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=1755",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=1753",
"results": [
{
"id": "mp-1038484",
"created_at": "2022-09-04T14:42:40.867900Z",
"structure_string": "Mg30 Cd1 C1 O32\n1.0\n8.555300 0.000000 0.000000\n0.000000 8.555300 0.000000\n0.000000 0.000000 8.557358\nMg Cd C O\n30 1 1 32\ndirect\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\n0.253793 0.253793 0.000000 Mg\n0.253793 0.746207 0.000000 Mg\n0.746207 0.253793 0.000000 Mg\n0.746207 0.746207 0.000000 Mg\n0.250097 0.250097 0.500000 Mg\n0.250097 0.749903 0.500000 Mg\n0.749903 0.250097 0.500000 Mg\n0.749903 0.749903 0.500000 Mg\n0.000000 0.252230 0.251896 Mg\n0.000000 0.747770 0.251896 Mg\n0.500000 0.251599 0.248270 Mg\n0.500000 0.748401 0.248270 Mg\n0.000000 0.252230 0.748104 Mg\n0.000000 0.747770 0.748104 Mg\n0.500000 0.251599 0.751730 Mg\n0.500000 0.748401 0.751730 Mg\n0.252230 0.000000 0.251896 Mg\n0.251599 0.500000 0.248270 Mg\n0.747770 0.000000 0.251896 Mg\n0.748401 0.500000 0.248270 Mg\n0.252230 0.000000 0.748104 Mg\n0.251599 0.500000 0.751730 Mg\n0.747770 0.000000 0.748104 Mg\n0.748401 0.500000 0.751730 Mg\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.263846 O\n0.000000 0.500000 0.251180 O\n0.500000 0.000000 0.251180 O\n0.500000 0.500000 0.251951 O\n0.000000 0.000000 0.736154 O\n0.000000 0.500000 0.748820 O\n0.500000 0.000000 0.748820 O\n0.500000 0.500000 0.748049 O\n0.249897 0.249897 0.249147 O\n0.249897 0.750103 0.249147 O\n0.750103 0.249897 0.249147 O\n0.750103 0.750103 0.249147 O\n0.249897 0.249897 0.750853 O\n0.249897 0.750103 0.750853 O\n0.750103 0.249897 0.750853 O\n0.750103 0.750103 0.750853 O\n0.000000 0.264147 0.000000 O\n0.000000 0.735853 0.000000 O\n0.500000 0.249857 0.000000 O\n0.500000 0.750143 0.000000 O\n0.000000 0.251638 0.500000 O\n0.000000 0.748362 0.500000 O\n0.500000 0.250779 0.500000 O\n0.500000 0.749221 0.500000 O\n0.264147 0.000000 0.000000 O\n0.249857 0.500000 0.000000 O\n0.735853 0.000000 0.000000 O\n0.750143 0.500000 0.000000 O\n0.251638 0.000000 0.500000 O\n0.250779 0.500000 0.500000 O\n0.748362 0.000000 0.500000 O\n0.749221 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Cd",
"C",
"O"
],
"chemical_system": "C-Cd-Mg-O",
"density": 3.6203229358657647,
"density_atomic": 0.1021809148117237,
"volume": 626.3400569267263,
"volume_molar": 5.893606228811186,
"formula_full": "Mg30 Cd1 C1 O32",
"formula_reduced": "Mg30CdCO32",
"formula_anonymous": "ABC30D32",
"energy": -397.24295967,
"energy_per_atom": -6.20692124484375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.25895967,
"band_gap": 3.1379,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0060673,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.296000Z",
"spacegroup": 123
},
{
"id": "mp-1038009",
"created_at": "2022-09-04T14:42:44.126548Z",
"structure_string": "Sr1 Ca1 Mg30 O32\n1.0\n8.644063 0.000000 0.000000\n0.000000 8.644063 0.000000\n0.000000 0.000000 8.635475\nSr Ca Mg O\n1 1 30 32\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Ca\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\n0.248029 0.248029 0.000000 Mg\n0.751971 0.248029 0.000000 Mg\n0.248029 0.751971 0.000000 Mg\n0.751971 0.751971 0.000000 Mg\n0.249813 0.249813 0.500000 Mg\n0.750187 0.249813 0.500000 Mg\n0.249813 0.750187 0.500000 Mg\n0.750187 0.750187 0.500000 Mg\n0.252654 0.000000 0.253419 Mg\n0.747346 0.000000 0.253419 Mg\n0.245082 0.500000 0.255266 Mg\n0.754918 0.500000 0.255266 Mg\n0.252654 0.000000 0.746581 Mg\n0.747346 0.000000 0.746581 Mg\n0.245082 0.500000 0.744734 Mg\n0.754918 0.500000 0.744734 Mg\n0.000000 0.252654 0.253419 Mg\n0.500000 0.245082 0.255266 Mg\n0.000000 0.747346 0.253419 Mg\n0.500000 0.754918 0.255266 Mg\n0.000000 0.252654 0.746581 Mg\n0.500000 0.245082 0.744734 Mg\n0.000000 0.747346 0.746581 Mg\n0.500000 0.754918 0.744734 Mg\n0.000000 0.000000 0.262552 O\n0.500000 0.000000 0.255924 O\n0.000000 