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=band_gap&page=43",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=41",
"results": [
{
"id": "mp-973646",
"created_at": "2022-09-04T14:43:39.677856Z",
"structure_string": "Lu2 Zn1 Hg1\n1.0\n0.000000 3.583737 3.583737\n3.583737 0.000000 3.583737\n3.583737 3.583737 0.000000\nLu Zn Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"Zn",
"Hg"
],
"chemical_system": "Hg-Lu-Zn",
"density": 11.110770655985423,
"density_atomic": 0.04345318394406186,
"volume": 92.05309339700581,
"volume_molar": 13.858917145754889,
"formula_full": "Lu2 Zn1 Hg1",
"formula_reduced": "Lu2ZnHg",
"formula_anonymous": "ABC2",
"energy": -12.20820618,
"energy_per_atom": -3.052051545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.20820618,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.930000Z",
"spacegroup": 225
},
{
"id": "mp-1031788",
"created_at": "2022-09-04T14:43:40.740231Z",
"structure_string": "Hf1 Mg6 Ni1 O8\n1.0\n9.115664 0.000000 0.000000\n-0.000000 4.255331 0.000000\n0.000000 0.000000 4.255331\nHf Mg Ni O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Hf\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.262036 0.000000 0.500000 Mg\n0.737964 -0.000000 0.500000 Mg\n0.262036 0.500000 0.000000 Mg\n0.737964 0.500000 -0.000000 Mg\n0.000000 0.000000 -0.000000 Ni\n0.274544 -0.000000 -0.000000 O\n0.725456 0.000000 0.000000 O\n0.248268 0.500000 0.500000 O\n0.751732 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Ni",
"O"
],
"chemical_system": "Hf-Mg-Ni-O",
"density": 5.140700510519955,
"density_atomic": 0.09693151024089525,
"volume": 165.0650027038331,
"volume_molar": 6.212779255201647,
"formula_full": "Hf1 Mg6 Ni1 O8",
"formula_reduced": "HfMg6NiO8",
"formula_anonymous": "ABC6D8",
"energy": -108.01904452,
"energy_per_atom": -6.7511902825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.98204452,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.7737935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.632000Z",
"spacegroup": 123
},
{
"id": "mp-1246576",
"created_at": "2022-09-04T14:43:39.694047Z",
"structure_string": "Ca16 Ir4 N16\n1.0\n11.205697 0.000000 0.000000\n0.000000 3.483182 0.000000\n0.000000 0.000000 15.830069\nCa Ir N\n16 4 16\ndirect\n0.081780 0.250000 0.157268 Ca\n0.581780 0.250000 0.342732 Ca\n0.918220 0.750000 0.842732 Ca\n0.418220 0.750000 0.657268 Ca\n0.829432 0.250000 0.026045 Ca\n0.329432 0.250000 0.473955 Ca\n0.170568 0.750000 0.973955 Ca\n0.670568 0.750000 0.526045 Ca\n0.461045 0.250000 0.896771 Ca\n0.961045 0.250000 0.603229 Ca\n0.538955 0.750000 0.103229 Ca\n0.038955 0.750000 0.396771 Ca\n0.204360 0.250000 0.764132 Ca\n0.704360 0.250000 0.735868 Ca\n0.795640 0.750000 0.235868 Ca\n0.295640 0.750000 0.264132 Ca\n0.321126 0.250000 0.098182 Ir\n0.821126 0.250000 0.401818 Ir\n0.678874 0.750000 0.901818 Ir\n0.178874 0.750000 0.598182 Ir\n0.696710 0.250000 0.137166 N\n0.196710 0.250000 0.362834 N\n0.303290 0.750000 0.862834 N\n0.803290 0.750000 0.637166 N\n0.073516 0.250000 0.873269 N\n0.573516 0.250000 0.626731 N\n0.926484 0.750000 0.126731 N\n0.426484 0.750000 0.373269 N\n0.996913 0.250000 0.932716 N\n0.496913 0.250000 0.567284 N\n0.003087 0.750000 0.067284 N\n0.503087 0.750000 0.432716 N\n0.636291 0.250000 0.206796 N\n0.136291 0.250000 0.293204 N\n0.363709 0.750000 0.793204 N\n0.863709 0.750000 0.706796 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ca",
