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=10407",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=10405",
"results": [
{
"id": "mp-1038310",
"created_at": "2022-09-04T14:39:59.132346Z",
"structure_string": "Mg30 Al1 Cu1 O32\n1.0\n8.511372 0.000000 0.000000\n0.000000 8.511372 0.000000\n0.000000 0.000000 8.504715\nMg Al Cu 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\n0.253736 0.253736 0.000000 Mg\n0.746264 0.253736 0.000000 Mg\n0.253736 0.746264 0.000000 Mg\n0.746264 0.746264 0.000000 Mg\n0.251447 0.251447 0.500000 Mg\n0.748553 0.251447 0.500000 Mg\n0.251447 0.748553 0.500000 Mg\n0.748553 0.748553 0.500000 Mg\n0.251641 0.000000 0.250204 Mg\n0.748359 0.000000 0.250204 Mg\n0.253133 0.500000 0.247950 Mg\n0.746867 0.500000 0.247950 Mg\n0.251641 0.000000 0.749796 Mg\n0.748359 0.000000 0.749796 Mg\n0.253133 0.500000 0.752050 Mg\n0.746867 0.500000 0.752050 Mg\n0.000000 0.251641 0.250204 Mg\n0.500000 0.253133 0.247950 Mg\n0.000000 0.748359 0.250204 Mg\n0.500000 0.746867 0.247950 Mg\n0.000000 0.251641 0.749796 Mg\n0.500000 0.253133 0.752050 Mg\n0.000000 0.748359 0.749796 Mg\n0.500000 0.746867 0.752050 Mg\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.236025 O\n0.500000 0.000000 0.249948 O\n0.000000 0.500000 0.249948 O\n0.500000 0.500000 0.262121 O\n0.000000 0.000000 0.763975 O\n0.500000 0.000000 0.750052 O\n0.000000 0.500000 0.750052 O\n0.500000 0.500000 0.737879 O\n0.249603 0.249603 0.249556 O\n0.750397 0.249603 0.249556 O\n0.249603 0.750397 0.249556 O\n0.750397 0.750397 0.249556 O\n0.249603 0.249603 0.750444 O\n0.750397 0.249603 0.750444 O\n0.249603 0.750397 0.750444 O\n0.750397 0.750397 0.750444 O\n0.232568 0.000000 0.000000 O\n0.767432 0.000000 0.000000 O\n0.234138 0.500000 0.000000 O\n0.765862 0.500000 0.000000 O\n0.247007 0.000000 0.500000 O\n0.752993 0.000000 0.500000 O\n0.247503 0.500000 0.500000 O\n0.752497 0.500000 0.500000 O\n0.000000 0.232568 0.000000 O\n0.500000 0.234138 0.000000 O\n0.000000 0.767432 0.000000 O\n0.500000 0.765862 0.000000 O\n0.000000 0.247007 0.500000 O\n0.500000 0.247503 0.500000 O\n0.000000 0.752993 0.500000 O\n0.500000 0.752497 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Al",
"Cu",
"O"
],
"chemical_system": "Al-Cu-Mg-O",
"density": 3.589078862313187,
"density_atomic": 0.1038773985238678,
"volume": 616.110924122679,
"volume_molar": 5.797354232563206,
"formula_full": "Mg30 Al1 Cu1 O32",
"formula_reduced": "Mg30AlCuO32",
"formula_anonymous": "ABC30D32",
"energy": -405.19632362,
"energy_per_atom": -6.3311925565625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.21232362,
"band_gap": 1.1042000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.549000Z",
"spacegroup": 123
},
{
"id": "mp-1038002",
"created_at": "2022-09-04T14:39:59.217311Z",
"structure_string": "Ca1 Y1 Mg30 O32\n1.0\n8.657891 0.000000 0.000000\n0.000000 8.657891 0.000000\n0.000000 0.000000 8.655518\nCa Y Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Y\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\n0.246537 0.246537 0.000000 Mg\n0.753463 0.246537 0.000000 Mg\n0.246537 0.753463 0.000000 Mg\n0.753463 0.753463 0.000000 Mg\n0.249285 0.249285 0.500000 Mg\n0.750715 0.249285 0.500000 Mg\n0.249285 0.750715 0.500000 Mg\n0.750715 0.750715 0.500000 Mg\n0.252086 0.000000 0.253957 Mg\n0.747914 0.000000 0.253957 Mg\n0.243615 0.500000 0.256728 Mg\n0.756385 0.500000 0.256728 Mg\n0.252086 0.000000 0.746043 Mg\n0.747914 0.000000 0.746043 Mg\n0.243615 0.500000 0.743272 Mg\n0.756385 0.500000 0.743272 Mg\n0.000000 0.252086 0.253957 Mg\n0.500000 0.243615 0.256728 Mg\n0.000000 0.747914 0.253957 Mg\n0.500000 0.756385 0.256728 Mg\n0.000000 0.252086 0.746043 Mg\n0.500000 0.243615 0.743272 Mg\n0.000000 0.747914 0.746043 Mg\n0.500000 0.756385 0.743272 Mg\n0.000000 0.000000 0.262292 O\n0.500000 0.000000 0.253066 O\n0.000000 0.500000 0.253066 O\n0.500000 0.500000 0.259028 O\n0.000000 0.000000 0.737708 