0.500000 0.255924 O\n0.500000 0.500000 0.270250 O\n0.000000 0.000000 0.737448 O\n0.500000 0.000000 0.744076 O\n0.000000 0.500000 0.744076 O\n0.500000 0.500000 0.729750 O\n0.250123 0.250123 0.249833 O\n0.749877 0.250123 0.249833 O\n0.250123 0.749877 0.249833 O\n0.749877 0.749877 0.249833 O\n0.250123 0.250123 0.750167 O\n0.749877 0.250123 0.750167 O\n0.250123 0.749877 0.750167 O\n0.749877 0.749877 0.750167 O\n0.259378 0.000000 0.000000 O\n0.740622 0.000000 0.000000 O\n0.231227 0.500000 0.000000 O\n0.768773 0.500000 0.000000 O\n0.251315 0.000000 0.500000 O\n0.748685 0.000000 0.500000 O\n0.246654 0.500000 0.500000 O\n0.753346 0.500000 0.500000 O\n0.000000 0.259378 0.000000 O\n0.500000 0.231227 0.000000 O\n0.000000 0.740622 0.000000 O\n0.500000 0.768773 0.000000 O\n0.000000 0.251315 0.500000 O\n0.500000 0.246654 0.500000 O\n0.000000 0.748685 0.500000 O\n0.500000 0.753346 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mg",
"O"
],
"chemical_system": "Ca-Mg-O-Sr",
"density": 3.522704007509885,
"density_atomic": 0.09918771736595515,
"volume": 645.2411820696575,
"volume_molar": 6.071458160269165,
"formula_full": "Sr1 Ca1 Mg30 O32",
"formula_reduced": "SrCaMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -402.7078003,
"energy_per_atom": -6.2923093796875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.7238003,
"band_gap": 4.1439,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.003112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.867000Z",
"spacegroup": 123
},
{
"id": "mp-1036672",
"created_at": "2022-09-04T14:42:43.006649Z",
"structure_string": "Sr1 Mg30 Sn1 O32\n1.0\n8.676182 0.000000 0.000000\n0.000000 8.676182 0.000000\n0.000000 0.000000 8.668339\nSr Mg Sn O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Sr\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\n0.249342 0.249342 0.000000 Mg\n0.750658 0.249342 0.000000 Mg\n0.249342 0.750658 0.000000 Mg\n0.750658 0.750658 0.000000 Mg\n0.249974 0.249974 0.500000 Mg\n0.750026 0.249974 0.500000 Mg\n0.249974 0.750026 0.500000 Mg\n0.750026 0.750026 0.500000 Mg\n0.254091 0.000000 0.254605 Mg\n0.745909 0.000000 0.254605 Mg\n0.245199 0.500000 0.255244 Mg\n0.754801 0.500000 0.255244 Mg\n0.254091 0.000000 0.745395 Mg\n0.745909 0.000000 0.745395 Mg\n0.245199 0.500000 0.744756 Mg\n0.754801 0.500000 0.744756 Mg\n0.000000 0.254091 0.254605 Mg\n0.500000 0.245199 0.255244 Mg\n0.000000 0.745909 0.254605 Mg\n0.500000 0.754801 0.255244 Mg\n0.000000 0.254091 0.745395 Mg\n0.500000 0.245199 0.744756 Mg\n0.000000 0.745909 0.745395 Mg\n0.500000 0.754801 0.744756 Mg\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.270023 O\n0.500000 0.000000 0.256653 O\n0.000000 0.500000 0.256653 O\n0.500000 0.500000 0.270300 O\n0.000000 0.000000 0.729977 O\n0.500000 0.000000 0.743347 O\n0.000000 0.500000 0.743347 O\n0.500000 0.500000 0.729700 O\n0.249901 0.249901 0.249431 O\n0.750099 0.249901 0.249431 O\n0.249901 0.750099 0.249431 O\n0.750099 0.750099 0.249431 O\n0.249901 0.249901 0.750569 O\n0.750099 0.249901 0.750569 O\n0.249901 0.750099 0.750569 O\n0.750099 0.750099 0.750569 O\n0.267245 0.000000 0.000000 O\n0.732755 0.000000 0.000000 O\n0.231935 0.500000 0.000000 O\n0.768065 0.500000 0.000000 O\n0.252609 0.000000 0.500000 O\n0.747391 0.000000 0.500000 O\n0.247025 0.500000 0.500000 O\n0.752975 0.500000 0.500000 O\n0.000000 0.267245 0.000000 O\n0.500000 0.231935 0.000000 O\n0.000000 0.732755 0.000000 O\n0.500000 0.768065 0.000000 O\n0.000000 0.252609 0.500000 O\n0.500000 0.247025 0.500000 O\n0.000000 0.747391 0.500000 O\n0.500000 0.752975 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn-Sr",
"density": 3.6835173005151067,
"density_atomic": 0.09808142781682479,
"volume": 652.5190489633299,
"volume_molar": 6.139939939747664,
"formula_full": "Sr1 Mg30 Sn1 O32",
"formula_reduced": "SrMg30SnO32",
"formula_anonymous": "ABC30D32",
"energy": -399.12253298,
