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_reduced&page=4",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=2",
"results": [
{
"id": "mp-1206080",
"created_at": "2022-09-04T14:44:29.306643Z",
"structure_string": "Zr2 Zn4 Ge2\n1.0\n-2.001446 2.001446 8.572971\n2.001446 -2.001446 8.572971\n2.001446 2.001446 -8.572971\nZr Zn Ge\n2 4 2\ndirect\n0.126104 0.126104 0.000000 Zr\n0.873896 0.873896 0.000000 Zr\n0.394735 0.394735 0.000000 Zn\n0.605265 0.605265 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Zr",
"Zn",
"Ge"
],
"chemical_system": "Ge-Zn-Zr",
"density": 7.124487054428694,
"density_atomic": 0.05823859468768952,
"volume": 137.36595195850495,
"volume_molar": 10.340463729068931,
"formula_full": "Zr2 Zn4 Ge2",
"formula_reduced": "ZrZn2Ge",
"formula_anonymous": "ABC2",
"energy": -34.04611915,
"energy_per_atom": -4.25576489375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.04611915,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.82e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.970000Z",
"spacegroup": 139
},
{
"id": "mp-1096655",
"created_at": "2022-09-04T14:39:32.484703Z",
"structure_string": "Zr1 Zn2 Au1\n1.0\n-5.347699 5.589780 7.917960\n5.347699 -5.589780 7.917960\n5.347699 5.589780 -7.917960\nZr Zn Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.264185 0.264185 Zn\n0.000000 0.735815 0.735815 Zn\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Zn",
"Au"
],
"chemical_system": "Au-Zn-Zr",
"density": 0.7349148741288638,
"density_atomic": 0.00422498358991904,
"volume": 946.7492393447733,
"volume_molar": 142.53642959392886,
"formula_full": "Zr1 Zn2 Au1",
"formula_reduced": "ZrZn2Au",
"formula_anonymous": "ABC2",
"energy": -6.86272655,
"energy_per_atom": -1.7156816375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.86272655,
"band_gap": 0.2501000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0001065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.598000Z",
"spacegroup": 71
},
{
"id": "mp-30888",
"created_at": "2022-09-04T14:40:04.884194Z",
"structure_string": "Zr2 Zn44\n1.0\n0.000000 7.081644 7.081644\n7.081644 0.000000 7.081644\n7.081644 7.081644 0.000000\nZr Zn\n2 44\ndirect\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Zr\n0.125000 0.625000 0.125000 Zn\n0.125000 0.125000 0.625000 Zn\n0.625000 0.125000 0.125000 Zn\n0.125000 0.125000 0.125000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.625000 0.625000 Zn\n0.389551 0.389551 0.110449 Zn\n0.139551 0.860449 0.860449 Zn\n0.860449 0.139551 0.139551 Zn\n0.139551 0.139551 0.860449 Zn\n0.139551 0.860449 0.139551 Zn\n0.860449 0.139551 0.860449 Zn\n0.110449 0.389551 0.110449 Zn\n0.110449 0.389551 0.389551 Zn\n0.389551 0.110449 0.110449 Zn\n0.389551 0.110449 0.389551 Zn\n0.860449 0.860449 0.139551 Zn\n0.110449 0.110449 0.389551 Zn\n0.944088 0.682599 0.429224 Zn\n0.305912 0.305912 0.567401 Zn\n0.567401 0.820776 0.305912 Zn\n0.305912 0.820776 0.305912 Zn\n0.820776 0.305912 0.567401 Zn\n0.820776 0.305912 0.305912 Zn\n0.567401 0.305912 0.305912 Zn\n0.429224 0.682599 0.944088 Zn\n0.944088 0.682599 0.944088 Zn\n0.682599 0.944088 0.429224 Zn\n0.944088 0.944088 0.429224 Zn\n0.682599 0.429224 0.944088 Zn\n0.429224 0.944088 0.682599 Zn\n0.944088 0.944088 0.682599 Zn\n0.944088 0.429224 0.944088 Zn\n0.567401 0.305912 0.820776 Zn\n0.305912 0.305912 0.820776 Zn\n0.305912 0.820776 0.567401 Zn\n0.305912 0.567401 0.820776 Zn\n0.820776 0.567401 0.305912 Zn\n0.305912 0.567401 0.305912 Zn\n0.429224 0.944088 0.944088 Zn\n0.682599 0.944088 0.944088 Zn\n0.944088 0.429224 0.682599 Zn\n",
