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=-id&page=11578",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=11576",
"results": [
{
"id": "mp-1038689",
"created_at": "2022-09-04T14:41:27.544358Z",
"structure_string": "Cs1 Hf1 Mg30 O31\n1.0\n8.736226 0.000000 0.000000\n0.000000 8.745174 0.000000\n0.000000 0.000000 8.748654\nCs Hf Mg O\n1 1 30 31\ndirect\n0.000000 0.000369 0.000000 Cs\n0.500000 0.000674 0.500000 Hf\n0.500000 0.004574 0.000000 Mg\n0.000000 0.000088 0.500000 Mg\n0.000000 0.499907 0.000000 Mg\n0.500000 0.498888 0.000000 Mg\n0.000000 0.500002 0.500000 Mg\n0.500000 0.498910 0.500000 Mg\n0.247190 0.999652 0.247023 Mg\n0.752810 0.999652 0.247023 Mg\n0.247190 0.999652 0.752977 Mg\n0.752810 0.999652 0.752977 Mg\n0.248650 0.500143 0.248552 Mg\n0.751350 0.500143 0.248552 Mg\n0.248650 0.500143 0.751448 Mg\n0.751350 0.500143 0.751448 Mg\n0.250548 0.743226 0.000000 Mg\n0.749452 0.743226 0.000000 Mg\n0.242369 0.743247 0.500000 Mg\n0.757631 0.743247 0.500000 Mg\n0.252173 0.256383 0.000000 Mg\n0.747827 0.256383 0.000000 Mg\n0.242795 0.256972 0.500000 Mg\n0.757205 0.256972 0.500000 Mg\n0.000000 0.743947 0.254079 Mg\n0.500000 0.742593 0.245263 Mg\n0.000000 0.743947 0.745921 Mg\n0.500000 0.742593 0.754737 Mg\n0.000000 0.256217 0.253247 Mg\n0.500000 0.256464 0.243892 Mg\n0.000000 0.256217 0.746753 Mg\n0.500000 0.256464 0.756108 Mg\n0.000000 0.714655 0.000000 O\n0.000000 0.743449 0.500000 O\n0.500000 0.756128 0.500000 O\n0.000000 0.284770 0.000000 O\n0.500000 0.256174 0.000000 O\n0.000000 0.256474 0.500000 O\n0.500000 0.244395 0.500000 O\n0.249052 0.751575 0.251971 O\n0.750948 0.751575 0.251971 O\n0.249052 0.751575 0.748029 O\n0.750948 0.751575 0.748029 O\n0.250675 0.248124 0.250210 O\n0.749325 0.248124 0.250210 O\n0.250675 0.248124 0.749790 O\n0.749325 0.248124 0.749790 O\n0.285724 0.998721 0.000000 O\n0.714276 0.998721 0.000000 O\n0.260657 0.999675 0.500000 O\n0.739343 0.999675 0.500000 O\n0.257127 0.498969 0.000000 O\n0.742873 0.498969 0.000000 O\n0.253763 0.500131 0.500000 O\n0.746237 0.500131 0.500000 O\n0.000000 0.999799 0.285658 O\n0.500000 0.001617 0.261055 O\n0.000000 0.999799 0.714342 O\n0.500000 0.001617 0.738945 O\n0.000000 0.500036 0.258104 O\n0.500000 0.498287 0.255361 O\n0.000000 0.500036 0.741896 O\n0.500000 0.498287 0.744639 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Cs",
"Hf",
"Mg",
"O"
],
"chemical_system": "Cs-Hf-Mg-O",
"density": 3.8172947535787545,
"density_atomic": 0.09425556327913576,
"volume": 668.395559988612,
"volume_molar": 6.389162135889597,
"formula_full": "Cs1 Hf1 Mg30 O31",
"formula_reduced": "CsHfMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -389.83703792,
"energy_per_atom": -6.18788949079365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.54003792,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.379000Z",
"spacegroup": 25
},
{
"id": "mp-1038688",
