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=1757",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=1755",
"results": [
{
"id": "mp-1037485",
"created_at": "2022-09-04T14:43:53.169852Z",
"structure_string": "Ba1 Mg30 Fe1 O32\n1.0\n8.672308 0.000000 0.000000\n0.000000 8.672308 0.000000\n0.000000 0.000000 8.646168\nBa Mg Fe 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\n0.259112 0.000000 0.242753 Mg\n0.259112 0.000000 0.757247 Mg\n0.740888 0.000000 0.242753 Mg\n0.740888 0.000000 0.757247 Mg\n0.250764 0.500000 0.249066 Mg\n0.250764 0.500000 0.750934 Mg\n0.749236 0.500000 0.249066 Mg\n0.749236 0.500000 0.750934 Mg\n0.000000 0.259112 0.242753 Mg\n0.000000 0.259112 0.757247 Mg\n0.500000 0.250764 0.249066 Mg\n0.500000 0.250764 0.750934 Mg\n0.000000 0.740888 0.242753 Mg\n0.000000 0.740888 0.757247 Mg\n0.500000 0.749236 0.249066 Mg\n0.500000 0.749236 0.750934 Mg\n0.250016 0.250016 0.000000 Mg\n0.257449 0.257449 0.500000 Mg\n0.749984 0.250016 0.000000 Mg\n0.742551 0.257449 0.500000 Mg\n0.250016 0.749984 0.000000 Mg\n0.257449 0.742551 0.500000 Mg\n0.749984 0.749984 0.000000 Mg\n0.742551 0.742551 0.500000 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.261918 0.000000 O\n0.000000 0.278814 0.500000 O\n0.500000 0.252108 0.000000 O\n0.500000 0.255658 0.500000 O\n0.000000 0.738082 0.000000 O\n0.000000 0.721186 0.500000 O\n0.500000 0.747892 0.000000 O\n0.500000 0.744342 0.500000 O\n0.248875 0.248875 0.250672 O\n0.248875 0.248875 0.749328 O\n0.751125 0.248875 0.250672 O\n0.751125 0.248875 0.749328 O\n0.248875 0.751125 0.250672 O\n0.248875 0.751125 0.749328 O\n0.751125 0.751125 0.250672 O\n0.751125 0.751125 0.749328 O\n0.000000 0.000000 0.222368 O\n0.000000 0.000000 0.777632 O\n0.500000 0.000000 0.245506 O\n0.500000 0.000000 0.754494 O\n0.000000 0.500000 0.245506 O\n0.000000 0.500000 0.754494 O\n0.500000 0.500000 0.249016 O\n0.500000 0.500000 0.750984 O\n0.261918 0.000000 0.000000 O\n0.278814 0.000000 0.500000 O\n0.738082 0.000000 0.000000 O\n0.721186 0.000000 0.500000 O\n0.252108 0.500000 0.000000 O\n0.255658 0.500000 0.500000 O\n0.747892 0.500000 0.000000 O\n0.744342 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Mg-O",
"density": 3.662662370808312,
"density_atomic": 0.09842080592069312,
"volume": 650.2690097007619,
"volume_molar": 6.118767981693428,
"formula_full": "Ba1 Mg30 Fe1 O32",
"formula_reduced": "BaMg30FeO32",
"formula_anonymous": "ABC30D32",
"energy": -403.63224897,
"energy_per_atom": -6.30675389015625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.39224897,
"band_gap": 2.6279000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0022512,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.281000Z",
"spacegroup": 123
},
{
"id": "mp-1036927",
"created_at": "2022-09-04T14:43:58.156241Z",