"nsites": 46,
"nelements": 2,
"elements": [
"Zr",
"Zn"
],
"chemical_system": "Zn-Zr",
"density": 7.154862088977098,
"density_atomic": 0.06476279210214278,
"volume": 710.2843856307119,
"volume_molar": 9.29876641282232,
"formula_full": "Zr2 Zn44",
"formula_reduced": "ZrZn22",
"formula_anonymous": "AB22",
"energy": -75.74479803,
"energy_per_atom": -1.6466260441304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.74479803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002663,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.255000Z",
"spacegroup": 227
},
{
"id": "mp-1401",
"created_at": "2022-09-04T14:47:34.133640Z",
"structure_string": "Zr2 Zn4\n1.0\n0.000000 3.708368 3.708368\n3.708368 0.000000 3.708368\n3.708368 3.708368 0.000000\nZr Zn\n2 4\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Zr\n0.625000 0.625000 0.625000 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Zr",
"Zn"
],
"chemical_system": "Zn-Zr",
"density": 7.229957651117005,
"density_atomic": 0.058826468882795156,
"volume": 101.99490321192484,
"volume_molar": 10.237127732413123,
"formula_full": "Zr2 Zn4",
"formula_reduced": "ZrZn2",
"formula_anonymous": "AB2",
"energy": -23.94969111,
"energy_per_atom": -3.991615185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.94969111,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8211176,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.121000Z",
"spacegroup": 227
},
{
"id": "mp-1016109",
"created_at": "2022-09-04T14:41:59.636955Z",
"structure_string": "Zr2 Zn32\n1.0\n3.888387 -5.799893 0.000000\n3.888387 5.799893 0.000000\n0.000000 0.000000 11.826970\nZr Zn\n2 32\ndirect\n0.047402 0.952598 0.750000 Zr\n0.952598 0.047402 0.250000 Zr\n0.355063 0.982882 0.931279 Zn\n0.644937 0.017118 0.431279 Zn\n0.982882 0.355063 0.068721 Zn\n0.017118 0.644937 0.568721 Zn\n0.644937 0.017118 0.068721 Zn\n0.355063 0.982882 0.568721 Zn\n0.017118 0.644937 0.931279 Zn\n0.982882 0.355063 0.431279 Zn\n0.648324 0.755886 0.865968 Zn\n0.351676 0.244114 0.365968 Zn\n0.755886 0.648324 0.134032 Zn\n0.244114 0.351676 0.634032 Zn\n0.351676 0.244114 0.134032 Zn\n0.648324 0.755886 0.634032 Zn\n0.244114 0.351676 0.865968 Zn\n0.755886 0.648324 0.365968 Zn\n0.480854 0.194671 0.750000 Zn\n0.519146 0.805329 0.250000 Zn\n0.194671 0.480854 0.250000 Zn\n0.805329 0.519146 0.750000 Zn\n0.178252 0.821748 0.360421 Zn\n0.821748 0.178252 0.860421 Zn\n0.821748 0.178252 0.639579 Zn\n0.178252 0.821748 0.139579 Zn\n0.620989 0.379011 0.969450 Zn\n0.379011 0.620989 0.469450 Zn\n0.379011 0.620989 0.030550 Zn\n0.620989 0.379011 0.530550 Zn\n0.292157 0.707843 0.750000 Zn\n0.707843 0.292157 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n",
"nsites": 34,
"nelements": 2,