"energy_per_atom": -6.2362895778125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.13853298,
"band_gap": 1.7466,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.356000Z",
"spacegroup": 123
},
{
"id": "mp-1037235",
"created_at": "2022-09-04T14:42:27.731857Z",
"structure_string": "Y1 Mg30 Bi1 O32\n1.0\n8.719894 0.000000 0.000000\n0.000000 8.719894 0.000000\n0.000000 0.000000 8.730244\nY Mg Bi O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.262653 0.251806 Mg\n0.000000 0.262653 0.748194 Mg\n0.000000 0.737347 0.251806 Mg\n0.000000 0.737347 0.748194 Mg\n0.500000 0.252030 0.250629 Mg\n0.500000 0.252030 0.749371 Mg\n0.500000 0.747970 0.250629 Mg\n0.500000 0.747970 0.749371 Mg\n0.262653 0.000000 0.251806 Mg\n0.262653 0.000000 0.748194 Mg\n0.252030 0.500000 0.250629 Mg\n0.252030 0.500000 0.749371 Mg\n0.737347 0.000000 0.251806 Mg\n0.737347 0.000000 0.748194 Mg\n0.747970 0.500000 0.250629 Mg\n0.747970 0.500000 0.749371 Mg\n0.257087 0.257087 0.000000 Mg\n0.255836 0.255836 0.500000 Mg\n0.257087 0.742913 0.000000 Mg\n0.255836 0.744164 0.500000 Mg\n0.742913 0.257087 0.000000 Mg\n0.744164 0.255836 0.500000 Mg\n0.742913 0.742913 0.000000 Mg\n0.744164 0.744164 0.500000 Mg\n0.000000 0.000000 0.500000 Bi\n0.260140 0.000000 0.000000 O\n0.278576 0.000000 0.500000 O\n0.252241 0.500000 0.000000 O\n0.255710 0.500000 0.500000 O\n0.739860 0.000000 0.000000 O\n0.721424 0.000000 0.500000 O\n0.747759 0.500000 0.000000 O\n0.744290 0.500000 0.500000 O\n0.249387 0.249387 0.248854 O\n0.249387 0.249387 0.751146 O\n0.249387 0.750613 0.248854 O\n0.249387 0.750613 0.751146 O\n0.750613 0.249387 0.248854 O\n0.750613 0.249387 0.751146 O\n0.750613 0.750613 0.248854 O\n0.750613 0.750613 0.751146 O\n0.000000 0.000000 0.241167 O\n0.000000 0.000000 0.758833 O\n0.000000 0.500000 0.244875 O\n0.000000 0.500000 0.755125 O\n0.500000 0.000000 0.244875 O\n0.500000 0.000000 0.755125 O\n0.500000 0.500000 0.248361 O\n0.500000 0.500000 0.751639 O\n0.000000 0.260140 0.000000 O\n0.000000 0.278576 0.500000 O\n0.000000 0.739860 0.000000 O\n0.000000 0.721424 0.500000 O\n0.500000 0.252241 0.000000 O\n0.500000 0.255710 0.500000 O\n0.500000 0.747759 0.000000 O\n0.500000 0.744290 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Y",
"density": 3.8498493518342807,
"density_atomic": 0.09641201969863687,
"volume": 663.8176463894249,
"volume_molar": 6.2462551648890985,
"formula_full": "Y1 Mg30 Bi1 O32",
"formula_reduced": "YMg30BiO32",
"formula_anonymous": "ABC30D32",
"energy": -401.29828613,
"energy_per_atom": -6.27028572078125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.31428613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0600143,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.257000Z",
"spacegroup": 123
},
{
"id": "mp-1037722",
"created_at": "2022-09-04T14:42:27.219466Z",
"structure_string": "Hf1 Mg30 Al1 O32\n1.0\n8.566849 0.000000 0.000000\n0.000000 8.566849 0.000000\n0.000000 0.000000 8.584278\nHf Mg Al O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Hf\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.251489 0.248809 Mg\n0.000000 0.251489 0.751191 Mg\n0.000000 0.748511 0.248809 Mg\n0.000000 0.748511 0.751191 Mg\n0.500000 0.250427 0.249630 Mg\n0.500000 0.250427 0.750370 Mg\n0.500000 0.749573 0.249630 Mg\n0.500000 0.749573 0.750370 Mg\n0.251489 0.000000 0.248809 Mg\n0.251489 0.000000 0.751191 Mg\n0.250427 0.500000 0.249630 Mg\n0.250427 0.500000 0.750370 Mg\n0.748511 0.000000 0.248809 Mg\n0.748511 0.000000 0.751191 Mg\n0.749573 0.500000 0.249630 Mg\n0.749573 0.500000 0.750370 Mg\n0.250841 0.250841 0.000000 Mg\n0.254358 0.254358 0.500000 Mg\n0.250841 0.749159 0.000000 Mg\n0.254358 0.745642 0.500000 Mg\n0.749159 0.250841 0.000000 Mg\n0.745642 0.254358 0.500000 Mg\n0.749159 0.749159 0.000000 Mg\n0.745642 0.745642 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.238868 0.000000 0.000000 O\n0.258897 0.000000 0.500000 O\n0.248397 0.500000 0.000000 O\n0.250766 0.500000 0.500000 