"created_at": "2022-09-04T14:46:31.428428Z",
"structure_string": "Ba1 Sr1 Mg30 O32\n1.0\n8.689432 0.000000 0.000000\n0.000000 8.689432 0.000000\n0.000000 0.000000 8.887990\nBa Sr Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\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 0.261667 0.247349 Mg\n0.000000 0.261667 0.752651 Mg\n0.000000 0.738333 0.247349 Mg\n0.000000 0.738333 0.752651 Mg\n0.500000 0.252185 0.249735 Mg\n0.500000 0.252185 0.750265 Mg\n0.500000 0.747815 0.249735 Mg\n0.500000 0.747815 0.750265 Mg\n0.261667 0.000000 0.247349 Mg\n0.261667 0.000000 0.752651 Mg\n0.252185 0.500000 0.249735 Mg\n0.252185 0.500000 0.750265 Mg\n0.738333 0.000000 0.247349 Mg\n0.738333 0.000000 0.752651 Mg\n0.747815 0.500000 0.249735 Mg\n0.747815 0.500000 0.750265 Mg\n0.256352 0.256352 0.000000 Mg\n0.258132 0.258132 0.500000 Mg\n0.256352 0.743648 0.000000 Mg\n0.258132 0.741868 0.500000 Mg\n0.743648 0.256352 0.000000 Mg\n0.741868 0.258132 0.500000 Mg\n0.743648 0.743648 0.000000 Mg\n0.741868 0.741868 0.500000 Mg\n0.272208 0.000000 0.000000 O\n0.280248 0.000000 0.500000 O\n0.255426 0.500000 0.000000 O\n0.256888 0.500000 0.500000 O\n0.727792 0.000000 0.000000 O\n0.719752 0.000000 0.500000 O\n0.744574 0.500000 0.000000 O\n0.743112 0.500000 0.500000 O\n0.250391 0.250391 0.250147 O\n0.250391 0.250391 0.749853 O\n0.250391 0.749609 0.250147 O\n0.250391 0.749609 0.749853 O\n0.749609 0.250391 0.250147 O\n0.749609 0.250391 0.749853 O\n0.749609 0.749609 0.250147 O\n0.749609 0.749609 0.749853 O\n0.000000 0.000000 0.242082 O\n0.000000 0.000000 0.757918 O\n0.000000 0.500000 0.247428 O\n0.000000 0.500000 0.752572 O\n0.500000 0.000000 0.247428 O\n0.500000 0.000000 0.752572 O\n0.500000 0.500000 0.249231 O\n0.500000 0.500000 0.750769 O\n0.000000 0.272208 0.000000 O\n0.000000 0.280248 0.500000 O\n0.000000 0.727792 0.000000 O\n0.000000 0.719752 0.500000 O\n0.500000 0.255426 0.000000 O\n0.500000 0.256888 0.500000 O\n0.500000 0.744574 0.000000 O\n0.500000 0.743112 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Mg",
"O"
],
"chemical_system": "Ba-Mg-O-Sr",
"density": 3.6276032287721836,
"density_atomic": 0.09536601573595534,
"volume": 671.0986036912773,
"volume_molar": 6.314766023856762,
"formula_full": "Ba1 Sr1 Mg30 O32",
"formula_reduced": "BaSrMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -396.42096851,
"energy_per_atom": -6.19407763296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.43696851,
"band_gap": 1.8515000000000008,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.929000Z",
"spacegroup": 123
},
{
"id": "mp-1038678",
"created_at": "2022-09-04T14:44:20.417295Z",