"structure_string": "Mg30 Cd1 Co1 O32\n1.0\n8.549017 0.000000 0.000000\n0.000000 8.560622 0.000000\n0.000000 0.000000 8.560622\nMg Cd Co 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 0.247181 0.247181 Mg\n0.000000 0.247181 0.752819 Mg\n0.000000 0.752819 0.247181 Mg\n0.000000 0.752819 0.752819 Mg\n0.500000 0.250010 0.250010 Mg\n0.500000 0.250010 0.749990 Mg\n0.500000 0.749990 0.250010 Mg\n0.500000 0.749990 0.749990 Mg\n0.249375 0.000000 0.250145 Mg\n0.249375 0.000000 0.749855 Mg\n0.251999 0.500000 0.247752 Mg\n0.251999 0.500000 0.752248 Mg\n0.750625 0.000000 0.250145 Mg\n0.750625 0.000000 0.749855 Mg\n0.748001 0.500000 0.247752 Mg\n0.748001 0.500000 0.752248 Mg\n0.249375 0.250145 0.000000 Mg\n0.251999 0.247752 0.500000 Mg\n0.249375 0.749855 0.000000 Mg\n0.251999 0.752248 0.500000 Mg\n0.750625 0.250145 0.000000 Mg\n0.748001 0.247752 0.500000 Mg\n0.750625 0.749855 0.000000 Mg\n0.748001 0.752248 0.500000 Mg\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Co\n0.250589 0.000000 0.000000 O\n0.252024 0.000000 0.500000 O\n0.252024 0.500000 0.000000 O\n0.263876 0.500000 0.500000 O\n0.749411 0.000000 0.000000 O\n0.747976 0.000000 0.500000 O\n0.747976 0.500000 0.000000 O\n0.736124 0.500000 0.500000 O\n0.249384 0.250190 0.250190 O\n0.249384 0.250190 0.749810 O\n0.249384 0.749810 0.250190 O\n0.249384 0.749810 0.749810 O\n0.750616 0.250190 0.250190 O\n0.750616 0.250190 0.749810 O\n0.750616 0.749810 0.250190 O\n0.750616 0.749810 0.749810 O\n0.000000 0.000000 0.251399 O\n0.000000 0.000000 0.748601 O\n0.000000 0.500000 0.236389 O\n0.000000 0.500000 0.763611 O\n0.500000 0.000000 0.249355 O\n0.500000 0.000000 0.750645 O\n0.500000 0.500000 0.248135 O\n0.500000 0.500000 0.751865 O\n0.000000 0.251399 0.000000 O\n0.000000 0.236389 0.500000 O\n0.000000 0.748601 0.000000 O\n0.000000 0.763611 0.500000 O\n0.500000 0.249355 0.000000 O\n0.500000 0.248135 0.500000 O\n0.500000 0.750645 0.000000 O\n0.500000 0.751865 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Cd",
"Co",
"O"
],
"chemical_system": "Cd-Co-Mg-O",
"density": 3.7437172729772503,
"density_atomic": 0.10215347656780452,
"volume": 626.5082907630648,
"volume_molar": 5.895189241065912,
"formula_full": "Mg30 Cd1 Co1 O32",
"formula_reduced": "Mg30CdCoO32",
"formula_anonymous": "ABC30D32",
"energy": -401.00171519,
"energy_per_atom": -6.26565179984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.37971519,
"band_gap": 1.2451,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0066769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.292000Z",
"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-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-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
},
{
"id": "mp-1038045",
"created_at": "2022-09-04T14:46:41.431269Z",
"structure_string": "Ca1 Mg30 Fe1 O32\n1.0\n8.577096 0.000000 0.000000\n0.000000 8.577096 0.000000\n0.000000 0.000000 8.555649\nCa Mg Fe O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ca\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\n0.254340 0.000000 0.252887 Mg\n0.254340 0.000000 0.747113 Mg\n0.745660 0.000000 0.252887 Mg\n0.745660 0.000000 0.747113 Mg\n0.250202 0.500000 0.250390 Mg\n0.250202 0.500000 0.749610 Mg\n0.749798 0.500000 0.250390 Mg\n0.749798 0.500000 0.749610 