"Ir",
"N"
],
"chemical_system": "Ca-Ir-N",
"density": 4.3920029055251355,
"density_atomic": 0.05826458405947849,
"volume": 617.8710546229929,
"volume_molar": 10.335851284636979,
"formula_full": "Ca16 Ir4 N16",
"formula_reduced": "Ca4IrN4",
"formula_anonymous": "AB4C4",
"energy": -219.89821287,
"energy_per_atom": -6.108283690833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.12221287,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0105003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.403000Z",
"spacegroup": 62
},
{
"id": "mp-1193362",
"created_at": "2022-09-04T14:43:40.746003Z",
"structure_string": "Ce12 Se12 N4\n1.0\n0.000000 -4.102091 0.000000\n-12.690214 0.000000 0.000000\n0.000000 0.000000 -13.244580\nCe Se N\n12 12 4\ndirect\n0.750000 0.420173 0.128152 Ce\n0.750000 0.920173 0.371848 Ce\n0.250000 0.579827 0.871848 Ce\n0.250000 0.079827 0.628152 Ce\n0.750000 0.778820 0.133903 Ce\n0.750000 0.278820 0.366097 Ce\n0.250000 0.221180 0.866097 Ce\n0.250000 0.721180 0.633903 Ce\n0.750000 0.966375 0.844809 Ce\n0.750000 0.466375 0.655191 Ce\n0.250000 0.033625 0.155191 Ce\n0.250000 0.533625 0.344809 Ce\n0.750000 0.633507 0.495698 Se\n0.750000 0.133507 0.004302 Se\n0.250000 0.366493 0.504302 Se\n0.250000 0.866493 0.995698 Se\n0.750000 0.412832 0.892187 Se\n0.750000 0.912832 0.607813 Se\n0.250000 0.587168 0.107813 Se\n0.250000 0.087168 0.392187 Se\n0.750000 0.730542 0.802781 Se\n0.750000 0.230542 0.697219 Se\n0.250000 0.269458 0.197219 Se\n0.250000 0.769458 0.302781 Se\n0.750000 0.449388 0.296484 N\n0.750000 0.949388 0.203516 N\n0.250000 0.550612 0.703516 N\n0.250000 0.050612 0.796484 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ce",
"Se",
"N"
],
"chemical_system": "Ce-N-Se",
"density": 6.466526493169326,
"density_atomic": 0.04061117958966475,
"volume": 689.4653216900352,
"volume_molar": 14.828775772700261,
"formula_full": "Ce12 Se12 N4",
"formula_reduced": "Ce3Se3N",
"formula_anonymous": "AB3C3",
"energy": -203.62152849,
"energy_per_atom": -7.272197446071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.51352849,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.6959864,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.199000Z",
"spacegroup": 62
},
{
"id": "mp-1194380",
"created_at": "2022-09-04T14:43:39.401550Z",
"structure_string": "Co12 Mo12 C4\n1.0\n0.000000 5.532914 5.532914\n5.532914 0.000000 5.532914\n5.532914 5.532914 0.000000\nCo Mo C\n12 12 4\ndirect\n0.125000 0.625000 0.625000 Co\n0.625000 0.125000 0.625000 Co\n0.625000 0.625000 0.125000 Co\n0.625000 0.625000 0.625000 Co\n0.738956 0.420348 0.420348 Co\n0.420348 0.738956 0.420348 Co\n0.420348 0.420348 0.738956 Co\n0.420348 0.420348 0.420348 Co\n0.511044 0.829652 0.829652 Co\n0.829652 0.511044 0.829652 Co\n0.829652 0.829652 0.511044 Co\n0.829652 0.829652 0.829652 Co\n0.797705 0.797705 0.202295 Mo\n0.202295 0.202295 0.797705 Mo\n0.797705 0.202295 0.797705 Mo\n0.202295 0.797705 0.202295 Mo\n0.202295 0.797705 0.797705 Mo\n0.797705 0.202295 0.202295 Mo\n0.452295 0.452295 0.047705 Mo\n0.047705 0.047705 0.452295 Mo\n0.452295 0.047705 0.452295 Mo\n0.047705 0.452295 0.047705 Mo\n0.047705 0.452295 0.452295 Mo\n0.452295 0.047705 0.047705 Mo\n0.625000 0.125000 0.125000 C\n0.125000 0.625000 0.125000 C\n0.125000 0.125000 0.625000 C\n0.125000 0.125000 0.125000 C\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Co",
