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=chemical_system&page=10127",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=10125",
"results": [
{
"id": "mp-1022975",
"created_at": "2022-09-04T14:41:09.068383Z",
"structure_string": "Na2 Mg12 Mn2\n1.0\n5.081427 0.000000 0.000000\n0.000000 6.457504 0.000000\n0.000000 0.000000 10.950848\nNa Mg Mn\n2 12 2\ndirect\n0.500000 0.500000 0.834172 Na\n0.500000 0.000000 0.334172 Na\n0.500000 0.250149 0.082714 Mg\n0.500000 0.749851 0.082714 Mg\n0.000000 0.240238 0.915292 Mg\n0.000000 0.759762 0.915292 Mg\n0.000000 0.500000 0.170376 Mg\n0.000000 0.500000 0.664448 Mg\n0.500000 0.750149 0.582714 Mg\n0.500000 0.249851 0.582714 Mg\n0.000000 0.740238 0.415292 Mg\n0.000000 0.259762 0.415292 Mg\n0.000000 0.000000 0.670376 Mg\n0.000000 0.000000 0.164448 Mg\n0.500000 0.500000 0.334996 Mn\n0.500000 0.000000 0.834996 Mn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Mn"
],
"chemical_system": "Mg-Mn-Na",
"density": 2.0680411617136323,
"density_atomic": 0.04452683815380096,
"volume": 359.3338459096087,
"volume_molar": 13.524743749373838,
"formula_full": "Na2 Mg12 Mn2",
"formula_reduced": "NaMg6Mn",
"formula_anonymous": "ABC6",
"energy": -37.27606731,
"energy_per_atom": -2.329754206875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.27606731,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9518504,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.606000Z",
"spacegroup": 38
},
{
"id": "mp-1038043",
"created_at": "2022-09-04T14:43:58.265038Z",
"structure_string": "Na1 Mg30 Mn1 O32\n1.0\n8.554087 0.000000 0.000000\n0.000000 8.554087 0.000000\n0.000000 0.000000 8.503884\nNa Mg Mn O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252815 0.000000 0.252513 Mg\n0.252815 0.000000 0.747487 Mg\n0.747185 0.000000 0.252513 Mg\n0.747185 0.000000 0.747487 Mg\n0.250211 0.500000 0.250947 Mg\n0.250211 0.500000 0.749053 Mg\n0.749789 0.500000 0.250947 Mg\n0.749789 0.500000 0.749053 Mg\n0.000000 0.252815 0.252513 Mg\n0.000000 0.252815 0.747487 Mg\n0.500000 0.250211 0.250947 Mg\n0.500000 0.250211 0.749053 Mg\n0.000000 0.747185 0.252513 Mg\n0.000000 0.747185 0.747487 Mg\n0.500000 0.749789 0.250947 Mg\n0.500000 0.749789 0.749053 Mg\n0.251099 0.251099 0.000000 Mg\n0.248928 0.248928 0.500000 Mg\n0.748901 0.251099 0.000000 Mg\n0.751072 0.248928 0.500000 Mg\n0.251099 0.748901 0.000000 Mg\n0.248928 0.751072 0.500000 Mg\n0.748901 0.748901 0.000000 Mg\n0.751072 0.751072 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.250602 0.000000 O\n0.000000 0.261539 0.500000 O\n0.500000 0.249857 0.000000 O\n0.500000 0.251948 0.500000 O\n0.000000 0.749398 0.000000 O\n0.000000 0.738461 0.500000 O\n0.500000 0.750143 0.000000 O\n0.500000 0.748052 0.500000 O\n0.249155 0.249155 0.249282 O\n0.249155 0.249155 0.750718 O\n0.750845 0.249155 0.249282 O\n0.750845 0.249155 0.750718 O\n0.249155 0.750845 0.249282 O\n0.249155 0.750845 0.750718 O\n0.750845 0.750845 0.249282 O\n0.750845 0.750845 0.750718 O\n0.000000 0.000000 0.227160 O\n0.000000 0.000000 0.772840 O\n0.500000 0.000000 0.246805 O\n0.500000 0.000000 0.753195 O\n0.000000 0.500000 0.246805 O\n0.000000 0.500000 0.753195 O\n0.500000 0.500000 0.248826 O\n0.500000 0.500000 0.751174 O\n0.250602 0.000000 0.000000 O\n0.261539 0.000000 0.500000 O\n0.749398 0.000000 0.000000 O\n0.738461 0.000000 0.500000 O\n0.249857 0.500000 0.000000 O\n0.251948 0.500000 0.500000 O\n0.750143 0.500000 0.000000 O\n0.748052 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-Na-O",