Mg\n0.000000 0.254340 0.252887 Mg\n0.000000 0.254340 0.747113 Mg\n0.500000 0.250202 0.250390 Mg\n0.500000 0.250202 0.749610 Mg\n0.000000 0.745660 0.252887 Mg\n0.000000 0.745660 0.747113 Mg\n0.500000 0.749798 0.250390 Mg\n0.500000 0.749798 0.749610 Mg\n0.252951 0.252951 0.000000 Mg\n0.249871 0.249871 0.500000 Mg\n0.747049 0.252951 0.000000 Mg\n0.750129 0.249871 0.500000 Mg\n0.252951 0.747049 0.000000 Mg\n0.249871 0.750129 0.500000 Mg\n0.747049 0.747049 0.000000 Mg\n0.750129 0.750129 0.500000 Mg\n0.000000 0.000000 0.500000 Fe\n0.000000 0.262018 0.000000 O\n0.000000 0.258123 0.500000 O\n0.500000 0.252042 0.000000 O\n0.500000 0.251077 0.500000 O\n0.000000 0.737982 0.000000 O\n0.000000 0.741877 0.500000 O\n0.500000 0.747958 0.000000 O\n0.500000 0.748923 0.500000 O\n0.249321 0.249321 0.249702 O\n0.249321 0.249321 0.750298 O\n0.750679 0.249321 0.249702 O\n0.750679 0.249321 0.750298 O\n0.249321 0.750679 0.249702 O\n0.249321 0.750679 0.750298 O\n0.750679 0.750679 0.249702 O\n0.750679 0.750679 0.750298 O\n0.000000 0.000000 0.261275 O\n0.000000 0.000000 0.738725 O\n0.500000 0.000000 0.251129 O\n0.500000 0.000000 0.748871 O\n0.000000 0.500000 0.251129 O\n0.000000 0.500000 0.748871 O\n0.500000 0.500000 0.250096 O\n0.500000 0.500000 0.749904 O\n0.262018 0.000000 0.000000 O\n0.258123 0.000000 0.500000 O\n0.737982 0.000000 0.000000 O\n0.741877 0.000000 0.500000 O\n0.252042 0.500000 0.000000 O\n0.251077 0.500000 0.500000 O\n0.747958 0.500000 0.000000 O\n0.748923 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mg-O",
"density": 3.5274793415413908,
"density_atomic": 0.1016825602923466,
"volume": 629.4098006186526,
"volume_molar": 5.922491273514159,
"formula_full": "Ca1 Mg30 Fe1 O32",
"formula_reduced": "CaMg30FeO32",
"formula_anonymous": "ABC30D32",
"energy": -408.65724945,
"energy_per_atom": -6.38526952265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.41724945,
"band_gap": 3.2624999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0017476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.238000Z",
"spacegroup": 123
},
{
"id": "mp-1036994",
"created_at": "2022-09-04T14:46:35.952851Z",
"structure_string": "Mg30 Fe1 Ni1 O32\n1.0\n8.522213 0.000000 0.000000\n0.000000 8.522213 0.000000\n0.000000 0.000000 8.506182\nMg Fe Ni 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\n0.250504 0.000000 0.250320 Mg\n0.250504 0.000000 0.749680 Mg\n0.749496 0.000000 0.250320 Mg\n0.749496 0.000000 0.749680 Mg\n0.249912 0.500000 0.249916 Mg\n0.249912 0.500000 0.750084 Mg\n0.750088 0.500000 0.249916 Mg\n0.750088 0.500000 0.750084 Mg\n0.000000 0.250504 0.250320 Mg\n0.000000 0.250504 0.749680 Mg\n0.500000 0.249912 0.249916 Mg\n0.500000 0.249912 0.750084 Mg\n0.000000 0.749496 0.250320 Mg\n0.000000 0.749496 0.749680 Mg\n0.500000 0.750088 0.249916 Mg\n0.500000 0.750088 0.750084 Mg\n0.249634 0.249634 0.000000 Mg\n0.249461 0.249461 0.500000 Mg\n0.750366 0.249634 0.000000 Mg\n0.750539 0.249461 0.500000 Mg\n0.249634 0.750366 0.000000 Mg\n0.249461 0.750539 0.500000 Mg\n0.750366 0.750366 0.000000 