"Mo",
"C"
],
"chemical_system": "C-Co-Mo",
"density": 9.34542308247116,
"density_atomic": 0.08265445679493569,
"volume": 338.75971224960716,
"volume_molar": 7.285923824943682,
"formula_full": "Co12 Mo12 C4",
"formula_reduced": "Co3Mo3C",
"formula_anonymous": "AB3C3",
"energy": -252.66964659,
"energy_per_atom": -9.023915949642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.66964659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3223821,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.584000Z",
"spacegroup": 227
},
{
"id": "mp-1048045",
"created_at": "2022-09-04T14:43:40.774791Z",
"structure_string": "Sr4 Ga2 Sb4 O14\n1.0\n2.928674 11.120083 0.000000\n-2.928674 11.120083 0.000000\n0.000000 1.598956 5.830276\nSr Ga Sb O\n4 2 4 14\ndirect\n0.847521 0.850491 0.625523 Sr\n0.149509 0.152479 0.374477 Sr\n0.345419 0.352593 0.176584 Sr\n0.647407 0.654581 0.823416 Sr\n0.710514 0.789969 0.162401 Ga\n0.210031 0.289486 0.837599 Ga\n0.572830 0.572436 0.420887 Sb\n0.929429 0.925561 0.071794 Sb\n0.074439 0.070571 0.928206 Sb\n0.427564 0.427170 0.579113 Sb\n0.675528 0.167357 0.318358 O\n0.390017 0.109887 0.098849 O\n0.167017 0.677934 0.327429 O\n0.194105 0.155867 0.766177 O\n0.852519 0.333265 0.146947 O\n0.337662 0.846696 0.150146 O\n0.890113 0.609983 0.901151 O\n0.322066 0.832983 0.672571 O\n0.832643 0.324472 0.681642 O\n0.689670 0.659707 0.381335 O\n0.844133 0.805895 0.233823 O\n0.340293 0.310330 0.618665 O\n0.666735 0.147481 0.853053 O\n0.153304 0.662338 0.849854 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Ga",
"Sb",
"O"
],
"chemical_system": "Ga-O-Sb-Sr",
"density": 5.251442345156345,
"density_atomic": 0.06319941687830094,
"volume": 379.7503392509975,
"volume_molar": 9.528791652613583,
"formula_full": "Sr4 Ga2 Sb4 O14",
"formula_reduced": "Sr2GaSb2O7",
"formula_anonymous": "AB2C2D7",
"energy": -155.05475221999998,
"energy_per_atom": -6.460614675833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.43675222,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.02e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.648000Z",
"spacegroup": 5
},
{
"id": "mp-569415",
"created_at": "2022-09-04T14:43:39.483462Z",
"structure_string": "Nd5 Co19 B6\n1.0\n2.560782 -4.435405 0.000000\n2.560782 4.435405 0.000000\n0.000000 0.000000 16.554903\nNd Co B\n5 19 6\ndirect\n0.000000 0.000000 0.704811 Nd\n0.000000 0.000000 0.093488 Nd\n0.000000 0.000000 0.295189 Nd\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.906512 Nd\n0.500000 0.500000 0.586543 Co\n0.500000 0.500000 0.413457 Co\n0.333333 0.666667 0.705722 Co\n0.500000 0.000000 0.413457 Co\n0.000000 0.500000 0.586543 Co\n0.500000 0.500000 0.174390 Co\n0.333333 0.666667 0.294278 Co\n0.666667 0.333333 0.705722 Co\n0.500000 0.500000 0.825610 Co\n0.500000 0.000000 0.825610 Co\n0.666667 0.333333 0.294278 Co\n0.000000 0.500000 0.413457 Co\n0.500000 0.000000 0.586543 Co\n0.500000 0.000000 0.174390 Co\n0.000000 0.500000 0.174390 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.825610 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.333333 0.666667 0.911646 B\n0.666667 0.333333 0.911646 B\n0.666667 0.333333 0.088354 B\n0.333333 0.666667 0.088354 B\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Nd",