O\n0.500000 0.000000 0.746934 O\n0.000000 0.500000 0.746934 O\n0.500000 0.500000 0.740972 O\n0.250448 0.250448 0.249082 O\n0.749552 0.250448 0.249082 O\n0.250448 0.749552 0.249082 O\n0.749552 0.749552 0.249082 O\n0.250448 0.250448 0.750918 O\n0.749552 0.250448 0.750918 O\n0.250448 0.749552 0.750918 O\n0.749552 0.749552 0.750918 O\n0.261192 0.000000 0.000000 O\n0.738808 0.000000 0.000000 O\n0.242519 0.500000 0.000000 O\n0.757481 0.500000 0.000000 O\n0.252273 0.000000 0.500000 O\n0.747727 0.000000 0.500000 O\n0.249142 0.500000 0.500000 O\n0.750858 0.500000 0.500000 O\n0.000000 0.261192 0.000000 O\n0.500000 0.242519 0.000000 O\n0.000000 0.738808 0.000000 O\n0.500000 0.757481 0.000000 O\n0.000000 0.252273 0.500000 O\n0.500000 0.249142 0.500000 O\n0.000000 0.747727 0.500000 O\n0.500000 0.750858 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Mg",
"O"
],
"chemical_system": "Ca-Mg-O-Y",
"density": 3.506620084021601,
"density_atomic": 0.09864218470239731,
"volume": 648.8096364966722,
"volume_molar": 6.105035870980302,
"formula_full": "Ca1 Y1 Mg30 O32",
"formula_reduced": "CaYMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -407.78083633,
"energy_per_atom": -6.37157556765625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.79683633,
"band_gap": 0.3503999999999987,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.611000Z",
"spacegroup": 123
},
{
"id": "mp-1037072",
"created_at": "2022-09-04T14:40:09.879367Z",
"structure_string": "Sr1 Y1 Mg30 O32\n1.0\n8.667520 0.000000 0.000000\n0.000000 8.667520 0.000000\n0.000000 0.000000 8.745724\nSr Y Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.500000 Sr\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 0.261463 0.251827 Mg\n0.000000 0.261463 0.748173 Mg\n0.000000 0.738537 0.251827 Mg\n0.000000 0.738537 0.748173 Mg\n0.500000 0.251550 0.250636 Mg\n0.500000 0.251550 0.749364 Mg\n0.500000 0.748450 0.250636 Mg\n0.500000 0.748450 0.749364 Mg\n0.261463 0.000000 0.251827 Mg\n0.261463 0.000000 0.748173 Mg\n0.251550 0.500000 0.250636 Mg\n0.251550 0.500000 0.749364 Mg\n0.738537 0.000000 0.251827 Mg\n0.738537 0.000000 0.748173 Mg\n0.748450 0.500000 0.250636 Mg\n0.748450 0.500000 0.749364 Mg\n0.256818 0.256818 0.000000 Mg\n0.256066 0.256066 0.500000 Mg\n0.256818 0.743182 0.000000 Mg\n0.256066 0.743934 0.500000 Mg\n0.743182 0.256818 0.000000 Mg\n0.743934 0.256066 0.500000 Mg\n0.743182 0.743182 0.000000 Mg\n0.743934 0.743934 0.500000 Mg\n0.260530 0.000000 0.000000 O\n0.270972 0.000000 0.500000 O\n0.251710 0.500000 0.000000 O\n0.253590 0.500000 0.500000 O\n0.739470 0.000000 0.000000 O\n0.729028 0.000000 0.500000 O\n0.748290 0.500000 0.000000 O\n0.746410 0.500000 0.500000 O\n0.249175 0.249175 0.249838 O\n0.249175 0.249175 0.750162 O\n0.249175 0.750825 0.249838 O\n0.249175 0.750825 0.750162 O\n0.750825 0.249175 0.249838 O\n0.750825 0.249175 0.750162 O\n0.750825 0.750825 0.249838 O\n0.750825 0.750825 0.750162 O\n0.000000 0.000000 0.242421 O\n0.000000 0.000000 0.757579 O\n0.000000 0.500000 0.247209 O\n0.000000 0.500000 0.752791 O\n0.500000 0.000000 0.247209 O\n0.500000 0.000000 0.752791 O\n0.500000 0.500000 0.249140 O\n0.500000 0.500000 0.750860 O\n0.000000 0.260530 0.000000 O\n0.000000 0.270972 0.500000 O\n0.000000 0.739470 0.000000 O\n0.000000 0.729028 0.500000 O\n0.500000 0.251710 0.000000 O\n0.500000 0.253590 0.500000 O\n0.500000 0.748290 0.000000 O\n0.500000 0.746410 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Y",
"Mg",
"O"
],
"chemical_system": "Mg-O-Sr-Y",
"density": 3.582899978030424,
"density_atomic": 0.09740797197022433,
"volume": 657.0304124549839,
"volume_molar": 6.182390042819953,
"formula_full": "Sr1 Y1 Mg30 O32",
"formula_reduced": "SrYMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -405.3828419,
"energy_per_atom": -6.3341069046875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.3988419,
"band_gap": 0.3497000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.822000Z",