"elements": [
"Zr",
"Zn"
],
"chemical_system": "Zn-Zr",
"density": 7.083368784449251,
"density_atomic": 0.06373616995069667,
"volume": 533.449060812735,
"volume_molar": 9.448545095600265,
"formula_full": "Zr2 Zn32",
"formula_reduced": "ZrZn16",
"formula_anonymous": "AB16",
"energy": -60.57700002,
"energy_per_atom": -1.7816764711764705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.57700002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011205,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.449000Z",
"spacegroup": 63
},
{
"id": "mp-1195444",
"created_at": "2022-09-04T14:42:52.384797Z",
"structure_string": "Zr2 Zn40 Ni4\n1.0\n0.000000 6.974380 6.974380\n6.974380 0.000000 6.974380\n6.974380 6.974380 0.000000\nZr Zn Ni\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Zr\n0.567959 0.301940 0.301940 Zn\n0.301940 0.567959 0.828160 Zn\n0.301940 0.828160 0.567959 Zn\n0.828160 0.301940 0.301940 Zn\n0.301940 0.301940 0.567959 Zn\n0.567959 0.828160 0.301940 Zn\n0.828160 0.567959 0.301940 Zn\n0.301940 0.301940 0.828160 Zn\n0.301940 0.567959 0.301940 Zn\n0.828160 0.301940 0.567959 Zn\n0.567959 0.301940 0.828160 Zn\n0.301940 0.828160 0.301940 Zn\n0.682041 0.948060 0.948060 Zn\n0.948060 0.682041 0.421840 Zn\n0.948060 0.421840 0.682041 Zn\n0.421840 0.948060 0.948060 Zn\n0.948060 0.948060 0.682041 Zn\n0.682041 0.421840 0.948060 Zn\n0.421840 0.682041 0.948060 Zn\n0.948060 0.948060 0.421840 Zn\n0.948060 0.682041 0.948060 Zn\n0.421840 0.948060 0.682041 Zn\n0.682041 0.948060 0.421840 Zn\n0.948060 0.421840 0.948060 Zn\n0.862292 0.862292 0.137708 Zn\n0.137708 0.137708 0.862292 Zn\n0.862292 0.137708 0.862292 Zn\n0.137708 0.862292 0.137708 Zn\n0.137708 0.862292 0.862292 Zn\n0.862292 0.137708 0.137708 Zn\n0.387708 0.387708 0.112292 Zn\n0.112292 0.112292 0.387708 Zn\n0.387708 0.112292 0.387708 Zn\n0.112292 0.387708 0.112292 Zn\n0.112292 0.387708 0.387708 Zn\n0.387708 0.112292 0.112292 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Zr",
"Zn",
"Ni"
],
"chemical_system": "Ni-Zn-Zr",
"density": 7.424341916944596,
"density_atomic": 0.0677970843482285,
"volume": 678.4952545116633,
"volume_molar": 8.882595494915787,
"formula_full": "Zr2 Zn40 Ni4",
"formula_reduced": "Zr(Zn10Ni)2",
"formula_anonymous": "AB2C20",
"energy": -99.00988744,
"energy_per_atom": -2.1523888573913044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.00988744,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076861,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.356000Z",
"spacegroup": 227
},
{
"id": "mp-1195553",
"created_at": "2022-09-04T14:47:55.909705Z",
"structure_string": "Zr2 Zn40 Fe4\n1.0\n0.000000 6.995506 6.995506\n6.995506 0.000000 6.995506\n6.995506 6.995506 0.000000\nZr Zn Fe\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Zr\n0.568459 0.300714 0.300714 Zn\n0.300714 0.568459 0.830114 Zn\n0.300714 0.830114 0.568459 Zn\n0.830114 0.300714 0.300714 Zn\n0.300714 0.300714 0.568459 Zn\n0.568459 0.830114 0.300714 Zn\n0.830114 0.568459 0.300714 Zn\n0.300714 0.300714 0.830114 Zn\n0.300714 0.568459 0.300714 Zn\n0.830114 0.300714 0.568459 Zn\n0.568459 0.300714 0.830114 Zn\n0.300714 