"density": 3.5200476186609357,
"density_atomic": 0.10285261088750282,
"volume": 622.2496390490401,
"volume_molar": 5.85511705345705,
"formula_full": "Na1 Mg30 Mn1 O32",
"formula_reduced": "NaMg30MnO32",
"formula_anonymous": "ABC30D32",
"energy": -407.40421109,
"energy_per_atom": -6.36569079828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.75221109,
"band_gap": 1.6848,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0038262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.504000Z",
"spacegroup": 123
},
{
"id": "mp-1036130",
"created_at": "2022-09-04T14:44:25.701889Z",
"structure_string": "Na1 Mg14 Mn1 O16\n1.0\n8.524339 0.000000 0.000000\n0.000000 8.524339 0.000000\n0.000000 0.000000 4.326790\nNa Mg Mn O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.251916 0.000000 0.500000 Mg\n0.748084 0.000000 0.500000 Mg\n0.254812 0.500000 0.500000 Mg\n0.745188 0.500000 0.500000 Mg\n0.000000 0.251916 0.500000 Mg\n0.500000 0.254812 0.500000 Mg\n0.000000 0.748084 0.500000 Mg\n0.500000 0.745188 0.500000 Mg\n0.255358 0.255358 0.000000 Mg\n0.744642 0.255358 0.000000 Mg\n0.255358 0.744642 0.000000 Mg\n0.744642 0.744642 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.237202 0.000000 O\n0.500000 0.233483 0.000000 O\n0.000000 0.762798 0.000000 O\n0.500000 0.766517 0.000000 O\n0.248504 0.248504 0.500000 O\n0.751496 0.248504 0.500000 O\n0.248504 0.751496 0.500000 O\n0.751496 0.751496 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.237202 0.000000 0.000000 O\n0.762798 0.000000 0.000000 O\n0.233483 0.500000 0.000000 O\n0.766517 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-Na-O",
"density": 3.560762529342177,
"density_atomic": 0.10178006778688349,
"volume": 314.4034062445759,
"volume_molar": 5.916817399463435,
"formula_full": "Na1 Mg14 Mn1 O16",
"formula_reduced": "NaMg14MnO16",
"formula_anonymous": "ABC14D16",
"energy": -204.27022809,
"energy_per_atom": -6.3834446278125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.61022809,
"band_gap": 0.4718,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0024757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.867000Z",
"spacegroup": 123
},
{
"id": "mp-1032451",
"created_at": "2022-09-04T14:44:11.543083Z",
"structure_string": "Na1 Mg6 Mn1 O8\n1.0\n8.598298 0.000000 0.000000\n0.000000 4.297135 0.000000\n0.000000 0.000000 4.297135\nNa Mg Mn O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248371 0.000000 0.500000 Mg\n0.751629 0.000000 0.500000 Mg\n0.248371 0.500000 0.000000 Mg\n0.751629 0.500000 -0.000000 Mg\n0.000000 0.000000 -0.000000 Mn\n0.238492 0.000000 0.000000 O\n0.761508 -0.000000 -0.000000 O\n0.264522 0.500000 0.500000 O\n0.735478 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": [
"Na",
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-Na-O",
"density": 3.6788869017500696,
"density_atomic": 0.10077423133030468,
"volume": 158.7707471323426,
"volume_molar": 5.9758736737583344,
"formula_full": "Na1 Mg6 Mn1 O8",
"formula_reduced": "NaMg6MnO8",
"formula_anonymous": "ABC6D8",
"energy": -103.03268354,
"energy_per_atom": -6.43954272125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.86868354,