O\n0.761132 0.000000 0.000000 O\n0.741103 0.000000 0.500000 O\n0.751603 0.500000 0.000000 O\n0.749234 0.500000 0.500000 O\n0.250248 0.250248 0.249721 O\n0.250248 0.250248 0.750279 O\n0.250248 0.749752 0.249721 O\n0.250248 0.749752 0.750279 O\n0.749752 0.250248 0.249721 O\n0.749752 0.250248 0.750279 O\n0.749752 0.749752 0.249721 O\n0.749752 0.749752 0.750279 O\n0.000000 0.000000 0.219969 O\n0.000000 0.000000 0.780031 O\n0.000000 0.500000 0.246576 O\n0.000000 0.500000 0.753424 O\n0.500000 0.000000 0.246576 O\n0.500000 0.000000 0.753424 O\n0.500000 0.500000 0.249510 O\n0.500000 0.500000 0.750490 O\n0.000000 0.238868 0.000000 O\n0.000000 0.258897 0.500000 O\n0.000000 0.761132 0.000000 O\n0.000000 0.741103 0.500000 O\n0.500000 0.248397 0.000000 O\n0.500000 0.250766 0.500000 O\n0.500000 0.751603 0.000000 O\n0.500000 0.749234 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Hf-Mg-O",
"density": 3.8128723199433563,
"density_atomic": 0.1015860271461246,
"volume": 630.0079036257649,
"volume_molar": 5.9281191805419855,
"formula_full": "Hf1 Mg30 Al1 O32",
"formula_reduced": "HfMg30AlO32",
"formula_anonymous": "ABC30D32",
"energy": -409.0260928,
"energy_per_atom": -6.3910327,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.0420928,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2412499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.564000Z",
"spacegroup": 123
},
{
"id": "mp-1037135",
"created_at": "2022-09-04T14:42:44.519958Z",
"structure_string": "Mg30 Cu1 C1 O32\n1.0\n8.505371 0.000000 0.000000\n0.000000 8.505371 0.000000\n0.000000 0.000000 8.486869\nMg Cu C O\n30 1 1 32\ndirect\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\n0.247551 0.000000 0.251479 Mg\n0.247551 0.000000 0.748521 Mg\n0.752449 0.000000 0.251479 Mg\n0.752449 0.000000 0.748521 Mg\n0.249410 0.500000 0.250240 Mg\n0.249410 0.500000 0.749760 Mg\n0.750590 0.500000 0.250240 Mg\n0.750590 0.500000 0.749760 Mg\n0.000000 0.247551 0.251479 Mg\n0.000000 0.247551 0.748521 Mg\n0.500000 0.249410 0.250240 Mg\n0.500000 0.249410 0.749760 Mg\n0.000000 0.752449 0.251479 Mg\n0.000000 0.752449 0.748521 Mg\n0.500000 0.750590 0.250240 Mg\n0.500000 0.750590 0.749760 Mg\n0.248954 0.248954 0.000000 Mg\n0.247804 0.247804 0.500000 Mg\n0.751046 0.248954 0.000000 Mg\n0.752196 0.247804 0.500000 Mg\n0.248954 0.751046 0.000000 Mg\n0.247804 0.752196 0.500000 Mg\n0.751046 0.751046 0.000000 Mg\n0.752196 0.752196 0.500000 Mg\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 C\n0.000000 0.252041 0.000000 O\n0.000000 0.251880 0.500000 O\n0.500000 0.249856 0.000000 O\n0.500000 0.249325 0.500000 O\n0.000000 0.747959 0.000000 O\n0.000000 0.748120 0.500000 O\n0.500000 0.750144 0.000000 O\n0.500000 0.750675 0.500000 O\n0.248810 0.248810 0.250220 O\n0.248810 0.248810 0.749780 O\n0.751190 0.248810 0.250220 O\n0.751190 0.248810 0.749780 O\n0.248810 0.751190 0.250220 O\n0.248810 0.751190 0.749780 O\n0.751190 0.751190 0.250220 O\n0.751190 0.751190 0.749780 O\n0.000000 0.000000 0.254757 O\n0.000000 0.000000 0.745243 O\n0.500000 0.000000 0.250496 O\n0.500000 0.000000 0.749504 O\n0.000000 0.500000 0.250496 O\n0.000000 0.500000 0.749504 O\n0.500000 0.500000 0.250005 O\n0.500000 0.500000 0.749995 O\n0.252041 0.000000 0.000000 O\n0.251880 0.000000 0.500000 O\n0.747959 0.000000 0.000000 O\n0.748120 0.000000 0.500000 O\n0.249856 0.500000 0.000000 O\n0.249325 0.500000 0.500000 O\n0.750144 0.500000 0.000000 O\n0.750675 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-Mg-O",
"density": 3.561211665261228,
"density_atomic": 0.10424277192828063,
"volume": 613.9514406239332,
"volume_molar": 5.777034367565793,
"formula_full": "Mg30 Cu1 C1 O32",
"formula_reduced": "Mg30CuCO32",
"formula_anonymous": "ABC30D32",
"energy": -400.00368488,
"energy_per_atom": -6.25005757625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.01968488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9668566,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.470000Z",