Mg\n0.750539 0.750539 0.500000 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Ni\n0.000000 0.256270 0.000000 O\n0.000000 0.250102 0.500000 O\n0.500000 0.250642 0.000000 O\n0.500000 0.249767 0.500000 O\n0.000000 0.743730 0.000000 O\n0.000000 0.749898 0.500000 O\n0.500000 0.749358 0.000000 O\n0.500000 0.750233 0.500000 O\n0.249434 0.249434 0.250308 O\n0.249434 0.249434 0.749692 O\n0.750566 0.249434 0.250308 O\n0.750566 0.249434 0.749692 O\n0.249434 0.750566 0.250308 O\n0.249434 0.750566 0.749692 O\n0.750566 0.750566 0.250308 O\n0.750566 0.750566 0.749692 O\n0.000000 0.000000 0.249083 O\n0.000000 0.000000 0.750917 O\n0.500000 0.000000 0.251211 O\n0.500000 0.000000 0.748789 O\n0.000000 0.500000 0.251211 O\n0.000000 0.500000 0.748789 O\n0.500000 0.500000 0.250437 O\n0.500000 0.500000 0.749563 O\n0.256270 0.000000 0.000000 O\n0.250102 0.000000 0.500000 O\n0.743730 0.000000 0.000000 O\n0.749898 0.000000 0.500000 O\n0.250642 0.500000 0.000000 O\n0.249767 0.500000 0.500000 O\n0.749358 0.500000 0.000000 O\n0.750233 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Mg-Ni-O",
"density": 3.6438742989141395,
"density_atomic": 0.10359541491633796,
"volume": 617.7879595509647,
"volume_molar": 5.8131344566392125,
"formula_full": "Mg30 Fe1 Ni1 O32",
"formula_reduced": "Mg30FeNiO32",
"formula_anonymous": "ABC30D32",
"energy": -409.21634971,
"energy_per_atom": -6.39400546421875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.43534971,
"band_gap": 3.4062,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.168000Z",
"spacegroup": 123
},
{
"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
},
{
"id": "mp-1036825",
"created_at": "2022-09-04T14:46:53.565682Z",
"structure_string": "Mg30 Cd1 Ni1 O32\n1.0\n8.554899 0.000000 0.000000\n0.000000 8.554899 0.000000\n0.000000 0.000000 8.555550\nMg Cd Ni 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\n0.247095 0.247095 0.000000 Mg\n0.247095 0.752905 0.000000 Mg\n0.752905 0.247095 0.000000 Mg\n0.752905 0.752905 0.000000 Mg\n0.249750 0.249750 0.500000 Mg\n0.249750 0.750250 0.500000 Mg\n0.750250 0.249750 0.500000 Mg\n0.750250 0.750250 0.500000 Mg\n0.000000 0.249319 0.249506 Mg\n0.000000 0.750681 0.249506 Mg\n0.500000 0.247565 0.252101 Mg\n0.500000 0.752435 0.252101 Mg\n0.000000 0.249319 0.750494 Mg\n0.000000 0.750681 0.750494 Mg\n0.500000 0.247565 0.747899 Mg\n0.500000 0.752435 0.747899 Mg\n0.249319 0.000000 0.249506 Mg\n0.247565 0.500000 0.252101 Mg\n0.750681 0.000000 0.249506 Mg\n0.752435 0.500000 0.252101 Mg\n0.249319 0.000000 0.750494 Mg\n0.247565 0.500000 0.747899 Mg\n0.750681 0.000000 0.750494 Mg\n0.752435 0.500000 0.747899 Mg\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.251279 O\n0.000000 0.500000 0.251686 O\n0.500000 0.000000 0.251686 O\n0.500000 0.500000 0.263936 O\n0.000000 0.000000 0.748721 O\n0.000000 0.500000 0.748314 O\n0.500000 0.000000 0.748314 O\n0.500000 0.500000 0.736064 O\n0.250158 0.250158 0.249282 O\n0.250158 0.749842 0.249282 O\n0.749842 0.250158 0.249282 O\n0.749842 0.749842 0.249282 