"band_gap": 0.6123000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.631000Z",
"spacegroup": 123
},
{
"id": "mp-1036133",
"created_at": "2022-09-04T14:44:58.315568Z",
"structure_string": "Na1 Mg14 Mn1 O16\n1.0\n4.302950 0.000000 0.000000\n0.000000 8.496760 0.000000\n0.000000 0.000000 8.585929\nNa Mg Mn O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.744072 0.000000 Mg\n0.500000 0.255928 0.000000 Mg\n0.500000 0.748033 0.500000 Mg\n0.500000 0.251967 0.500000 Mg\n0.500000 0.000000 0.748392 Mg\n0.500000 0.500000 0.752590 Mg\n0.500000 0.000000 0.251608 Mg\n0.500000 0.500000 0.247410 Mg\n0.000000 0.745963 0.747509 Mg\n0.000000 0.254037 0.747509 Mg\n0.000000 0.745963 0.252491 Mg\n0.000000 0.254037 0.252491 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.751475 O\n0.000000 0.500000 0.736981 O\n0.000000 0.000000 0.248525 O\n0.000000 0.500000 0.263019 O\n0.500000 0.751609 0.751411 O\n0.500000 0.248391 0.751411 O\n0.500000 0.751609 0.248589 O\n0.500000 0.248391 0.248589 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.773255 0.000000 O\n0.000000 0.226745 0.000000 O\n0.000000 0.754562 0.500000 O\n0.000000 0.245438 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-Na-O",
"density": 3.566344641629207,
"density_atomic": 0.10193962567997131,
"volume": 313.9112958925376,
"volume_molar": 5.907556281308973,
"formula_full": "Na1 Mg14 Mn1 O16",
"formula_reduced": "NaMg14MnO16",
"formula_anonymous": "ABC14D16",
"energy": -204.73578238,
"energy_per_atom": -6.397993199375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.07578238,
"band_gap": 0.9006999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.006081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.403000Z",
"spacegroup": 47
},
{
"id": "mp-1038011",
"created_at": "2022-09-04T14:42:07.216480Z",
"structure_string": "Na1 Mg30 Mn1 O32\n1.0\n8.512298 0.000000 0.000000\n0.000000 8.512298 0.000000\n0.000000 0.000000 8.585830\nNa Mg Mn O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253931 0.253931 0.000000 Mg\n0.253931 0.746069 0.000000 Mg\n0.746069 0.253931 0.000000 Mg\n0.746069 0.746069 0.000000 Mg\n0.251136 0.251136 0.500000 Mg\n0.251136 0.748864 0.500000 Mg\n0.748864 0.251136 0.500000 Mg\n0.748864 0.748864 0.500000 Mg\n0.000000 0.250427 0.253495 Mg\n0.000000 0.749573 0.253495 Mg\n0.500000 0.251820 0.249400 Mg\n0.500000 0.748180 0.249400 Mg\n0.000000 0.250427 0.746505 Mg\n0.000000 0.749573 0.746505 Mg\n0.500000 0.251820 0.750600 Mg\n0.500000 0.748180 0.750600 Mg\n0.250427 0.000000 0.253495 Mg\n0.251820 0.500000 0.249400 Mg\n0.749573 0.000000 0.253495 Mg\n0.748180 0.500000 0.249400 Mg\n0.250427 0.000000 0.746505 Mg\n0.251820 0.500000 0.750600 Mg\n0.749573 0.000000 0.746505 Mg\n0.748180 0.500000 0.750600 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.257436 O\n0.000000 0.500000 0.249318 O\n0.500000 0.000000 0.249318 O\n0.500000 0.500000 0.262746 O\n0.000000 0.000000 0.742564 O\n0.000000 0.500000 0.750682 O\n0.500000 0.000000 0.750682 O\n0.500000 0.500000 0.737254 O\n0.249264 0.249264 0.248837 O\n0.249264 0.750736 0.248837 O\n0.750736 0.249264 0.248837 O\n0.750736 0.750736 0.248837 O\n0.249264 0.249264 0.751163 O\n0.249264 0.750736 0.751163 O\n0.750736 0.249264 0.751163 O\n0.750736 0.750736 0.751163 O\n0.000000 0.235800 0.000000 O\n0.000000 0.764200 0.000000 O\n0.500000 0.234859 0.000000 O\n0.500000 0.765141 0.000000 O\n0.000000 0.250274 0.500000 O\n0.000000 0.749726 0.500000 O\n0.500000 0.247162 0.500000 O\n0.500000 0.752838 0.500000 O\n0.235800 0.000000 0.000000 O\n0.234859 0.500000 0.000000 O\n0.764200 0.000000 0.000000 O\n0.765141 0.500000 0.000000 O\n0.250274 0.000000 0.500000 O\n0.247162 0.500000 0.500000 O\n0.749726 0.000000 0.500000 O\n0.752838 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-Na-O",