"spacegroup": 123
},
{
"id": "mp-1037958",
"created_at": "2022-09-04T14:42:43.607684Z",
"structure_string": "Ba1 Mg30 Al1 O32\n1.0\n8.703600 0.000000 0.000000\n0.000000 8.703600 0.000000\n0.000000 0.000000 8.627074\nBa Mg Al O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Ba\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\n0.259680 0.000000 0.243931 Mg\n0.259680 0.000000 0.756069 Mg\n0.740320 0.000000 0.243931 Mg\n0.740320 0.000000 0.756069 Mg\n0.251504 0.500000 0.249695 Mg\n0.251504 0.500000 0.750305 Mg\n0.748496 0.500000 0.249695 Mg\n0.748496 0.500000 0.750305 Mg\n0.000000 0.259680 0.243931 Mg\n0.000000 0.259680 0.756069 Mg\n0.500000 0.251504 0.249695 Mg\n0.500000 0.251504 0.750305 Mg\n0.000000 0.740320 0.243931 Mg\n0.000000 0.740320 0.756069 Mg\n0.500000 0.748496 0.249695 Mg\n0.500000 0.748496 0.750305 Mg\n0.251187 0.251187 0.000000 Mg\n0.258185 0.258185 0.500000 Mg\n0.748813 0.251187 0.000000 Mg\n0.741815 0.258185 0.500000 Mg\n0.251187 0.748813 0.000000 Mg\n0.258185 0.741815 0.500000 Mg\n0.748813 0.748813 0.000000 Mg\n0.741815 0.741815 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.240571 0.000000 O\n0.000000 0.278588 0.500000 O\n0.500000 0.248769 0.000000 O\n0.500000 0.255670 0.500000 O\n0.000000 0.759429 0.000000 O\n0.000000 0.721412 0.500000 O\n0.500000 0.751231 0.000000 O\n0.500000 0.744330 0.500000 O\n0.248817 0.248817 0.250287 O\n0.248817 0.248817 0.749713 O\n0.751183 0.248817 0.250287 O\n0.751183 0.248817 0.749713 O\n0.248817 0.751183 0.250287 O\n0.248817 0.751183 0.749713 O\n0.751183 0.751183 0.250287 O\n0.751183 0.751183 0.749713 O\n0.000000 0.000000 0.211217 O\n0.000000 0.000000 0.788783 O\n0.500000 0.000000 0.241260 O\n0.500000 0.000000 0.758740 O\n0.000000 0.500000 0.241260 O\n0.000000 0.500000 0.758740 O\n0.500000 0.500000 0.247807 O\n0.500000 0.500000 0.752193 O\n0.240571 0.000000 0.000000 O\n0.278588 0.000000 0.500000 O\n0.759429 0.000000 0.000000 O\n0.721412 0.000000 0.500000 O\n0.248769 0.500000 0.000000 O\n0.255670 0.500000 0.500000 O\n0.751231 0.500000 0.000000 O\n0.744330 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Ba-Mg-O",
"density": 3.5710820811898296,
"density_atomic": 0.09793064246990255,
"volume": 653.523742782239,
"volume_molar": 6.1493937016198075,
"formula_full": "Ba1 Mg30 Al1 O32",
"formula_reduced": "BaMg30AlO32",
"formula_anonymous": "ABC30D32",
"energy": -400.45965236,
"energy_per_atom": -6.257182068125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.47565236,
"band_gap": 0.3596000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.848000Z",
"spacegroup": 123
},
{
"id": "mp-1037121",
"created_at": "2022-09-04T14:43:52.628980Z",
"structure_string": "K1 Mg30 Co1 O32\n1.0\n8.591543 0.000000 0.000000\n0.000000 8.591543 0.000000\n0.000000 0.000000 8.537064\nK Mg Co O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 K\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\n0.253316 0.000000 0.250191 Mg\n0.253316 0.000000 0.749809 Mg\n0.746684 0.000000 0.250191 Mg\n0.746684 0.000000 0.749809 Mg\n0.250074 0.500000 0.251096 Mg\n0.250074 0.500000 0.748904 Mg\n0.749926 0.500000 0.251096 Mg\n0.749926 0.500000 0.748904 Mg\n0.000000 0.253316 0.250191 Mg\n0.000000 0.253316 0.749809 Mg\n0.500000 0.250074 0.251096 Mg\n0.500000 0.250074 0.748904 Mg\n0.000000 0.746684 0.250191 Mg\n0.000000 0.746684 0.749809 Mg\n0.500000 0.749926 0.251096 Mg\n0.500000 0.749926 0.748904 Mg\n0.250362 0.250362 0.000000 Mg\n0.251496 0.251496 0.500000 Mg\n0.749638 0.250362 0.000000 Mg\n0.748504 0.251496 0.500000 Mg\n0.250362 0.749638 0.000000 Mg\n0.251496 0.748504 0.500000 Mg\n0.749638 0.749638 0.000000 Mg\n0.748504 0.748504 0.500000 Mg\n0.000000 0.000000 0.000000 Co\n0.000000 0.245460 0.000000 O\n0.000000 0.273076 0.500000 O\n0.500000 0.249180 0.000000 O\n0.500000 0.253954 0.500000 O\n0.000000 0.754540 0.000000 O\n0.000000 0.726924 0.500000 