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 -0.000000 Cr\n0.757001 0.242999 0.242999 O\n0.242999 0.757001 0.757001 O\n0.757001 0.242999 0.757001 O\n0.242999 0.757001 0.242999 O\n0.757001 0.757001 0.242999 O\n0.242999 0.242999 0.757001 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Hf",
"Cr",
"O"
],
"chemical_system": "Cr-Hf-K-La-O",
"density": 6.542379384921092,
"density_atomic": 0.07809752597416086,
"volume": 128.0450292792703,
"volume_molar": 7.711051899380871,
"formula_full": "K1 La1 Hf1 Cr1 O6",
"formula_reduced": "KLaHfCrO6",
"formula_anonymous": "ABCDE6",
"energy": -85.49542201,
"energy_per_atom": -8.549542201,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.37442201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.907000Z",
"spacegroup": 216
}
]
}