"density": 3.520766867680524,
"density_atomic": 0.10287362669397963,
"volume": 622.1225211626121,
"volume_molar": 5.8539209256364515,
"formula_full": "Na1 Mg30 Mn1 O32",
"formula_reduced": "NaMg30MnO32",
"formula_anonymous": "ABC30D32",
"energy": -407.05060186,
"energy_per_atom": -6.3601656540625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.39860186,
"band_gap": 1.5134,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0038835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.916000Z",
"spacegroup": 123
},
{
"id": "mp-1032433",
"created_at": "2022-09-04T14:40:12.784901Z",
"structure_string": "Na1 Mg6 Mn1 O8\n1.0\n8.501438 0.000000 0.000000\n0.000000 4.332310 0.000000\n0.000000 0.000000 4.332310\nNa Mg Mn O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259300 0.000000 0.500000 Mg\n0.740700 0.000000 0.500000 Mg\n0.259300 0.500000 0.000000 Mg\n0.740700 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.225576 0.000000 0.000000 O\n0.774424 0.000000 0.000000 O\n0.246003 0.500000 0.500000 O\n0.753997 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": [
"Na",
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-Na-O",
"density": 3.6606270362968765,
"density_atomic": 0.10027404636828126,
"volume": 159.5627241493381,
"volume_molar": 6.005682405477283,
"formula_full": "Na1 Mg6 Mn1 O8",
"formula_reduced": "NaMg6MnO8",
"formula_anonymous": "ABC6D8",
"energy": -103.22852397,
"energy_per_atom": -6.451782748125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.06452397,
"band_gap": 2.9349000000000007,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.632000Z",
"spacegroup": 123
},
{
"id": "mp-1028054",
"created_at": "2022-09-04T14:41:20.710943Z",
"structure_string": "Mg14 Mn1 Nb1\n1.0\n6.313381 0.000000 -0.000000\n-3.156690 5.467548 0.000000\n0.000000 0.000000 9.979890\nMg Mn Nb\n14 1 1\ndirect\n0.166628 0.833314 0.125000 Mg\n0.170156 0.835078 0.625000 Mg\n0.666686 0.333372 0.125000 Mg\n0.664922 0.329844 0.625000 Mg\n0.666686 0.833314 0.125000 Mg\n0.664922 0.835078 0.625000 Mg\n0.327410 0.172590 0.375606 Mg\n0.327410 0.172590 0.874394 Mg\n0.327410 0.654821 0.375606 Mg\n0.327410 0.654821 0.874394 Mg\n0.845179 0.172590 0.375606 Mg\n0.845179 0.172590 0.874394 Mg\n0.833333 0.666667 0.376550 Mg\n0.833333 0.666667 0.873450 Mg\n0.166667 0.333333 0.125000 Mn\n0.166667 0.333333 0.625000 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Nb"
],
"chemical_system": "Mg-Mn-Nb",
"density": 2.3528290949489077,
"density_atomic": 0.04644507033006371,
"volume": 344.4929652661816,
"volume_molar": 12.966157047892104,
"formula_full": "Mg14 Mn1 Nb1",
"formula_reduced": "Mg14MnNb",
"formula_anonymous": "ABC14",
"energy": -39.60262321,
"energy_per_atom": -2.475163950625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.60262321,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2391993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.930000Z",