"spacegroup": 123
},
{
"id": "mp-1037774",
"created_at": "2022-09-04T14:39:46.468782Z",
"structure_string": "Y1 Mg30 Ni1 O32\n1.0\n8.602153 0.000000 0.000000\n0.000000 8.602153 0.000000\n0.000000 0.000000 8.549956\nY Mg Ni O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\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\n0.259909 0.259909 0.000000 Mg\n0.740091 0.259909 0.000000 Mg\n0.259909 0.740091 0.000000 Mg\n0.740091 0.740091 0.000000 Mg\n0.251820 0.251820 0.500000 Mg\n0.748180 0.251820 0.500000 Mg\n0.251820 0.748180 0.500000 Mg\n0.748180 0.748180 0.500000 Mg\n0.257573 0.000000 0.255532 Mg\n0.742427 0.000000 0.255532 Mg\n0.253054 0.500000 0.248024 Mg\n0.746946 0.500000 0.248024 Mg\n0.257573 0.000000 0.744468 Mg\n0.742427 0.000000 0.744468 Mg\n0.253054 0.500000 0.751976 Mg\n0.746946 0.500000 0.751976 Mg\n0.000000 0.257573 0.255532 Mg\n0.500000 0.253054 0.248024 Mg\n0.000000 0.742427 0.255532 Mg\n0.500000 0.746946 0.248024 Mg\n0.000000 0.257573 0.744468 Mg\n0.500000 0.253054 0.751976 Mg\n0.000000 0.742427 0.744468 Mg\n0.500000 0.746946 0.751976 Mg\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.259709 O\n0.500000 0.000000 0.253875 O\n0.000000 0.500000 0.253875 O\n0.500000 0.500000 0.257888 O\n0.000000 0.000000 0.740291 O\n0.500000 0.000000 0.746125 O\n0.000000 0.500000 0.746125 O\n0.500000 0.500000 0.742112 O\n0.249620 0.249620 0.249682 O\n0.750380 0.249620 0.249682 O\n0.249620 0.750380 0.249682 O\n0.750380 0.750380 0.249682 O\n0.249620 0.249620 0.750318 O\n0.750380 0.249620 0.750318 O\n0.249620 0.750380 0.750318 O\n0.750380 0.750380 0.750318 O\n0.257749 0.000000 0.000000 O\n0.742251 0.000000 0.000000 O\n0.235677 0.500000 0.000000 O\n0.764323 0.500000 0.000000 O\n0.250454 0.000000 0.500000 O\n0.749546 0.000000 0.500000 O\n0.248928 0.500000 0.500000 O\n0.751072 0.500000 0.500000 O\n0.000000 0.257749 0.000000 O\n0.500000 0.235677 0.000000 O\n0.000000 0.742251 0.000000 O\n0.500000 0.764323 0.000000 O\n0.000000 0.250454 0.500000 O\n0.500000 0.248928 0.500000 O\n0.000000 0.749546 0.500000 O\n0.500000 0.751072 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Y",
"density": 3.6449260810807504,
"density_atomic": 0.10115835740499282,
"volume": 632.6714039431524,
"volume_molar": 5.953181639644505,
"formula_full": "Y1 Mg30 Ni1 O32",
"formula_reduced": "YMg30NiO32",
"formula_anonymous": "ABC30D32",
"energy": -409.33815735,
"energy_per_atom": -6.39590870859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.81315735,
"band_gap": 1.1713000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9988163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.208000Z",
"spacegroup": 123
},
{
"id": "mp-1037656",
"created_at": "2022-09-04T14:39:49.874581Z",
"structure_string": "Li1 Y1 Mg30 O32\n1.0\n8.561166 0.000000 0.000000\n0.000000 8.561166 0.000000\n0.000000 0.000000 8.573890\nLi Y Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.500000 Li\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 0.252624 0.259880 Mg\n0.000000 0.252624 0.740120 Mg\n0.000000 0.747376 0.259880 Mg\n0.000000 0.747376 0.740120 Mg\n0.500000 0.249925 0.251555 Mg\n0.500000 0.249925 0.748445 Mg\n0.500000 0.750075 0.251555 Mg\n0.500000 0.750075 0.748445 Mg\n0.252624 0.000000 0.259880 Mg\n0.252624 0.000000 0.740120 Mg\n0.249925 0.500000 0.251555 Mg\n0.249925 0.500000 0.748445 Mg\n0.747376 0.000000 0.259880 Mg\n0.747376 0.000000 0.740120 Mg\n0.750075 0.500000 0.251555 Mg\n0.750075 0.500000 0.748445 Mg\n0.255667 0.255667 0.000000 Mg\n0.247387 0.247387 0.500000 Mg\n0.255667 0.744333 0.000000 Mg\n0.247387 0.752613 0.500000 Mg\n0.744333 0.255667 0.000000 Mg\n0.752613 0.247387 0.500000 Mg\n0.744333 0.744333 0.000000 Mg\n0.752613 0.752613 0.500000 Mg\n0.259679 0.000000 0.000000 O\n0.258322 0.000000 0.500000 O\n0.251534 0.500000 0.000000 O\n0.251104 0.500000 0.500000 O\n0.740321 0.000000 0.000000 O\n0.741678 0.000000 