O\n0.500000 0.750820 0.000000 O\n0.500000 0.746046 0.500000 O\n0.249136 0.249136 0.249503 O\n0.249136 0.249136 0.750497 O\n0.750864 0.249136 0.249503 O\n0.750864 0.249136 0.750497 O\n0.249136 0.750864 0.249503 O\n0.249136 0.750864 0.750497 O\n0.750864 0.750864 0.249503 O\n0.750864 0.750864 0.750497 O\n0.000000 0.000000 0.221152 O\n0.000000 0.000000 0.778848 O\n0.500000 0.000000 0.243535 O\n0.500000 0.000000 0.756465 O\n0.000000 0.500000 0.243535 O\n0.000000 0.500000 0.756465 O\n0.500000 0.500000 0.248184 O\n0.500000 0.500000 0.751816 O\n0.245460 0.000000 0.000000 O\n0.273076 0.000000 0.500000 O\n0.754540 0.000000 0.000000 O\n0.726924 0.000000 0.500000 O\n0.249180 0.500000 0.000000 O\n0.253954 0.500000 0.500000 O\n0.750820 0.500000 0.000000 O\n0.746046 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Mg",
"Co",
"O"
],
"chemical_system": "Co-K-Mg-O",
"density": 3.528835689662488,
"density_atomic": 0.10156149863536891,
"volume": 630.1600592737997,
"volume_molar": 5.929550903557446,
"formula_full": "K1 Mg30 Co1 O32",
"formula_reduced": "KMg30CoO32",
"formula_anonymous": "ABC30D32",
"energy": -400.59460683,
"energy_per_atom": -6.25929073171875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.97260683,
"band_gap": 2.0677000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0109687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.924000Z",
"spacegroup": 123
},
{
"id": "mp-1038409",
"created_at": "2022-09-04T14:43:56.759613Z",
"structure_string": "Mg30 Mn1 Al1 O32\n1.0\n8.551329 0.000000 0.000000\n0.000000 8.551329 0.000000\n0.000000 0.000000 8.555392\nMg Mn Al O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.251155 0.250199 Mg\n0.000000 0.251155 0.749801 Mg\n0.000000 0.748845 0.250199 Mg\n0.000000 0.748845 0.749801 Mg\n0.500000 0.250081 0.250578 Mg\n0.500000 0.250081 0.749422 Mg\n0.500000 0.749919 0.250578 Mg\n0.500000 0.749919 0.749422 Mg\n0.251155 0.000000 0.250199 Mg\n0.251155 0.000000 0.749801 Mg\n0.250081 0.500000 0.250578 Mg\n0.250081 0.500000 0.749422 Mg\n0.748845 0.000000 0.250199 Mg\n0.748845 0.000000 0.749801 Mg\n0.749919 0.500000 0.250578 Mg\n0.749919 0.500000 0.749422 Mg\n0.250392 0.250392 0.000000 Mg\n0.251094 0.251094 0.500000 Mg\n0.250392 0.749608 0.000000 Mg\n0.251094 0.748906 0.500000 Mg\n0.749608 0.250392 0.000000 Mg\n0.748906 0.251094 0.500000 Mg\n0.749608 0.749608 0.000000 Mg\n0.748906 0.748906 0.500000 Mg\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Al\n0.235625 0.000000 0.000000 O\n0.254584 0.000000 0.500000 O\n0.247712 0.500000 0.000000 O\n0.250095 0.500000 0.500000 O\n0.764375 0.000000 0.000000 O\n0.745416 0.000000 0.500000 O\n0.752288 0.500000 0.000000 O\n0.749905 0.500000 0.500000 O\n0.249116 0.249116 0.249968 O\n0.249116 0.249116 0.750032 O\n0.249116 0.750884 0.249968 O\n0.249116 0.750884 0.750032 O\n0.750884 0.249116 0.249968 O\n0.750884 0.249116 0.750032 O\n0.750884 0.750884 0.249968 O\n0.750884 0.750884 0.750032 O\n0.000000 0.000000 0.228391 O\n0.000000 0.000000 0.771609 O\n0.000000 0.500000 0.246751 O\n0.000000 0.500000 0.753249 O\n0.500000 0.000000 0.246751 O\n0.500000 0.000000 0.753249 O\n0.500000 0.500000 0.249110 O\n0.500000 0.500000 0.750890 O\n0.000000 0.235625 0.000000 O\n0.000000 0.254584 0.500000 O\n0.000000 0.764375 0.000000 O\n0.000000 0.745416 0.500000 O\n0.500000 0.247712 0.000000 O\n0.500000 0.250095 0.500000 O\n0.500000 0.752288 0.000000 O\n0.500000 0.749905 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Mg-Mn-O",
"density": 3.5117075069847634,
"density_atomic": 0.10229933945112915,
"volume": 625.6149877739371,
"volume_molar": 5.886783621781762,
"formula_full": "Mg30 Mn1 Al1 O32",
"formula_reduced": "Mg30MnAlO32",
"formula_anonymous": "ABC30D32",
"energy": -410.10701085,
"energy_per_atom": -6.40792204453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.45501085,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1054213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.149000Z",