0.830114 0.300714 Zn\n0.681541 0.949286 0.949286 Zn\n0.949286 0.681541 0.419886 Zn\n0.949286 0.419886 0.681541 Zn\n0.419886 0.949286 0.949286 Zn\n0.949286 0.949286 0.681541 Zn\n0.681541 0.419886 0.949286 Zn\n0.419886 0.681541 0.949286 Zn\n0.949286 0.949286 0.419886 Zn\n0.949286 0.681541 0.949286 Zn\n0.419886 0.949286 0.681541 Zn\n0.681541 0.949286 0.419886 Zn\n0.949286 0.419886 0.949286 Zn\n0.863732 0.863732 0.136268 Zn\n0.136268 0.136268 0.863732 Zn\n0.863732 0.136268 0.863732 Zn\n0.136268 0.863732 0.136268 Zn\n0.136268 0.863732 0.863732 Zn\n0.863732 0.136268 0.136268 Zn\n0.386268 0.386268 0.113732 Zn\n0.113732 0.113732 0.386268 Zn\n0.386268 0.113732 0.386268 Zn\n0.113732 0.386268 0.113732 Zn\n0.113732 0.386268 0.386268 Zn\n0.386268 0.113732 0.113732 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.625000 0.125000 0.125000 Fe\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.125000 0.125000 Fe\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Zr",
"Zn",
"Fe"
],
"chemical_system": "Fe-Zn-Zr",
"density": 7.329649009949858,
"density_atomic": 0.06718470827857376,
"volume": 684.6796120519899,
"volume_molar": 8.963558694085382,
"formula_full": "Zr2 Zn40 Fe4",
"formula_reduced": "Zr(Zn10Fe)2",
"formula_anonymous": "AB2C20",
"energy": -107.49569773999998,
"energy_per_atom": -2.336862994347826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.49569773999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4875479,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.158000Z",
"spacegroup": 227
},
{
"id": "mp-1195710",
"created_at": "2022-09-04T14:41:56.468937Z",
"structure_string": "Zr2 Zn40 Cu4\n1.0\n0.000000 7.020631 7.020631\n7.020631 0.000000 7.020631\n7.020631 7.020631 0.000000\nZr Zn Cu\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Zr\n0.567048 0.304387 0.304387 Zn\n0.304387 0.567048 0.824178 Zn\n0.304387 0.824178 0.567048 Zn\n0.824178 0.304387 0.304387 Zn\n0.304387 0.304387 0.567048 Zn\n0.567048 0.824178 0.304387 Zn\n0.824178 0.567048 0.304387 Zn\n0.304387 0.304387 0.824178 Zn\n0.304387 0.567048 0.304387 Zn\n0.824178 0.304387 0.567048 Zn\n0.567048 0.304387 0.824178 Zn\n0.304387 0.824178 0.304387 Zn\n0.682952 0.945613 0.945613 Zn\n0.945613 0.682952 0.425822 Zn\n0.945613 0.425822 0.682952 Zn\n0.425822 0.945613 0.945613 Zn\n0.945613 0.945613 0.682952 Zn\n0.682952 0.425822 0.945613 Zn\n0.425822 0.682952 0.945613 Zn\n0.945613 0.945613 0.425822 Zn\n0.945613 0.682952 0.945613 Zn\n0.425822 0.945613 0.682952 Zn\n0.682952 0.945613 0.425822 Zn\n0.945613 0.425822 0.945613 Zn\n0.859991 0.859991 0.140009 Zn\n0.140009 0.140009 0.859991 Zn\n0.859991 0.140009 0.859991 Zn\n0.140009 0.859991 0.140009 Zn\n0.140009 0.859991 0.859991 Zn\n0.859991 0.140009 0.140009 Zn\n0.390009 0.390009 0.109991 Zn\n0.109991 0.109991 0.390009 Zn\n0.390009 0.109991 0.390009 Zn\n0.109991 0.390009 0.109991 Zn\n0.109991 0.390009 0.390009 Zn\n0.390009 0.109991 0.109991 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.625000 0.125000 0.125000 Cu\n0.125000 0.625000 0.125000 Cu\n0.125000 0.125000 0.625000 Cu\n0.125000 0.125000 0.125000 Cu\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Zr",