O\n0.250158 0.250158 0.750718 O\n0.250158 0.749842 0.750718 O\n0.749842 0.250158 0.750718 O\n0.749842 0.749842 0.750718 O\n0.000000 0.249040 0.000000 O\n0.000000 0.750960 0.000000 O\n0.500000 0.235911 0.000000 O\n0.500000 0.764089 0.000000 O\n0.000000 0.249327 0.500000 O\n0.000000 0.750673 0.500000 O\n0.500000 0.248058 0.500000 O\n0.500000 0.751942 0.500000 O\n0.249040 0.000000 0.000000 O\n0.235911 0.500000 0.000000 O\n0.750960 0.000000 0.000000 O\n0.764089 0.500000 0.000000 O\n0.249327 0.000000 0.500000 O\n0.248058 0.500000 0.500000 O\n0.750673 0.000000 0.500000 O\n0.751942 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Cd",
"Ni",
"O"
],
"chemical_system": "Cd-Mg-Ni-O",
"density": 3.7452293891195345,
"density_atomic": 0.10221208962387425,
"volume": 626.1490224445148,
"volume_molar": 5.89180867171448,
"formula_full": "Mg30 Cd1 Ni1 O32",
"formula_reduced": "Mg30CdNiO32",
"formula_anonymous": "ABC30D32",
"energy": -400.65808302,
"energy_per_atom": -6.2602825471875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.13308302,
"band_gap": 3.7915,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.006647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.610000Z",
"spacegroup": 123
},
{
"id": "mp-1037402",
"created_at": "2022-09-04T14:46:38.911522Z",
"structure_string": "Mg30 Cd1 Fe1 O32\n1.0\n8.564643 0.000000 0.000000\n0.000000 8.564643 0.000000\n0.000000 0.000000 8.574297\nMg Cd Fe 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\n0.248411 0.248411 0.000000 Mg\n0.248411 0.751589 0.000000 Mg\n0.751589 0.248411 0.000000 Mg\n0.751589 0.751589 0.000000 Mg\n0.249929 0.249929 0.500000 Mg\n0.249929 0.750071 0.500000 Mg\n0.750071 0.249929 0.500000 Mg\n0.750071 0.750071 0.500000 Mg\n0.000000 0.249930 0.250303 Mg\n0.000000 0.750070 0.250303 Mg\n0.500000 0.247619 0.252271 Mg\n0.500000 0.752381 0.252271 Mg\n0.000000 0.249930 0.749697 Mg\n0.000000 0.750070 0.749697 Mg\n0.500000 0.247619 0.747729 Mg\n0.500000 0.752381 0.747729 Mg\n0.249930 0.000000 0.250303 Mg\n0.247619 0.500000 0.252271 Mg\n0.750070 0.000000 0.250303 Mg\n0.752381 0.500000 0.252271 Mg\n0.249930 0.000000 0.749697 Mg\n0.247619 0.500000 0.747729 Mg\n0.750070 0.000000 0.749697 Mg\n0.752381 0.500000 0.747729 Mg\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.256070 O\n0.000000 0.500000 0.252055 O\n0.500000 0.000000 0.252055 O\n0.500000 0.500000 0.263789 O\n0.000000 0.000000 0.743930 O\n0.000000 0.500000 0.747945 O\n0.500000 0.000000 0.747945 O\n0.500000 0.500000 0.736211 O\n0.250262 0.250262 0.249157 O\n0.250262 0.749738 0.249157 O\n0.749738 0.250262 0.249157 O\n0.749738 0.749738 0.249157 O\n0.250262 0.250262 0.750843 O\n0.250262 0.749738 0.750843 O\n0.749738 0.250262 0.750843 O\n0.749738 0.749738 0.750843 O\n0.000000 0.251375 0.000000 O\n0.000000 0.748625 0.000000 O\n0.500000 0.236438 0.000000 O\n0.500000 0.763562 0.000000 O\n0.000000 0.250343 0.500000 O\n0.000000 0.749657 0.500000 O\n0.500000 0.248180 0.500000 O\n0.500000 0.751820 0.500000 O\n0.251375 0.000000 0.000000 O\n0.236438 0.500000 0.000000 O\n0.748625 0.000000 0.000000 O\n0.763562 0.500000 0.000000 O\n0.250343 0.000000 0.500000 O\n0.248180 0.500000 0.500000 O\n0.749657 0.000000 0.500000 O\n0.751820 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Cd",