"spacegroup": 123
},
{
"id": "mp-1037798",
"created_at": "2022-09-04T14:43:56.767676Z",
"structure_string": "Ca1 Mg30 Bi1 O32\n1.0\n8.672943 0.000000 0.000000\n0.000000 8.672943 0.000000\n0.000000 0.000000 8.672450\nCa Mg Bi O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ca\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\n0.246060 0.246060 0.000000 Mg\n0.753940 0.246060 0.000000 Mg\n0.246060 0.753940 0.000000 Mg\n0.753940 0.753940 0.000000 Mg\n0.249318 0.249318 0.500000 Mg\n0.750682 0.249318 0.500000 Mg\n0.249318 0.750682 0.500000 Mg\n0.750682 0.750682 0.500000 Mg\n0.252154 0.000000 0.254242 Mg\n0.747846 0.000000 0.254242 Mg\n0.243113 0.500000 0.257568 Mg\n0.756887 0.500000 0.257568 Mg\n0.252154 0.000000 0.745758 Mg\n0.747846 0.000000 0.745758 Mg\n0.243113 0.500000 0.742432 Mg\n0.756887 0.500000 0.742432 Mg\n0.000000 0.252154 0.254242 Mg\n0.500000 0.243113 0.257568 Mg\n0.000000 0.747846 0.254242 Mg\n0.500000 0.756887 0.257568 Mg\n0.000000 0.252154 0.745758 Mg\n0.500000 0.243113 0.742432 Mg\n0.000000 0.747846 0.745758 Mg\n0.500000 0.756887 0.742432 Mg\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.262596 O\n0.500000 0.000000 0.255080 O\n0.000000 0.500000 0.255080 O\n0.500000 0.500000 0.269213 O\n0.000000 0.000000 0.737404 O\n0.500000 0.000000 0.744920 O\n0.000000 0.500000 0.744920 O\n0.500000 0.500000 0.730787 O\n0.250687 0.250687 0.249309 O\n0.749313 0.250687 0.249309 O\n0.250687 0.749313 0.249309 O\n0.749313 0.749313 0.249309 O\n0.250687 0.250687 0.750691 O\n0.749313 0.250687 0.750691 O\n0.250687 0.749313 0.750691 O\n0.749313 0.749313 0.750691 O\n0.260118 0.000000 0.000000 O\n0.739882 0.000000 0.000000 O\n0.232580 0.500000 0.000000 O\n0.767420 0.500000 0.000000 O\n0.251800 0.000000 0.500000 O\n0.748200 0.000000 0.500000 O\n0.247518 0.500000 0.500000 O\n0.752482 0.500000 0.500000 O\n0.000000 0.260118 0.000000 O\n0.500000 0.232580 0.000000 O\n0.000000 0.739882 0.000000 O\n0.500000 0.767420 0.000000 O\n0.000000 0.251800 0.500000 O\n0.500000 0.247518 0.500000 O\n0.000000 0.748200 0.500000 O\n0.500000 0.752482 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Mg-O",
"density": 3.7932871523081757,
"density_atomic": 0.09810817228177444,
"volume": 652.3411710921179,
"volume_molar": 6.138266181031214,
"formula_full": "Ca1 Mg30 Bi1 O32",
"formula_reduced": "CaMg30BiO32",
"formula_anonymous": "ABC30D32",
"energy": -398.62926263,
"energy_per_atom": -6.22858222859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.64526263,
"band_gap": 0.1450999999999993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001457,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.503000Z",
"spacegroup": 123
},
{
"id": "mp-1098369",
"created_at": "2022-09-04T14:43:52.050942Z",
"structure_string": "Mg30 Ti1 Cr1 O32\n1.0\n8.596304 0.000000 0.000000\n0.000000 8.514833 0.000000\n0.000000 0.000000 8.514833\nMg Ti Cr O\n30 1 1 32\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.250756 0.250756 Mg\n0.000000 0.250756 0.749244 Mg\n0.000000 0.749244 0.250756 Mg\n0.000000 0.749244 0.749244 Mg\n0.500000 0.250061 0.250061 Mg\n0.500000 0.250061 0.749939 Mg\n0.500000 0.749939 0.250061 Mg\n0.500000 0.749939 0.749939 Mg\n0.251135 0.000000 0.249689 Mg\n0.251135 0.000000 0.750311 Mg\n0.251682 0.500000 0.250160 Mg\n0.251682 0.500000 0.749840 Mg\n0.748865 0.000000 0.249689 Mg\n0.748865 0.000000 0.750311 Mg\n0.748318 0.500000 0.250160 Mg\n0.748318 0.500000 0.749840 Mg\n0.251135 0.249689 0.000000 Mg\n0.251682 0.250160 0.500000 Mg\n0.251135 0.750311 0.000000 Mg\n0.251682 0.749840 0.500000 Mg\n0.748865 0.249689 0.000000 Mg\n0.748318 0.250160 0.500000 Mg\n0.748865 0.750311 0.000000 Mg\n0.748318 0.749840 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Cr\n0.258901 0.000000 0.000000 O\n0.249914 0.000000 0.500000 O\n0.249914 0.500000 0.000000 O\n0.262462 0.500000 0.500000 O\n0.741099 0.000000 0.000000 O\n0.750086 0.000000 