"structure_string": "Sr1 Mg30 Bi1 O32\n1.0\n8.703109 0.000000 0.000000\n0.000000 8.703109 0.000000\n0.000000 0.000000 8.709836\nSr Mg Bi O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Sr\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\n0.248167 0.248167 0.000000 Mg\n0.248167 0.751833 0.000000 Mg\n0.751833 0.248167 0.000000 Mg\n0.751833 0.751833 0.000000 Mg\n0.249740 0.249740 0.500000 Mg\n0.249740 0.750260 0.500000 Mg\n0.750260 0.249740 0.500000 Mg\n0.750260 0.750260 0.500000 Mg\n0.000000 0.254280 0.255429 Mg\n0.000000 0.745720 0.255429 Mg\n0.500000 0.243801 0.256900 Mg\n0.500000 0.756199 0.256900 Mg\n0.000000 0.254280 0.744571 Mg\n0.000000 0.745720 0.744571 Mg\n0.500000 0.243801 0.743100 Mg\n0.500000 0.756199 0.743100 Mg\n0.254280 0.000000 0.255429 Mg\n0.243801 0.500000 0.256900 Mg\n0.745720 0.000000 0.255429 Mg\n0.756199 0.500000 0.256900 Mg\n0.254280 0.000000 0.744571 Mg\n0.243801 0.500000 0.743100 Mg\n0.745720 0.000000 0.744571 Mg\n0.756199 0.500000 0.743100 Mg\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.269777 O\n0.000000 0.500000 0.255073 O\n0.500000 0.000000 0.255073 O\n0.500000 0.500000 0.270012 O\n0.000000 0.000000 0.730223 O\n0.000000 0.500000 0.744927 O\n0.500000 0.000000 0.744927 O\n0.500000 0.500000 0.729988 O\n0.250586 0.250586 0.248181 O\n0.250586 0.749414 0.248181 O\n0.749414 0.250586 0.248181 O\n0.749414 0.749414 0.248181 O\n0.250586 0.250586 0.751819 O\n0.250586 0.749414 0.751819 O\n0.749414 0.250586 0.751819 O\n0.749414 0.749414 0.751819 O\n0.000000 0.268015 0.000000 O\n0.000000 0.731985 0.000000 O\n0.500000 0.234089 0.000000 O\n0.500000 0.765911 0.000000 O\n0.000000 0.253361 0.500000 O\n0.000000 0.746639 0.500000 O\n0.500000 0.247526 0.500000 O\n0.500000 0.752474 0.500000 O\n0.268015 0.000000 0.000000 O\n0.234089 0.500000 0.000000 O\n0.731985 0.000000 0.000000 O\n0.765911 0.500000 0.000000 O\n0.253361 0.000000 0.500000 O\n0.247526 0.500000 0.500000 O\n0.746639 0.000000 0.500000 O\n0.752474 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Sr",
"density": 3.8705323390066813,
"density_atomic": 0.097011037849779,
"volume": 659.7187435423957,
"volume_molar": 6.207686149410387,
"formula_full": "Sr1 Mg30 Bi1 O32",
"formula_reduced": "SrMg30BiO32",
"formula_anonymous": "ABC30D32",
"energy": -396.50083233,
"energy_per_atom": -6.19532550515625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.51683233,
"band_gap": 0.1676999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.435000Z",
"spacegroup": 123
},
{
"id": "mp-1038676",
"created_at": "2022-09-04T14:46:55.539963Z",
"structure_string": "Ba1 Mg30 Nb1 O32\n1.0\n8.687712 0.000000 0.000000\n0.000000 8.687712 0.000000\n0.000000 0.000000 8.673524\nBa Mg Nb O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ba\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\n0.255359 0.255359 0.000000 Mg\n0.744641 0.255359 0.000000 Mg\n0.255359 0.744641 0.000000 Mg\n0.744641 0.744641 0.000000 Mg\n0.250348 0.250348 0.500000 Mg\n0.749652 0.250348 0.500000 Mg\n0.250348 0.749652 0.500000 Mg\n0.749652 0.749652 0.500000 Mg\n0.257334 0.000000 0.257158 Mg\n0.742666 0.000000 0.257158 Mg\n0.248448 0.500000 