"spacegroup": 187
},
{
"id": "mp-1023012",
"created_at": "2022-09-04T14:45:36.213794Z",
"structure_string": "Mg12 Mn2 Nb2\n1.0\n4.827287 0.000000 0.000000\n0.000000 6.046905 0.000000\n0.000000 0.000000 11.065508\nMg Mn Nb\n12 2 2\ndirect\n0.000000 0.258839 0.079645 Mg\n0.000000 0.741161 0.079645 Mg\n0.000000 0.000000 0.328279 Mg\n0.500000 0.742380 0.423644 Mg\n0.500000 0.257620 0.423644 Mg\n0.500000 0.000000 0.168816 Mg\n0.000000 0.758839 0.579645 Mg\n0.000000 0.241161 0.579645 Mg\n0.000000 0.500000 0.828279 Mg\n0.500000 0.242380 0.923644 Mg\n0.500000 0.757620 0.923644 Mg\n0.500000 0.500000 0.668816 Mg\n0.000000 0.500000 0.305940 Mn\n0.000000 0.000000 0.805940 Mn\n0.500000 0.500000 0.190388 Nb\n0.500000 0.000000 0.690388 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Nb"
],
"chemical_system": "Mg-Mn-Nb",
"density": 3.019517827532943,
"density_atomic": 0.0495350220326929,
"volume": 323.0037929414883,
"volume_molar": 12.157339419422106,
"formula_full": "Mg12 Mn2 Nb2",
"formula_reduced": "Mg6MnNb",
"formula_anonymous": "ABC6",
"energy": -54.66632524,
"energy_per_atom": -3.4166453275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.66632524,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0018461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.854000Z",
"spacegroup": 38
},
{
"id": "mp-1028064",
"created_at": "2022-09-04T14:41:36.104771Z",
"structure_string": "Mg14 Mn1 Nb1\n1.0\n6.334217 0.062817 0.000000\n-3.112708 5.391367 0.000000\n0.000000 0.000000 10.026513\nMg Mn Nb\n14 1 1\ndirect\n0.167186 0.333592 0.625000 Mg\n0.166997 0.833498 0.625000 Mg\n0.663569 0.334190 0.125000 Mg\n0.665592 0.332780 0.625000 Mg\n0.663569 0.829378 0.125000 Mg\n0.665592 0.832811 0.625000 Mg\n0.328398 0.162472 0.365792 Mg\n0.328398 0.162472 0.884208 Mg\n0.328398 0.665927 0.365792 Mg\n0.328398 0.665927 0.884208 Mg\n0.841358 0.170679 0.368884 Mg\n0.841358 0.170679 0.881116 Mg\n0.841737 0.670869 0.371213 Mg\n0.841737 0.670869 0.878787 Mg\n0.169848 0.334924 0.125000 Mn\n0.157869 0.828934 0.125000 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Nb"
],
"chemical_system": "Mg-Mn-Nb",
"density": 2.353691096581794,
"density_atomic": 0.0464620863243618,
"volume": 344.3668002401047,
"volume_molar": 12.961408400729452,
"formula_full": "Mg14 Mn1 Nb1",
"formula_reduced": "Mg14MnNb",
"formula_anonymous": "ABC14",
"energy": -39.83369408,
"energy_per_atom": -2.48960588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.83369408,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2499822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.605000Z",
"spacegroup": 38
},
{
"id": "mp-1022983",
"created_at": "2022-09-04T14:42:26.156947Z",
"structure_string": "Mg12 Mn2 Nb2\n1.0\n4.935180 0.000000 0.000000\n0.000000 5.985992 0.000000\n0.000000 0.000000 10.982359\nMg Mn Nb\n12 2 2\ndirect\n0.500000 0.251225 0.421283 Mg\n0.500000 0.748775 0.421283 Mg\n0.000000 0.747070 0.086728 Mg\n0.000000 0.252930 0.086728 Mg\n0.000000 0.000000 0.320929 Mg\n0.000000 0.500000 0.325289 Mg\n0.500000 0.751225 0.921283 Mg\n0.500000 0.248775 0.921283 Mg\n0.000000 0.247070 0.586728 Mg\n0.000000 0.752930 0.586728 Mg\n0.000000 0.500000 0.820929 Mg\n0.000000 0.000000 0.825289 Mg\n0.500000 0.000000 0.164468 Mn\n0.500000 0.500000 0.664468 Mn\n0.500000 0.500000 0.173287 Nb\n0.500000 0.000000 0.673287 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Nb"