"Co",
"B"
],
"chemical_system": "B-Co-Nd",
"density": 8.41521898231289,
"density_atomic": 0.07977351499856113,
"volume": 376.0646625705425,
"volume_molar": 7.549047776205702,
"formula_full": "Nd5 Co19 B6",
"formula_reduced": "Nd5Co19B6",
"formula_anonymous": "A5B6C19",
"energy": -206.55490027,
"energy_per_atom": -6.885163342333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.55490027,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0734184,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.264000Z",
"spacegroup": 191
},
{
"id": "mp-5288",
"created_at": "2022-09-04T14:43:56.269711Z",
"structure_string": "Y1 Fe2 Si2\n1.0\n-1.983934 1.983934 4.765349\n1.983934 -1.983934 4.765349\n1.983934 1.983934 -4.765349\nY Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.634995 0.634995 0.000000 Si\n0.365004 0.365004 0.000000 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Y",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-Y",
"density": 5.68301635941366,
"density_atomic": 0.06664396994705288,
"volume": 75.0255425055318,
"volume_molar": 9.036287551273512,
"formula_full": "Y1 Fe2 Si2",
"formula_reduced": "Y(FeSi)2",
"formula_anonymous": "AB2C2",
"energy": -37.49965294,
"energy_per_atom": -7.499930588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.64165294,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0246538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.039000Z",
"spacegroup": 139
},
{
"id": "mp-1019110",
"created_at": "2022-09-04T14:43:40.875662Z",
"structure_string": "Sm2 Pb2 Au2\n1.0\n2.444963 -4.234799 0.000000\n2.444963 4.234799 0.000000\n0.000000 0.000000 7.509119\nSm Pb Au\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.750000 Pb\n0.666667 0.333333 0.250000 Pb\n0.333333 0.666667 0.250000 Au\n0.666667 0.333333 0.750000 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sm",
"Pb",
"Au"
],
"chemical_system": "Au-Pb-Sm",
"density": 11.843426708986364,
"density_atomic": 0.03858577031332853,
"volume": 155.4977379297633,
"volume_molar": 15.607154427910427,
"formula_full": "Sm2 Pb2 Au2",
"formula_reduced": "SmPbAu",
"formula_anonymous": "ABC",
"energy": -26.73626208,
"energy_per_atom": -4.45604368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.73626208,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0073547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.048000Z",
"spacegroup": 194
},
{
"id": "mp-1235345",
"created_at": "2022-09-04T14:43:40.846566Z",
"structure_string": "K4 Li1 Mn4 O8\n1.0\n3.018955 -0.000062 0.005045\n0.000038 6.448681 -0.040008\n-0.005697 -0.060816 13.841291\nK Li Mn O\n4 1 4 8\ndirect\n0.249308 0.410634 0.154977 K\n0.249570 0.047112 0.680662 K\n0.751313 0.563757 0.842076 K\n0.750352 0.933462 0.323923 K\n0.249628 0.199563 0.488345 Li\n0.249847 0.911643 0.092601 Mn\n0.750918 0.059728 0.913903 Mn\n0.750258 0.462980 0.397408 Mn\n0.248991 0.565686 0.588557 Mn\n0.749523 0.748265 0.143487 O\n0.251272 0.222731 0.862864 O\n0.250585 0.276390 0.352400 O\n0.748608 0.710046 0.657100 O\n0.749946 0.110783 0.071956 O\n0.250800 0.861430 0.935950 O\n0.749281 0.319437 0.546255 O\n0.250016 0.658850 0.427129 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"K",