0.252070 Mg\n0.751552 0.500000 0.252070 Mg\n0.257334 0.000000 0.742842 Mg\n0.742666 0.000000 0.742842 Mg\n0.248448 0.500000 0.747930 Mg\n0.751552 0.500000 0.747930 Mg\n0.000000 0.257334 0.257158 Mg\n0.500000 0.248448 0.252070 Mg\n0.000000 0.742666 0.257158 Mg\n0.500000 0.751552 0.252070 Mg\n0.000000 0.257334 0.742842 Mg\n0.500000 0.248448 0.747930 Mg\n0.000000 0.742666 0.742842 Mg\n0.500000 0.751552 0.747930 Mg\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.279110 O\n0.500000 0.000000 0.257101 O\n0.000000 0.500000 0.257101 O\n0.500000 0.500000 0.261839 O\n0.000000 0.000000 0.720890 O\n0.500000 0.000000 0.742899 O\n0.000000 0.500000 0.742899 O\n0.500000 0.500000 0.738161 O\n0.249671 0.249671 0.249217 O\n0.750329 0.249671 0.249217 O\n0.249671 0.750329 0.249217 O\n0.750329 0.750329 0.249217 O\n0.249671 0.249671 0.750783 O\n0.750329 0.249671 0.750783 O\n0.249671 0.750329 0.750783 O\n0.750329 0.750329 0.750783 O\n0.278204 0.000000 0.000000 O\n0.721796 0.000000 0.000000 O\n0.242154 0.500000 0.000000 O\n0.757846 0.500000 0.000000 O\n0.255492 0.000000 0.500000 O\n0.744508 0.000000 0.500000 O\n0.249831 0.500000 0.500000 O\n0.750169 0.500000 0.500000 O\n0.000000 0.278204 0.000000 O\n0.500000 0.242154 0.000000 O\n0.000000 0.721796 0.000000 O\n0.500000 0.757846 0.000000 O\n0.000000 0.255492 0.500000 O\n0.500000 0.249831 0.500000 O\n0.000000 0.744508 0.500000 O\n0.500000 0.750169 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Nb",
"O"
],
"chemical_system": "Ba-Mg-Nb-O",
"density": 3.732182403778973,
"density_atomic": 0.09776278353197594,
"volume": 654.6458446436019,
"volume_molar": 6.159952225613848,
"formula_full": "Ba1 Mg30 Nb1 O32",
"formula_reduced": "BaMg30NbO32",
"formula_anonymous": "ABC30D32",
"energy": -403.75126342,
"energy_per_atom": -6.3086134909375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.76726342,
"band_gap": 0.1082,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0067111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.829000Z",
"spacegroup": 123
},
{
"id": "mp-1038674",
"created_at": "2022-09-04T14:45:41.928268Z",
"structure_string": "Sr1 Hf1 Mg30 O32\n1.0\n8.687001 0.000000 0.000000\n0.000000 8.687001 0.000000\n0.000000 0.000000 8.644591\nSr Hf Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Hf\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\n0.251672 0.251672 0.000000 Mg\n0.748328 0.251672 0.000000 Mg\n0.251672 0.748328 0.000000 Mg\n0.748328 0.748328 0.000000 Mg\n0.249385 0.249385 0.500000 Mg\n0.750615 0.249385 0.500000 Mg\n0.249385 0.750615 0.500000 Mg\n0.750615 0.750615 0.500000 Mg\n0.253912 0.000000 0.255374 Mg\n0.746088 0.000000 0.255374 Mg\n0.243475 0.500000 0.254500 Mg\n0.756525 0.500000 0.254500 Mg\n0.253912 0.000000 0.744626 Mg\n0.746088 0.000000 0.744626 Mg\n0.243475 0.500000 0.745500 Mg\n0.756525 0.500000 0.745500 Mg\n0.000000 0.253912 0.255374 Mg\n0.500000 