0.500000 O\n0.748466 0.500000 0.000000 O\n0.748896 0.500000 0.500000 O\n0.249488 0.249488 0.248662 O\n0.249488 0.249488 0.751338 O\n0.249488 0.750512 0.248662 O\n0.249488 0.750512 0.751338 O\n0.750512 0.249488 0.248662 O\n0.750512 0.249488 0.751338 O\n0.750512 0.750512 0.248662 O\n0.750512 0.750512 0.751338 O\n0.000000 0.000000 0.257103 O\n0.000000 0.000000 0.742897 O\n0.000000 0.500000 0.249543 O\n0.000000 0.500000 0.750457 O\n0.500000 0.000000 0.249543 O\n0.500000 0.000000 0.750457 O\n0.500000 0.500000 0.249107 O\n0.500000 0.500000 0.750893 O\n0.000000 0.259679 0.000000 O\n0.000000 0.258322 0.500000 O\n0.000000 0.740321 0.000000 O\n0.000000 0.741678 0.500000 O\n0.500000 0.251534 0.000000 O\n0.500000 0.251104 0.500000 O\n0.500000 0.748466 0.000000 O\n0.500000 0.748896 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Y",
"Mg",
"O"
],
"chemical_system": "Li-Mg-O-Y",
"density": 3.532885003970466,
"density_atomic": 0.10184418345138105,
"volume": 628.4109492669523,
"volume_molar": 5.913092486891885,
"formula_full": "Li1 Y1 Mg30 O32",
"formula_reduced": "LiYMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -409.61268337,
"energy_per_atom": -6.40019817765625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.62868337,
"band_gap": 4.344299999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.531000Z",
"spacegroup": 123
},
{
"id": "mp-1036880",
"created_at": "2022-09-04T14:40:07.276439Z",
"structure_string": "Mg30 Co1 C1 O32\n1.0\n8.501418 0.000000 0.000000\n0.000000 8.501418 0.000000\n0.000000 0.000000 8.515921\nMg Co C 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 0.246910 0.251900 Mg\n0.000000 0.246910 0.748100 Mg\n0.000000 0.753090 0.251900 Mg\n0.000000 0.753090 0.748100 Mg\n0.500000 0.249301 0.250497 Mg\n0.500000 0.249301 0.749503 Mg\n0.500000 0.750699 0.250497 Mg\n0.500000 0.750699 0.749503 Mg\n0.246910 0.000000 0.251900 Mg\n0.246910 0.000000 0.748100 Mg\n0.249301 0.500000 0.250497 Mg\n0.249301 0.500000 0.749503 Mg\n0.753090 0.000000 0.251900 Mg\n0.753090 0.000000 0.748100 Mg\n0.750699 0.500000 0.250497 Mg\n0.750699 0.500000 0.749503 Mg\n0.249726 0.249726 0.000000 Mg\n0.247844 0.247844 0.500000 Mg\n0.249726 0.750274 0.000000 Mg\n0.247844 0.752156 0.500000 Mg\n0.750274 0.249726 0.000000 Mg\n0.752156 0.247844 0.500000 Mg\n0.750274 0.750274 0.000000 Mg\n0.752156 0.752156 0.500000 Mg\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 C\n0.249213 0.000000 0.000000 O\n0.252714 0.000000 0.500000 O\n0.249429 0.500000 0.000000 O\n0.249557 0.500000 0.500000 O\n0.750787 0.000000 0.000000 O\n0.747286 0.000000 0.500000 O\n0.750571 0.500000 0.000000 O\n0.750443 0.500000 0.500000 O\n0.249193 0.249193 0.250079 O\n0.249193 0.249193 0.749921 O\n0.249193 0.750807 0.250079 O\n0.249193 0.750807 0.749921 O\n0.750807 0.249193 0.250079 O\n0.750807 0.249193 0.749921 O\n0.750807 0.750807 0.250079 O\n0.750807 0.750807 0.749921 O\n0.000000 0.000000 0.254842 O\n0.000000 0.000000 0.745158 O\n0.000000 0.500000 0.249826 O\n0.000000 0.500000 0.750174 O\n0.500000 0.000000 0.249826 O\n0.500000 0.000000 0.750174 O\n0.500000 0.500000 0.249817 O\n0.500000 0.500000 0.750183 O\n0.000000 0.249213 0.000000 O\n0.000000 0.252714 0.500000 O\n0.000000 0.750787 0.000000 O\n0.000000 0.747286 0.500000 O\n0.500000 0.249429 0.000000 O\n0.500000 0.249557 0.500000 O\n0.500000 0.750571 0.000000 O\n0.500000 0.750443 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Co",
"C",
"O"
],
"chemical_system": "C-Co-Mg-O",
"density": 3.5399187399260663,
"density_atomic": 0.10398378211558078,
"volume": 615.4805941647927,
"volume_molar": 5.791423082982526,
"formula_full": "Mg30 Co1 C1 O32",
"formula_reduced": "Mg30CoCO32",
"formula_anonymous": "ABC30D32",
"energy": -403.28026326,
"energy_per_atom": -6.3012541134375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.65826326,
"band_gap": 0.8777999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.718000Z",