"Li",
"Mn",
"O"
],
"chemical_system": "K-Li-Mn-O",
"density": 3.1495371350015087,
"density_atomic": 0.06308939002663201,
"volume": 269.458937435023,
"volume_molar": 9.545409707492599,
"formula_full": "K4 Li1 Mn4 O8",
"formula_reduced": "K4LiMn4O8",
"formula_anonymous": "AB4C4D8",
"energy": -113.62755401,
"energy_per_atom": -6.683973765294118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.45955401,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9856167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.526000Z",
"spacegroup": 6
},
{
"id": "mp-1234967",
"created_at": "2022-09-04T14:43:39.678391Z",
"structure_string": "Ba4 Mg1 Tl8 O16\n1.0\n10.598757 0.046985 0.000000\n0.047422 12.550700 0.000000\n0.000000 0.000000 3.582066\nBa Mg Tl O\n4 1 8 16\ndirect\n0.243510 0.327565 0.750000 Ba\n0.255197 0.860680 0.250000 Ba\n0.751214 0.167733 0.750000 Ba\n0.751354 0.642696 0.250000 Ba\n0.486040 0.707875 0.750000 Mg\n0.066154 0.616011 0.750000 Tl\n0.069148 0.103360 0.750000 Tl\n0.338183 0.567938 0.250000 Tl\n0.429147 0.111557 0.250000 Tl\n0.599919 0.918486 0.750000 Tl\n0.570836 0.396585 0.750000 Tl\n0.923550 0.892349 0.250000 Tl\n0.924802 0.393751 0.250000 Tl\n0.015279 0.720280 0.250000 O\n0.074915 0.924377 0.750000 O\n0.131317 0.490447 0.250000 O\n0.211081 0.153635 0.250000 O\n0.296040 0.693544 0.750000 O\n0.400323 0.976713 0.750000 O\n0.421350 0.399861 0.250000 O\n0.482066 0.215130 0.750000 O\n0.525985 0.777290 0.250000 O\n0.584662 0.575101 0.750000 O\n0.632500 0.034502 0.250000 O\n0.709771 0.344179 0.250000 O\n0.787218 0.837673 0.750000 O\n0.886112 0.516899 0.750000 O\n0.922405 0.074655 0.250000 O\n0.984925 0.283084 0.750000 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Tl",
"O"
],
"chemical_system": "Ba-Mg-O-Tl",
"density": 8.589317336529804,
"density_atomic": 0.06086236231207197,
"volume": 476.4849555346275,
"volume_molar": 9.894687835351268,
"formula_full": "Ba4 Mg1 Tl8 O16",
"formula_reduced": "Ba4MgTl8O16",
"formula_anonymous": "AB4C8D16",
"energy": -156.34150534,
"energy_per_atom": -5.391086391034483,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.34950534,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.255000Z",
"spacegroup": 6
},
{
"id": "mp-1518058",
"created_at": "2022-09-04T14:43:46.184450Z",
"structure_string": "Na1 La1 Zr1 Cr1 O6\n1.0\n-0.000000 -3.993467 -3.993467\n3.993467 0.000000 -3.993467\n3.993467 -3.993467 -0.000000\nNa La Zr Cr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 -0.000000 Cr\n0.759423 0.240577 0.240577 O\n0.240577 0.759423 0.759423 O\n0.759423 0.240577 0.759423 O\n0.240577 0.759423 0.240577 O\n0.759423 0.759423 0.240577 O\n0.240577 0.240577 0.759423 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"La",
"Zr",
"Cr",
"O"
],
"chemical_system": "Cr-La-Na-O-Zr",
"density": 5.229187019178429,
"density_atomic": 0.07850904677401468,
"volume": 127.37385576447795,
"volume_molar": 7.670632885576237,
"formula_full": "Na1 La1 Zr1 Cr1 O6",
"formula_reduced": "NaLaZrCrO6",
"formula_anonymous": "ABCDE6",
"energy": -83.38911180999999,
"energy_per_atom": -8.338911180999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.26811181,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.322000Z",
"spacegroup": 216
}
]
}