0.243475 0.254500 Mg\n0.000000 0.746088 0.255374 Mg\n0.500000 0.756525 0.254500 Mg\n0.000000 0.253912 0.744626 Mg\n0.500000 0.243475 0.745500 Mg\n0.000000 0.746088 0.744626 Mg\n0.500000 0.756525 0.745500 Mg\n0.000000 0.000000 0.270304 O\n0.500000 0.000000 0.254281 O\n0.000000 0.500000 0.254281 O\n0.500000 0.500000 0.245277 O\n0.000000 0.000000 0.729696 O\n0.500000 0.000000 0.745719 O\n0.000000 0.500000 0.745719 O\n0.500000 0.500000 0.754723 O\n0.250448 0.250448 0.249617 O\n0.749552 0.250448 0.249617 O\n0.250448 0.749552 0.249617 O\n0.749552 0.749552 0.249617 O\n0.250448 0.250448 0.750383 O\n0.749552 0.250448 0.750383 O\n0.250448 0.749552 0.750383 O\n0.749552 0.749552 0.750383 O\n0.269700 0.000000 0.000000 O\n0.730300 0.000000 0.000000 O\n0.246697 0.500000 0.000000 O\n0.753303 0.500000 0.000000 O\n0.254346 0.000000 0.500000 O\n0.745654 0.000000 0.500000 O\n0.252347 0.500000 0.500000 O\n0.747653 0.500000 0.500000 O\n0.000000 0.269700 0.000000 O\n0.500000 0.246697 0.000000 O\n0.000000 0.730300 0.000000 O\n0.500000 0.753303 0.000000 O\n0.000000 0.254346 0.500000 O\n0.500000 0.252347 0.500000 O\n0.000000 0.745654 0.500000 O\n0.500000 0.747653 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Mg-O-Sr",
"density": 3.836609039618035,
"density_atomic": 0.09810604781145595,
"volume": 652.3552974328118,
"volume_molar": 6.138399104175092,
"formula_full": "Sr1 Hf1 Mg30 O32",
"formula_reduced": "SrHfMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -407.20341318,
"energy_per_atom": -6.3625533309375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.21941318,
"band_gap": 0.2663000000000011,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9278216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.835000Z",
"spacegroup": 123
},
{
"id": "mp-1038660",
"created_at": "2022-09-04T14:40:59.051905Z",
"structure_string": "Mg30 Nb1 Cr1 O32\n1.0\n8.583089 0.000000 0.000000\n0.000000 8.583089 0.000000\n0.000000 0.000000 8.533987\nMg Nb 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\n0.253266 0.000000 0.251871 Mg\n0.253266 0.000000 0.748129 Mg\n0.746734 0.000000 0.251871 Mg\n0.746734 0.000000 0.748129 Mg\n0.250152 0.500000 0.250373 Mg\n0.250152 0.500000 0.749627 Mg\n0.749848 0.500000 0.250373 Mg\n0.749848 0.500000 0.749627 Mg\n0.000000 0.253266 0.251871 Mg\n0.000000 0.253266 0.748129 Mg\n0.500000 0.250152 0.250373 Mg\n0.500000 0.250152 0.749627 Mg\n0.000000 0.746734 0.251871 Mg\n0.000000 0.746734 0.748129 Mg\n0.500000 0.749848 0.250373 Mg\n0.500000 0.749848 0.749627 Mg\n0.251764 0.251764 0.000000 Mg\n0.250514 0.250514 0.500000 Mg\n0.748236 0.251764 0.000000 Mg\n0.749486 0.250514 0.500000 Mg\n0.251764 0.748236 0.000000 Mg\n0.250514 0.749486 0.500000 Mg\n0.748236 0.748236 0.000000 Mg\n0.749486 0.749486 0.500000 Mg\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Cr\n0.000000 0.261724 0.000000 O\n0.000000 0.260124 0.500000 