"spacegroup": 123
},
{
"id": "mp-1040233",
"created_at": "2022-09-04T14:40:07.053602Z",
"structure_string": "K1 Mg30 Bi1 O32\n1.0\n8.670106 0.000000 0.000000\n0.000000 8.670106 0.000000\n0.000000 0.000000 8.662227\nK Mg Bi O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 K\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\n0.243231 0.243231 0.000000 Mg\n0.756769 0.243231 0.000000 Mg\n0.243231 0.756769 0.000000 Mg\n0.756769 0.756769 0.000000 Mg\n0.248504 0.248504 0.500000 Mg\n0.751496 0.248504 0.500000 Mg\n0.248504 0.751496 0.500000 Mg\n0.751496 0.751496 0.500000 Mg\n0.250199 0.000000 0.251900 Mg\n0.749801 0.000000 0.251900 Mg\n0.241836 0.500000 0.256993 Mg\n0.758164 0.500000 0.256993 Mg\n0.250199 0.000000 0.748100 Mg\n0.749801 0.000000 0.748100 Mg\n0.241836 0.500000 0.743007 Mg\n0.758164 0.500000 0.743007 Mg\n0.000000 0.250199 0.251900 Mg\n0.500000 0.241836 0.256993 Mg\n0.000000 0.749801 0.251900 Mg\n0.500000 0.758164 0.256993 Mg\n0.000000 0.250199 0.748100 Mg\n0.500000 0.241836 0.743007 Mg\n0.000000 0.749801 0.748100 Mg\n0.500000 0.758164 0.743007 Mg\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.273706 O\n0.500000 0.000000 0.256633 O\n0.000000 0.500000 0.256633 O\n0.500000 0.500000 0.266714 O\n0.000000 0.000000 0.726294 O\n0.500000 0.000000 0.743367 O\n0.000000 0.500000 0.743367 O\n0.500000 0.500000 0.733286 O\n0.251060 0.251060 0.249103 O\n0.748940 0.251060 0.249103 O\n0.251060 0.748940 0.249103 O\n0.748940 0.748940 0.249103 O\n0.251060 0.251060 0.750897 O\n0.748940 0.251060 0.750897 O\n0.251060 0.748940 0.750897 O\n0.748940 0.748940 0.750897 O\n0.272167 0.000000 0.000000 O\n0.727833 0.000000 0.000000 O\n0.236350 0.500000 0.000000 O\n0.763650 0.500000 0.000000 O\n0.254321 0.000000 0.500000 O\n0.745679 0.000000 0.500000 O\n0.249285 0.500000 0.500000 O\n0.750715 0.500000 0.500000 O\n0.000000 0.272167 0.000000 O\n0.500000 0.236350 0.000000 O\n0.000000 0.727833 0.000000 O\n0.500000 0.763650 0.000000 O\n0.000000 0.254321 0.500000 O\n0.500000 0.249285 0.500000 O\n0.000000 0.745679 0.500000 O\n0.500000 0.750715 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-K-Mg-O",
"density": 3.79775129604828,
"density_atomic": 0.09828824920788116,
"volume": 651.1459967573439,
"volume_molar": 6.127020074661295,
"formula_full": "K1 Mg30 Bi1 O32",
"formula_reduced": "KMg30BiO32",
"formula_anonymous": "ABC30D32",
"energy": -395.90606718,
"energy_per_atom": -6.1860322996875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.92206718,
"band_gap": 3.2524,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.865000Z",
"spacegroup": 123
},
{
"id": "mp-1037190",
"created_at": "2022-09-04T14:40:00.899988Z",
"structure_string": "Mg30 Ni1 Sn1 O32\n1.0\n8.586676 0.000000 0.000000\n0.000000 8.586676 0.000000\n0.000000 0.000000 8.606062\nMg Ni Sn 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\n0.244989 0.244989 0.000000 Mg\n0.244989 0.755011 0.000000 Mg\n0.755011 0.244989 0.000000 Mg\n0.755011 0.755011 0.000000 Mg\n0.249397 0.249397 0.500000 Mg\n0.249397 0.750603 0.500000 Mg\n0.750603 0.249397 0.500000 Mg\n0.750603 0.750603 0.500000 Mg\n0.000000 0.248962 0.250040 Mg\n0.000000 0.751038 0.250040 Mg\n0.500000 0.245586 0.254371 Mg\n0.500000 0.754414 0.254371 Mg\n0.000000 0.248962 0.749960 Mg\n0.000000 0.751038 0.749960 Mg\n0.500000 0.245586 0.745629 Mg\n0.500000 0.754414 0.745629 Mg\n0.248962 0.000000 0.250040 Mg\n0.245586 0.500000 0.254371 Mg\n0.751038 0.000000 0.250040 Mg\n0.754414 0.500000 0.254371 Mg\n0.248962 0.000000 0.749960 Mg\n0.245586 0.500000 0.745629 Mg\n0.751038 0.000000 0.749960 Mg\n0.754414 0.500000 0.745629 Mg\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.252007 O\n0.000000 0.500000 0.253278 O\n0.500000 0.000000 0.253278 O\n0.500000 0.500000 0.270186 O\n0.000000 0.000000 0.747993 O\n0.000000 0.500000 0.746722 O\n0.500000 0.000000 0.746722 O\n0.500000 0.500000 0.729814 O\n0.250064 0.250064 