"Zn",
"Cu"
],
"chemical_system": "Cu-Zn-Zr",
"density": 7.325146687146612,
"density_atomic": 0.06646597714088014,
"volume": 692.0834083654438,
"volume_molar": 9.060486310515792,
"formula_full": "Zr2 Zn40 Cu4",
"formula_reduced": "Zr(Zn10Cu)2",
"formula_anonymous": "AB2C20",
"energy": -89.19364843,
"energy_per_atom": -1.938992357173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.19364843,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.475000Z",
"spacegroup": 227
},
{
"id": "mp-1195250",
"created_at": "2022-09-04T14:44:12.482406Z",
"structure_string": "Zr2 Zn40 Co4\n1.0\n0.000000 6.960291 6.960291\n6.960291 0.000000 6.960291\n6.960291 6.960291 0.000000\nZr Zn Co\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Zr\n0.568536 0.300852 0.300852 Zn\n0.300852 0.568536 0.829761 Zn\n0.300852 0.829761 0.568536 Zn\n0.829761 0.300852 0.300852 Zn\n0.300852 0.300852 0.568536 Zn\n0.568536 0.829761 0.300852 Zn\n0.829761 0.568536 0.300852 Zn\n0.300852 0.300852 0.829761 Zn\n0.300852 0.568536 0.300852 Zn\n0.829761 0.300852 0.568536 Zn\n0.568536 0.300852 0.829761 Zn\n0.300852 0.829761 0.300852 Zn\n0.681464 0.949148 0.949148 Zn\n0.949148 0.681464 0.420239 Zn\n0.949148 0.420239 0.681464 Zn\n0.420239 0.949148 0.949148 Zn\n0.949148 0.949148 0.681464 Zn\n0.681464 0.420239 0.949148 Zn\n0.420239 0.681464 0.949148 Zn\n0.949148 0.949148 0.420239 Zn\n0.949148 0.681464 0.949148 Zn\n0.420239 0.949148 0.681464 Zn\n0.681464 0.949148 0.420239 Zn\n0.949148 0.420239 0.949148 Zn\n0.863313 0.863313 0.136687 Zn\n0.136687 0.136687 0.863313 Zn\n0.863313 0.136687 0.863313 Zn\n0.136687 0.863313 0.136687 Zn\n0.136687 0.863313 0.863313 Zn\n0.863313 0.136687 0.136687 Zn\n0.386687 0.386687 0.113313 Zn\n0.113313 0.113313 0.386687 Zn\n0.386687 0.113313 0.386687 Zn\n0.113313 0.386687 0.113313 Zn\n0.113313 0.386687 0.386687 Zn\n0.386687 0.113313 0.113313 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.625000 0.125000 0.125000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.125000 0.125000 0.125000 Co\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Zr",
"Zn",
"Co"
],
"chemical_system": "Co-Zn-Zr",
"density": 7.471879997676252,
"density_atomic": 0.06820962223996539,
"volume": 674.3916545699277,
"volume_molar": 8.828872763455221,
"formula_full": "Zr2 Zn40 Co4",
"formula_reduced": "Zr(Zn10Co)2",
"formula_anonymous": "AB2C20",
"energy": -103.75375385,
"energy_per_atom": -2.2555163880434783,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.75375385,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0208129,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.471000Z",
"spacegroup": 227
},
{
"id": "mp-570276",
"created_at": "2022-09-04T14:39:45.655588Z",
"structure_string": "Zr1 Zn1\n1.0\n3.344994 0.000000 0.000000\n0.000000 3.344994 0.000000\n0.000000 0.000000 3.344994\nZr Zn\n1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Zr",
"Zn"
],
"chemical_system": "Zn-Zr",
"density": 6.94938438756032,
"density_atomic": 0.05343723352256186,
"volume": 37.427087222911254,
"volume_molar": 11.269559374658455,
"formula_full": "Zr1 Zn1",
"formula_reduced": "ZrZn",
"formula_anonymous": "AB",