0.500000 O\n0.750086 0.500000 0.000000 O\n0.737538 0.500000 0.500000 O\n0.248909 0.249709 0.249709 O\n0.248909 0.249709 0.750291 O\n0.248909 0.750291 0.249709 O\n0.248909 0.750291 0.750291 O\n0.751091 0.249709 0.249709 O\n0.751091 0.249709 0.750291 O\n0.751091 0.750291 0.249709 O\n0.751091 0.750291 0.750291 O\n0.000000 0.000000 0.253005 O\n0.000000 0.000000 0.746995 O\n0.000000 0.500000 0.247189 O\n0.000000 0.500000 0.752811 O\n0.500000 0.000000 0.250790 O\n0.500000 0.000000 0.749210 O\n0.500000 0.500000 0.248295 O\n0.500000 0.500000 0.751705 O\n0.000000 0.253005 0.000000 O\n0.000000 0.247189 0.500000 O\n0.000000 0.746995 0.000000 O\n0.000000 0.752811 0.500000 O\n0.500000 0.250790 0.000000 O\n0.500000 0.248295 0.500000 O\n0.500000 0.749210 0.000000 O\n0.500000 0.751705 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O-Ti",
"density": 3.57282599043799,
"density_atomic": 0.10268711185798286,
"volume": 623.2525079536032,
"volume_molar": 5.864553643624403,
"formula_full": "Mg30 Ti1 Cr1 O32",
"formula_reduced": "Mg30TiCrO32",
"formula_anonymous": "ABC30D32",
"energy": -414.35984005,
"energy_per_atom": -6.47437250078125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.37684005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9990338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.864000Z",
"spacegroup": 123
},
{
"id": "mp-1038205",
"created_at": "2022-09-04T14:43:53.206543Z",
"structure_string": "Mg30 Al1 Bi1 O32\n1.0\n8.539627 0.000000 0.000000\n0.000000 8.539627 0.000000\n0.000000 0.000000 8.794484\nMg Al Bi O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.250981 0.246525 Mg\n0.000000 0.250981 0.753475 Mg\n0.000000 0.749019 0.246525 Mg\n0.000000 0.749019 0.753475 Mg\n0.500000 0.249968 0.249419 Mg\n0.500000 0.249968 0.750581 Mg\n0.500000 0.750032 0.249419 Mg\n0.500000 0.750032 0.750581 Mg\n0.250981 0.000000 0.246525 Mg\n0.250981 0.000000 0.753475 Mg\n0.249968 0.500000 0.249419 Mg\n0.249968 0.500000 0.750581 Mg\n0.749019 0.000000 0.246525 Mg\n0.749019 0.000000 0.753475 Mg\n0.750032 0.500000 0.249419 Mg\n0.750032 0.500000 0.750581 Mg\n0.250779 0.250779 0.000000 Mg\n0.255461 0.255461 0.500000 Mg\n0.250779 0.749221 0.000000 Mg\n0.255461 0.744539 0.500000 Mg\n0.749221 0.250779 0.000000 Mg\n0.744539 0.255461 0.500000 Mg\n0.749221 0.749221 0.000000 Mg\n0.744539 0.744539 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Bi\n0.248890 0.000000 0.000000 O\n0.273646 0.000000 0.500000 O\n0.250329 0.500000 0.000000 O\n0.253499 0.500000 0.500000 O\n0.751110 0.000000 0.000000 O\n0.726354 0.000000 0.500000 O\n0.749671 0.500000 0.000000 O\n0.746501 0.500000 0.500000 O\n0.250103 0.250103 0.250492 O\n0.250103 0.250103 0.749508 O\n0.250103 0.749897 0.250492 O\n0.250103 0.749897 0.749508 O\n0.749897 0.250103 0.250492 O\n0.749897 0.250103 0.749508 O\n0.749897 0.749897 0.250492 O\n0.749897 0.749897 0.749508 O\n0.000000 0.000000 0.194995 O\n0.000000 0.000000 0.805005 O\n0.000000 0.500000 0.244636 O\n0.000000 0.500000 0.755364 O\n0.500000 0.000000 0.244636 O\n0.500000 0.000000 0.755364 O\n0.500000 0.500000 0.248591 O\n0.500000 0.500000 0.751409 O\n0.000000 0.248890 0.000000 O\n0.000000 0.273646 0.500000 O\n0.000000 0.751110 0.000000 O\n0.000000 0.726354 0.500000 O\n0.500000 0.250329 0.000000 O\n0.500000 0.253499 0.500000 O\n0.500000 0.749671 0.000000 O\n0.500000 0.746501 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Al",
"Bi",
"O"
],
"chemical_system": "Al-Bi-Mg-O",
"density": 3.824447417332221,
"density_atomic": 0.09979109945362123,
"volume": 641.3397622675211,
"volume_molar": 6.034747380249921,
"formula_full": "Mg30 Al1 Bi1 O32",
"formula_reduced": "Mg30AlBiO32",
"formula_anonymous": "ABC30D32",
"energy": -399.87571281,
"energy_per_atom": -6.24805801265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.89171281,
"band_gap": 0.2928999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.806000Z",
"spacegroup": 123
}
]
}