0.249537 O\n0.250064 0.749936 0.249537 O\n0.749936 0.250064 0.249537 O\n0.749936 0.749936 0.249537 O\n0.250064 0.250064 0.750463 O\n0.250064 0.749936 0.750463 O\n0.749936 0.250064 0.750463 O\n0.749936 0.749936 0.750463 O\n0.000000 0.247478 0.000000 O\n0.000000 0.752522 0.000000 O\n0.500000 0.229803 0.000000 O\n0.500000 0.770197 0.000000 O\n0.000000 0.248924 0.500000 O\n0.000000 0.751076 0.500000 O\n0.500000 0.246650 0.500000 O\n0.500000 0.753350 0.500000 O\n0.247478 0.000000 0.000000 O\n0.229803 0.500000 0.000000 O\n0.752522 0.000000 0.000000 O\n0.770197 0.500000 0.000000 O\n0.248924 0.000000 0.500000 O\n0.246650 0.500000 0.500000 O\n0.751076 0.000000 0.500000 O\n0.753350 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ni",
"Sn",
"O"
],
"chemical_system": "Mg-Ni-O-Sn",
"density": 3.7122249535074263,
"density_atomic": 0.10086148345764477,
"volume": 634.5335980198607,
"volume_molar": 5.970704131601341,
"formula_full": "Mg30 Ni1 Sn1 O32",
"formula_reduced": "Mg30NiSnO32",
"formula_anonymous": "ABC30D32",
"energy": -401.878251,
"energy_per_atom": -6.279347671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.353251,
"band_gap": 1.8057,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.956000Z",
"spacegroup": 123
},
{
"id": "mp-1036803",
"created_at": "2022-09-04T14:40:41.203925Z",
"structure_string": "Mg30 V1 Cr1 O32\n1.0\n8.562581 0.000000 0.000000\n0.000000 8.562581 0.000000\n0.000000 0.000000 8.507578\nMg V Cr 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\n0.252532 0.000000 0.250725 Mg\n0.252532 0.000000 0.749275 Mg\n0.747468 0.000000 0.250725 Mg\n0.747468 0.000000 0.749275 Mg\n0.250003 0.500000 0.250241 Mg\n0.250003 0.500000 0.749759 Mg\n0.749997 0.500000 0.250241 Mg\n0.749997 0.500000 0.749759 Mg\n0.000000 0.252532 0.250725 Mg\n0.000000 0.252532 0.749275 Mg\n0.500000 0.250003 0.250241 Mg\n0.500000 0.250003 0.749759 Mg\n0.000000 0.747468 0.250725 Mg\n0.000000 0.747468 0.749275 Mg\n0.500000 0.749997 0.250241 Mg\n0.500000 0.749997 0.749759 Mg\n0.250751 0.250751 0.000000 Mg\n0.250521 0.250521 0.500000 Mg\n0.749249 0.250751 0.000000 Mg\n0.749479 0.250521 0.500000 Mg\n0.250751 0.749249 0.000000 Mg\n0.250521 0.749479 0.500000 Mg\n0.749249 0.749249 0.000000 Mg\n0.749479 0.749479 0.500000 Mg\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 Cr\n0.000000 0.254349 0.000000 O\n0.000000 0.259846 0.500000 O\n0.500000 0.250599 0.000000 O\n0.500000 0.251403 0.500000 O\n0.000000 0.745651 0.000000 O\n0.000000 0.740154 0.500000 O\n0.500000 0.749401 0.000000 O\n0.500000 0.748597 0.500000 O\n0.249473 0.249473 0.249818 O\n0.249473 0.249473 0.750182 O\n0.750527 0.249473 0.249818 O\n0.750527 0.249473 0.750182 O\n0.249473 0.750527 0.249818 O\n0.249473 0.750527 0.750182 O\n0.750527 0.750527 0.249818 O\n0.750527 0.750527 0.750182 O\n0.000000 0.000000 0.255667 O\n0.000000 0.000000 0.744333 O\n0.500000 0.000000 0.248835 O\n0.500000 0.000000 0.751165 O\n0.000000 0.500000 0.248835 O\n0.000000 0.500000 0.751165 O\n0.500000 0.500000 0.249668 O\n0.500000 0.500000 0.750332 O\n0.254349 0.000000 0.000000 O\n0.259846 0.000000 0.500000 O\n0.745651 0.000000 0.000000 O\n0.740154 0.000000 0.500000 O\n0.250599 0.500000 0.000000 O\n0.251403 0.500000 0.500000 O\n0.749401 0.500000 0.000000 O\n0.748597 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O-V",
"density": 3.5781219889788596,
"density_atomic": 0.10260408428751215,
"volume": 623.7568459815141,
"volume_molar": 5.869299260178622,
"formula_full": "Mg30 V1 Cr1 O32",
"formula_reduced": "Mg30VCrO32",
"formula_anonymous": "ABC30D32",
"energy": -415.65865348,
"energy_per_atom": -6.494666460625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.97565348,
"band_gap": 1.7304999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.000433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.733000Z",
"spacegroup": 123
},
{
"id": "mp-1038023",
"created_at": "2022-09-04T14:40:51.947296Z",