],
"chemical_system": "Mg-Mn-Nb",
"density": 3.006148668464902,
"density_atomic": 0.04931570172169641,
"volume": 324.4402784795174,
"volume_molar": 12.211406407607829,
"formula_full": "Mg12 Mn2 Nb2",
"formula_reduced": "Mg6MnNb",
"formula_anonymous": "ABC6",
"energy": -53.90590491,
"energy_per_atom": -3.369119056875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.90590491,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0895082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.001000Z",
"spacegroup": 38
},
{
"id": "mp-1037821",
"created_at": "2022-09-04T14:46:42.111584Z",
"structure_string": "Mg30 Mn1 Nb1 O32\n1.0\n8.565594 0.000000 0.000000\n0.000000 8.565594 0.000000\n0.000000 0.000000 8.564999\nMg Mn Nb O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249012 0.249012 0.000000 Mg\n0.750988 0.249012 0.000000 Mg\n0.249012 0.750988 0.000000 Mg\n0.750988 0.750988 0.000000 Mg\n0.249967 0.249967 0.500000 Mg\n0.750033 0.249967 0.500000 Mg\n0.249967 0.750033 0.500000 Mg\n0.750033 0.750033 0.500000 Mg\n0.250693 0.000000 0.250673 Mg\n0.749307 0.000000 0.250673 Mg\n0.248263 0.500000 0.251608 Mg\n0.751737 0.500000 0.251608 Mg\n0.250693 0.000000 0.749327 Mg\n0.749307 0.000000 0.749327 Mg\n0.248263 0.500000 0.748392 Mg\n0.751737 0.500000 0.748392 Mg\n0.000000 0.250693 0.250673 Mg\n0.500000 0.248263 0.251608 Mg\n0.000000 0.749307 0.250673 Mg\n0.500000 0.751737 0.251608 Mg\n0.000000 0.250693 0.749327 Mg\n0.500000 0.248263 0.748392 Mg\n0.000000 0.749307 0.749327 Mg\n0.500000 0.751737 0.748392 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.256310 O\n0.500000 0.000000 0.251863 O\n0.000000 0.500000 0.251863 O\n0.500000 0.500000 0.262209 O\n0.000000 0.000000 0.743690 O\n0.500000 0.000000 0.748137 O\n0.000000 0.500000 0.748137 O\n0.500000 0.500000 0.737791 O\n0.250041 0.250041 0.249453 O\n0.749959 0.250041 0.249453 O\n0.250041 0.749959 0.249453 O\n0.749959 0.749959 0.249453 O\n0.250041 0.250041 0.750547 O\n0.749959 0.250041 0.750547 O\n0.250041 0.749959 0.750547 O\n0.749959 0.749959 0.750547 O\n0.254767 0.000000 0.000000 O\n0.745233 0.000000 0.000000 O\n0.238281 0.500000 0.000000 O\n0.761719 0.500000 0.000000 O\n0.250381 0.000000 0.500000 O\n0.749619 0.000000 0.500000 O\n0.248842 0.500000 0.500000 O\n0.751158 0.500000 0.500000 O\n0.000000 0.254767 0.000000 O\n0.500000 0.238281 0.000000 O\n0.000000 0.745233 0.000000 O\n0.500000 0.761719 0.000000 O\n0.000000 0.250381 0.500000 O\n0.500000 0.248842 0.500000 O\n0.000000 0.749619 0.500000 O\n0.500000 0.751158 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Nb",
"O"
],
"chemical_system": "Mg-Mn-Nb-O",
"density": 3.6702978499486094,
"density_atomic": 0.10184452488228295,
"volume": 628.4088425369399,
"volume_molar": 5.913072663415824,
"formula_full": "Mg30 Mn1 Nb1 O32",
"formula_reduced": "Mg30MnNbO32",
"formula_anonymous": "ABC30D32",
"energy": -414.01819342,
"energy_per_atom": -6.4690342721875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.36619342,
"band_gap": 0.3684000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0052051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.129000Z",
"spacegroup": 123
}
]
}