O\n0.500000 0.251460 0.000000 O\n0.500000 0.251334 0.500000 O\n0.000000 0.738276 0.000000 O\n0.000000 0.739876 0.500000 O\n0.500000 0.748540 0.000000 O\n0.500000 0.748666 0.500000 O\n0.249280 0.249280 0.249686 O\n0.249280 0.249280 0.750314 O\n0.750720 0.249280 0.249686 O\n0.750720 0.249280 0.750314 O\n0.249280 0.750720 0.249686 O\n0.249280 0.750720 0.750314 O\n0.750720 0.750720 0.249686 O\n0.750720 0.750720 0.750314 O\n0.000000 0.000000 0.261852 O\n0.000000 0.000000 0.738148 O\n0.500000 0.000000 0.250035 O\n0.500000 0.000000 0.749965 O\n0.000000 0.500000 0.250035 O\n0.000000 0.500000 0.749965 O\n0.500000 0.500000 0.249969 O\n0.500000 0.500000 0.750031 O\n0.261724 0.000000 0.000000 O\n0.260124 0.000000 0.500000 O\n0.738276 0.000000 0.000000 O\n0.739876 0.000000 0.500000 O\n0.251460 0.500000 0.000000 O\n0.251334 0.500000 0.500000 O\n0.748540 0.500000 0.000000 O\n0.748666 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-Nb-O",
"density": 3.6608635935167833,
"density_atomic": 0.10179835622272482,
"volume": 628.6938451144955,
"volume_molar": 5.915754422226766,
"formula_full": "Mg30 Nb1 Cr1 O32",
"formula_reduced": "Mg30NbCrO32",
"formula_anonymous": "ABC30D32",
"energy": -413.98688753,
"energy_per_atom": -6.46854511765625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.00388753,
"band_gap": 0.345600000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0074937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.784000Z",
"spacegroup": 123
},
{
"id": "mp-1038657",
"created_at": "2022-09-04T14:40:23.651713Z",
"structure_string": "Sr1 Mg30 Bi1 O32\n1.0\n8.700861 0.000000 0.000000\n0.000000 8.700861 0.000000\n0.000000 0.000000 8.796679\nSr Mg Bi O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Sr\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 0.262073 0.247714 Mg\n0.000000 0.262073 0.752286 Mg\n0.000000 0.737927 0.247714 Mg\n0.000000 0.737927 0.752286 Mg\n0.500000 0.251193 0.249646 Mg\n0.500000 0.251193 0.750354 Mg\n0.500000 0.748807 0.249646 Mg\n0.500000 0.748807 0.750354 Mg\n0.262073 0.000000 0.247714 Mg\n0.262073 0.000000 0.752286 Mg\n0.251193 0.500000 0.249646 Mg\n0.251193 0.500000 0.750354 Mg\n0.737927 0.000000 0.247714 Mg\n0.737927 0.000000 0.752286 Mg\n0.748807 0.500000 0.249646 Mg\n0.748807 0.500000 0.750354 Mg\n0.255781 0.255781 0.000000 Mg\n0.256915 0.256915 0.500000 Mg\n0.255781 0.744219 0.000000 Mg\n0.256915 0.743085 0.500000 Mg\n0.744219 0.255781 0.000000 Mg\n0.743085 0.256915 0.500000 Mg\n0.744219 0.744219 0.000000 Mg\n0.743085 0.743085 0.500000 Mg\n0.000000 0.000000 0.500000 Bi\n0.271213 0.000000 0.000000 O\n0.270428 0.000000 0.500000 O\n0.253449 0.500000 0.000000 O\n0.253036 0.500000 0.500000 O\n0.728787 0.000000 0.000000 O\n0.729572 0.000000 0.500000 O\n0.746551 0.500000 0.000000 O\n0.746964 0.500000 0.500000 O\n0.248437 0.248437 0.250487 O\n0.248437 0.248437 0.749513 O\n0.248437 0.751563 