"structure_string": "Rb1 Mg30 Mn1 O32\n1.0\n8.647576 0.000000 0.000000\n0.000000 8.647576 0.000000\n0.000000 0.000000 8.570535\nRb Mg Mn O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Rb\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\n0.257515 0.000000 0.249598 Mg\n0.257515 0.000000 0.750402 Mg\n0.742485 0.000000 0.249598 Mg\n0.742485 0.000000 0.750402 Mg\n0.250799 0.500000 0.250465 Mg\n0.250799 0.500000 0.749535 Mg\n0.749201 0.500000 0.250465 Mg\n0.749201 0.500000 0.749535 Mg\n0.000000 0.257515 0.249598 Mg\n0.000000 0.257515 0.750402 Mg\n0.500000 0.250799 0.250465 Mg\n0.500000 0.250799 0.749535 Mg\n0.000000 0.742485 0.249598 Mg\n0.000000 0.742485 0.750402 Mg\n0.500000 0.749201 0.250465 Mg\n0.500000 0.749201 0.749535 Mg\n0.251017 0.251017 0.000000 Mg\n0.253305 0.253305 0.500000 Mg\n0.748983 0.251017 0.000000 Mg\n0.746695 0.253305 0.500000 Mg\n0.251017 0.748983 0.000000 Mg\n0.253305 0.746695 0.500000 Mg\n0.748983 0.748983 0.000000 Mg\n0.746695 0.746695 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.252045 0.000000 O\n0.000000 0.278749 0.500000 O\n0.500000 0.250606 0.000000 O\n0.500000 0.255527 0.500000 O\n0.000000 0.747955 0.000000 O\n0.000000 0.721251 0.500000 O\n0.500000 0.749394 0.000000 O\n0.500000 0.744473 0.500000 O\n0.248816 0.248816 0.249704 O\n0.248816 0.248816 0.750296 O\n0.751184 0.248816 0.249704 O\n0.751184 0.248816 0.750296 O\n0.248816 0.751184 0.249704 O\n0.248816 0.751184 0.750296 O\n0.751184 0.751184 0.249704 O\n0.751184 0.751184 0.750296 O\n0.000000 0.000000 0.217472 O\n0.000000 0.000000 0.782528 O\n0.500000 0.000000 0.243168 O\n0.500000 0.000000 0.756832 O\n0.000000 0.500000 0.243168 O\n0.000000 0.500000 0.756832 O\n0.500000 0.500000 0.247660 O\n0.500000 0.500000 0.752340 O\n0.252045 0.000000 0.000000 O\n0.278749 0.000000 0.500000 O\n0.747955 0.000000 0.000000 O\n0.721251 0.000000 0.500000 O\n0.250606 0.500000 0.000000 O\n0.255527 0.500000 0.500000 O\n0.749394 0.500000 0.000000 O\n0.744473 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O-Rb",
"density": 3.5794376227202256,
"density_atomic": 0.0998580925545449,
"volume": 640.909498296712,
"volume_molar": 6.030698770568406,
"formula_full": "Rb1 Mg30 Mn1 O32",
"formula_reduced": "RbMg30MnO32",
"formula_anonymous": "ABC30D32",
"energy": -402.76169552,
"energy_per_atom": -6.2931514925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.10969552,
"band_gap": 1.995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.004884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.991000Z",
"spacegroup": 123
},
{
"id": "mp-1040192",
"created_at": "2022-09-04T14:40:53.058051Z",
"structure_string": "K1 Mg30 Sb1 O32\n1.0\n8.636992 0.000000 0.000000\n0.000000 8.636992 0.000000\n0.000000 0.000000 8.691957\nK Mg Sb O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 K\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 0.257725 0.244257 Mg\n0.000000 0.257725 0.755743 Mg\n0.000000 0.742275 0.244257 Mg\n0.000000 0.742275 0.755743 Mg\n0.500000 0.250672 0.248602 Mg\n0.500000 0.250672 0.751398 Mg\n0.500000 0.749328 0.248602 Mg\n0.500000 0.749328 0.751398 Mg\n0.257725 0.000000 0.244257 Mg\n0.257725 0.000000 0.755743 Mg\n0.250672 0.500000 0.248602 Mg\n0.250672 0.500000 0.751398 Mg\n0.742275 0.000000 0.244257 Mg\n0.742275 0.000000 0.755743 Mg\n0.749328 0.500000 0.248602 Mg\n0.749328 0.500000 0.751398 Mg\n0.251931 0.251931 0.000000 Mg\n0.255522 0.255522 0.500000 Mg\n0.251931 0.748069 0.000000 Mg\n0.255522 0.744478 0.500000 Mg\n0.748069 0.251931 0.000000 Mg\n0.744478 0.255522 0.500000 Mg\n0.748069 0.748069 0.000000 Mg\n0.744478 0.744478 0.500000 Mg\n0.000000 0.000000 0.500000 Sb\n0.274209 0.000000 0.000000 O\n0.264920 0.000000 0.500000 O\n0.254528 0.500000 0.000000 O\n0.252622 0.500000 0.500000 O\n0.725791 0.000000 0.000000 O\n0.735080 0.000000 0.500000 O\n0.745472 0.500000 0.000000 O\n0.747378 0.500000 0.500000 O\n0.249112 0.249112 