"Fe",
"O"
],
"chemical_system": "Cd-Fe-Mg-O",
"density": 3.7210220577367448,
"density_atomic": 0.10175667822857172,
"volume": 628.9513485909938,
"volume_molar": 5.918177425635614,
"formula_full": "Mg30 Cd1 Fe1 O32",
"formula_reduced": "Mg30CdFeO32",
"formula_anonymous": "ABC30D32",
"energy": -402.62555111,
"energy_per_atom": -6.29102423609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.38555111,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0016799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.053000Z",
"spacegroup": 123
},
{
"id": "mp-1098350",
"created_at": "2022-09-04T14:46:34.858336Z",
"structure_string": "Cs1 Mg30 Ti1 O32\n1.0\n8.685422 0.000000 0.000000\n0.000000 8.685422 0.000000\n0.000000 0.000000 8.664862\nCs Mg Ti O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Cs\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\n0.259711 0.000000 0.248994 Mg\n0.259711 0.000000 0.751006 Mg\n0.740289 0.000000 0.248994 Mg\n0.740289 0.000000 0.751006 Mg\n0.250869 0.500000 0.250465 Mg\n0.250869 0.500000 0.749535 Mg\n0.749131 0.500000 0.250465 Mg\n0.749131 0.500000 0.749535 Mg\n0.000000 0.259711 0.248994 Mg\n0.000000 0.259711 0.751006 Mg\n0.500000 0.250869 0.250465 Mg\n0.500000 0.250869 0.749535 Mg\n0.000000 0.740289 0.248994 Mg\n0.000000 0.740289 0.751006 Mg\n0.500000 0.749131 0.250465 Mg\n0.500000 0.749131 0.749535 Mg\n0.250998 0.250998 0.000000 Mg\n0.255046 0.255046 0.500000 Mg\n0.749002 0.250998 0.000000 Mg\n0.744954 0.255046 0.500000 Mg\n0.250998 0.749002 0.000000 Mg\n0.255046 0.744954 0.500000 Mg\n0.749002 0.749002 0.000000 Mg\n0.744954 0.744954 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.000000 0.253578 0.000000 O\n0.000000 0.285278 0.500000 O\n0.500000 0.250940 0.000000 O\n0.500000 0.256955 0.500000 O\n0.000000 0.746422 0.000000 O\n0.000000 0.714722 0.500000 O\n0.500000 0.749060 0.000000 O\n0.500000 0.743045 0.500000 O\n0.248404 0.248404 0.250246 O\n0.248404 0.248404 0.749754 O\n0.751596 0.248404 0.250246 O\n0.751596 0.248404 0.749754 O\n0.248404 0.751596 0.250246 O\n0.248404 0.751596 0.749754 O\n0.751596 0.751596 0.250246 O\n0.751596 0.751596 0.749754 O\n0.000000 0.000000 0.214333 O\n0.000000 0.000000 0.785667 O\n0.500000 0.000000 0.241552 O\n0.500000 0.000000 0.758448 O\n0.000000 0.500000 0.241552 O\n0.000000 0.500000 0.758448 O\n0.500000 0.500000 0.247580 O\n0.500000 0.500000 0.752420 O\n0.253578 0.000000 0.000000 O\n0.285278 0.000000 0.500000 O\n0.746422 0.000000 0.000000 O\n0.714722 0.000000 0.500000 O\n0.250940 0.500000 0.000000 O\n0.256955 0.500000 0.500000 O\n0.749060 0.500000 0.000000 O\n0.743045 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"Ti",
"O"
],
"chemical_system": "Cs-Mg-O-Ti",
"density": 3.612232083702036,
"density_atomic": 0.09791212467055423,
"volume": 653.647341586564,