"energy": -10.38182473,
"energy_per_atom": -5.190912365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.38182473,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016665,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.733000Z",
"spacegroup": 221
},
{
"id": "mp-614444",
"created_at": "2022-09-04T14:43:24.864710Z",
"structure_string": "Zr1 Zn1\n1.0\n0.000000 2.754150 2.754150\n2.754150 0.000000 2.754150\n2.754150 2.754150 0.000000\nZr Zn\n1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Zr",
"Zn"
],
"chemical_system": "Zn-Zr",
"density": 6.225003484884548,
"density_atomic": 0.04786711258856088,
"volume": 41.78234056419675,
"volume_molar": 12.580956807992534,
"formula_full": "Zr1 Zn1",
"formula_reduced": "ZrZn",
"formula_anonymous": "AB",
"energy": -9.52112894,
"energy_per_atom": -4.76056447,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.52112894,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.099000Z",
"spacegroup": 225
},
{
"id": "mp-18778",
"created_at": "2022-09-04T14:43:18.995613Z",
"structure_string": "Zr4 W8 O32\n1.0\n9.364353 0.000000 0.000000\n0.000000 9.364353 0.000000\n0.000000 0.000000 9.364353\nZr W O\n4 8 32\ndirect\n0.001572 0.001572 0.001572 Zr\n0.498428 0.998428 0.501572 Zr\n0.501572 0.498428 0.998428 Zr\n0.998428 0.501572 0.498428 Zr\n0.654910 0.845090 0.154910 W\n0.845090 0.154910 0.654910 W\n0.154910 0.654910 0.845090 W\n0.345090 0.345090 0.345090 W\n0.599104 0.599104 0.599104 W\n0.900896 0.400896 0.099104 W\n0.099104 0.900896 0.400896 W\n0.400896 0.099104 0.900896 W\n0.762909 0.737091 0.262909 O\n0.737091 0.262909 0.762909 O\n0.262909 0.762909 0.737091 O\n0.237091 0.237091 0.237091 O\n0.510727 0.989273 0.010727 O\n0.989273 0.010727 0.510727 O\n0.010727 0.510727 0.989273 O\n0.489273 0.489273 0.489273 O\n0.714005 0.432555 0.054611 O\n0.214005 0.067445 0.945389 O\n0.285995 0.932555 0.445389 O\n0.067445 0.945389 0.214005 O\n0.204868 0.441255 0.446976 O\n0.446976 0.204868 0.441255 O\n0.441255 0.446976 0.204868 O\n0.058745 0.553024 0.704868 O\n0.946976 0.295132 0.558745 O\n0.558745 0.946976 0.295132 O\n0.053024 0.795132 0.941255 O\n0.553024 0.704868 0.058745 O\n0.941255 0.053024 0.795132 O\n0.704868 0.058745 0.553024 O\n0.795132 0.941255 0.053024 O\n0.295132 0.558745 0.946976 O\n0.785995 0.567445 0.554611 O\n0.554611 0.785995 0.567445 O\n0.567445 0.554611 0.785995 O\n0.932555 0.445389 0.285995 O\n0.054611 0.714005 0.432555 O\n0.432555 0.054611 0.714005 O\n0.945389 0.214005 0.067445 O\n0.445389 0.285995 0.932555 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Zr",
"W",
"O"
],
"chemical_system": "O-W-Zr",
"density": 4.747219103495827,
"density_atomic": 0.053582052653439766,
"volume": 821.1704819258239,
"volume_molar": 11.239100522987155,
"formula_full": "Zr4 W8 O32",
"formula_reduced": "Zr(WO4)2",
"formula_anonymous": "AB2C8",
"energy": -408.6270341,
"energy_per_atom": -9.286978047727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.1390341,
"band_gap": 3.6052,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000534,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.153000Z",
"spacegroup": 198
}
]
}