0.250640 O\n0.249112 0.249112 0.749360 O\n0.249112 0.750888 0.250640 O\n0.249112 0.750888 0.749360 O\n0.750888 0.249112 0.250640 O\n0.750888 0.249112 0.749360 O\n0.750888 0.750888 0.250640 O\n0.750888 0.750888 0.749360 O\n0.000000 0.000000 0.258346 O\n0.000000 0.000000 0.741654 O\n0.000000 0.500000 0.253207 O\n0.000000 0.500000 0.746793 O\n0.500000 0.000000 0.253207 O\n0.500000 0.000000 0.746793 O\n0.500000 0.500000 0.251270 O\n0.500000 0.500000 0.748730 O\n0.000000 0.274209 0.000000 O\n0.000000 0.264920 0.500000 O\n0.000000 0.725791 0.000000 O\n0.000000 0.735080 0.500000 O\n0.500000 0.254528 0.000000 O\n0.500000 0.252622 0.500000 O\n0.500000 0.745472 0.000000 O\n0.500000 0.747378 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Mg",
"Sb",
"O"
],
"chemical_system": "K-Mg-O-Sb",
"density": 3.590468581652792,
"density_atomic": 0.09870459483848656,
"volume": 648.3993992855674,
"volume_molar": 6.101175704995517,
"formula_full": "K1 Mg30 Sb1 O32",
"formula_reduced": "KMg30SbO32",
"formula_anonymous": "ABC30D32",
"energy": -396.10506809,
"energy_per_atom": -6.18914168890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.12106809,
"band_gap": 1.8345,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.476000Z",
"spacegroup": 123
},
{
"id": "mp-1037209",
"created_at": "2022-09-04T14:41:34.142758Z",
"structure_string": "Y1 Mg30 Nb1 O32\n1.0\n8.644093 0.000000 0.000000\n0.000000 8.644093 0.000000\n0.000000 0.000000 8.641822\nY Mg Nb O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\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\n0.254597 0.254597 0.000000 Mg\n0.745403 0.254597 0.000000 Mg\n0.254597 0.745403 0.000000 Mg\n0.745403 0.745403 0.000000 Mg\n0.250858 0.250858 0.500000 Mg\n0.749142 0.250858 0.500000 Mg\n0.250858 0.749142 0.500000 Mg\n0.749142 0.749142 0.500000 Mg\n0.256342 0.000000 0.256510 Mg\n0.743658 0.000000 0.256510 Mg\n0.249204 0.500000 0.252617 Mg\n0.750796 0.500000 0.252617 Mg\n0.256342 0.000000 0.743490 Mg\n0.743658 0.000000 0.743490 Mg\n0.249204 0.500000 0.747383 Mg\n0.750796 0.500000 0.747383 Mg\n0.000000 0.256342 0.256510 Mg\n0.500000 0.249204 0.252617 Mg\n0.000000 0.743658 0.256510 Mg\n0.500000 0.750796 0.252617 Mg\n0.000000 0.256342 0.743490 Mg\n0.500000 0.249204 0.747383 Mg\n0.000000 0.743658 0.743490 Mg\n0.500000 0.750796 0.747383 Mg\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.259101 O\n0.500000 0.000000 0.252410 O\n0.000000 0.500000 0.252410 O\n0.500000 0.500000 0.262161 O\n0.000000 0.000000 0.740899 O\n0.500000 0.000000 0.747590 O\n0.000000 0.500000 0.747590 O\n0.500000 0.500000 0.737839 O\n0.249468 0.249468 0.249195 O\n0.750532 0.249468 0.249195 O\n0.249468 0.750532 0.249195 O\n0.750532 0.750532 0.249195 O\n0.249468 0.249468 0.750805 O\n0.750532 0.249468 0.750805 O\n0.249468 0.750532 0.750805 O\n0.750532 0.750532 0.750805 O\n0.258100 0.000000 0.000000 O\n0.741900 0.000000 0.000000 O\n0.238654 0.500000 0.000000 O\n0.761346 0.500000 0.000000 O\n0.250790 0.000000 0.500000 O\n0.749210 0.000000 0.500000 O\n0.248409 0.500000 0.500000 O\n0.751591 0.500000 0.500000 O\n0.000000 0.258100 0.000000 O\n0.500000 0.238654 0.000000 O\n0.000000 0.741900 0.000000 O\n0.500000 0.761346 0.000000 O\n0.000000 0.250790 0.500000 O\n0.500000 0.248409 0.500000 O\n0.000000 0.749210 0.500000 O\n0.500000 0.751591 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Nb",
"O"
],
"chemical_system": "Mg-Nb-O-Y",
"density": 3.659252953507579,
"density_atomic": 0.0991141808175805,
"volume": 645.7199108348774,
"volume_molar": 6.075962804034814,
"formula_full": "Y1 Mg30 Nb1 O32",
"formula_reduced": "YMg30NbO32",
"formula_anonymous": "ABC30D32",
"energy": -411.67321891,
"energy_per_atom": -6.43239404546875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.68921891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1199869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.028000Z",
"spacegroup": 123
}
]
}