"volume_molar": 6.150556716303266,
"formula_full": "Cs1 Mg30 Ti1 O32",
"formula_reduced": "CsMg30TiO32",
"formula_anonymous": "ABC30D32",
"energy": -401.03807766,
"energy_per_atom": -6.2662199634375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.05407766,
"band_gap": 0.4349999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0061008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.451000Z",
"spacegroup": 123
},
{
"id": "mp-1037784",
"created_at": "2022-09-04T14:46:34.962532Z",
"structure_string": "Ca1 Hf1 Mg30 O32\n1.0\n8.657121 0.000000 0.000000\n0.000000 8.657121 0.000000\n0.000000 0.000000 8.591330\nCa Hf Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Hf\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\n0.259663 0.000000 0.248608 Mg\n0.259663 0.000000 0.751392 Mg\n0.740337 0.000000 0.248608 Mg\n0.740337 0.000000 0.751392 Mg\n0.251330 0.500000 0.249888 Mg\n0.251330 0.500000 0.750112 Mg\n0.748670 0.500000 0.249888 Mg\n0.748670 0.500000 0.750112 Mg\n0.000000 0.259663 0.248608 Mg\n0.000000 0.259663 0.751392 Mg\n0.500000 0.251330 0.249888 Mg\n0.500000 0.251330 0.750112 Mg\n0.000000 0.740337 0.248608 Mg\n0.000000 0.740337 0.751392 Mg\n0.500000 0.748670 0.249888 Mg\n0.500000 0.748670 0.750112 Mg\n0.254299 0.254299 0.000000 Mg\n0.253678 0.253678 0.500000 Mg\n0.745701 0.254299 0.000000 Mg\n0.746322 0.253678 0.500000 Mg\n0.254299 0.745701 0.000000 Mg\n0.253678 0.746322 0.500000 Mg\n0.745701 0.745701 0.000000 Mg\n0.746322 0.746322 0.500000 Mg\n0.000000 0.261710 0.000000 O\n0.000000 0.257756 0.500000 O\n0.500000 0.251704 0.000000 O\n0.500000 0.250876 0.500000 O\n0.000000 0.738290 0.000000 O\n0.000000 0.742244 0.500000 O\n0.500000 0.748296 0.000000 O\n0.500000 0.749124 0.500000 O\n0.249102 0.249102 0.249411 O\n0.249102 0.249102 0.750589 O\n0.750898 0.249102 0.249411 O\n0.750898 0.249102 0.750589 O\n0.249102 0.750898 0.249411 O\n0.249102 0.750898 0.750589 O\n0.750898 0.750898 0.249411 O\n0.750898 0.750898 0.750589 O\n0.000000 0.000000 0.260564 O\n0.000000 0.000000 0.739436 O\n0.500000 0.000000 0.251611 O\n0.500000 0.000000 0.748389 O\n0.000000 0.500000 0.251611 O\n0.000000 0.500000 0.748389 O\n0.500000 0.500000 0.250328 O\n0.500000 0.500000 0.749672 O\n0.261710 0.000000 0.000000 O\n0.257756 0.000000 0.500000 O\n0.738290 0.000000 0.000000 O\n0.742244 0.000000 0.500000 O\n0.251704 0.500000 0.000000 O\n0.250876 0.500000 0.500000 O\n0.748296 0.500000 0.000000 O\n0.749124 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"Hf",
"Mg",
"O"
],
"chemical_system": "Ca-Hf-Mg-O",
"density": 3.7644798094240324,
"density_atomic": 0.09939684459117773,
"volume": 643.8836188737577,
"volume_molar": 6.05868404049369,
"formula_full": "Ca1 Hf1 Mg30 O32",
"formula_reduced": "CaHfMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -409.4346854,
"energy_per_atom": -6.397416959375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.4506854,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0150706,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.503000Z",
"spacegroup": 123
}
]
}