0.250487 O\n0.248437 0.751563 0.749513 O\n0.751563 0.248437 0.250487 O\n0.751563 0.248437 0.749513 O\n0.751563 0.751563 0.250487 O\n0.751563 0.751563 0.749513 O\n0.000000 0.000000 0.250767 O\n0.000000 0.000000 0.749233 O\n0.000000 0.500000 0.250876 O\n0.000000 0.500000 0.749124 O\n0.500000 0.000000 0.250876 O\n0.500000 0.000000 0.749124 O\n0.500000 0.500000 0.250535 O\n0.500000 0.500000 0.749465 O\n0.000000 0.271213 0.000000 O\n0.000000 0.270428 0.500000 O\n0.000000 0.728787 0.000000 O\n0.000000 0.729572 0.500000 O\n0.500000 0.253449 0.000000 O\n0.500000 0.253036 0.500000 O\n0.500000 0.746551 0.000000 O\n0.500000 0.746964 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Sr",
"density": 3.834302015497186,
"density_atomic": 0.09610296087807454,
"volume": 665.9524265979334,
"volume_molar": 6.266342581931754,
"formula_full": "Sr1 Mg30 Bi1 O32",
"formula_reduced": "SrMg30BiO32",
"formula_anonymous": "ABC30D32",
"energy": -395.98362086,
"energy_per_atom": -6.1872440759375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.99962086,
"band_gap": 0.1379999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.311000Z",
"spacegroup": 123
},
{
"id": "mp-1038644",
"created_at": "2022-09-04T14:43:23.752795Z",
"structure_string": "Sr1 Mg30 C1 O32\n1.0\n8.589890 0.000000 0.000000\n0.000000 8.589890 0.000000\n0.000000 0.000000 8.594900\nSr Mg C O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Sr\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\n0.257038 0.257038 0.000000 Mg\n0.257038 0.742962 0.000000 Mg\n0.742962 0.257038 0.000000 Mg\n0.742962 0.742962 0.000000 Mg\n0.250708 0.250708 0.500000 Mg\n0.250708 0.749292 0.500000 Mg\n0.749292 0.250708 0.500000 Mg\n0.749292 0.749292 0.500000 Mg\n0.000000 0.255368 0.254799 Mg\n0.000000 0.744632 0.254799 Mg\n0.500000 0.252169 0.248715 Mg\n0.500000 0.747831 0.248715 Mg\n0.000000 0.255368 0.745201 Mg\n0.000000 0.744632 0.745201 Mg\n0.500000 0.252169 0.751285 Mg\n0.500000 0.747831 0.751285 Mg\n0.255368 0.000000 0.254799 Mg\n0.252169 0.500000 0.248715 Mg\n0.744632 0.000000 0.254799 Mg\n0.747831 0.500000 0.248715 Mg\n0.255368 0.000000 0.745201 Mg\n0.252169 0.500000 0.751285 Mg\n0.744632 0.000000 0.745201 Mg\n0.747831 0.500000 0.751285 Mg\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.270050 O\n0.000000 0.500000 0.253351 O\n0.500000 0.000000 0.253351 O\n0.500000 0.500000 0.252487 O\n0.000000 0.000000 0.729950 O\n0.000000 0.500000 0.746649 O\n0.500000 0.000000 0.746649 O\n0.500000 0.500000 0.747513 O\n0.250307 0.250307 0.249188 O\n0.250307 0.749693 0.249188 O\n0.749693 0.250307 0.249188 O\n0.749693 0.749693 0.249188 O\n0.250307 0.250307 0.750812 O\n0.250307 0.749693 0.750812 O\n0.749693 0.250307 0.750812 O\n0.749693 0.749693 0.750812 O\n0.000000 0.270463 0.000000 O\n0.000000 0.729537 0.000000 O\n0.500000 0.251985 0.000000 O\n0.500000 0.748015 0.000000 O\n0.000000 0.253923 0.500000 O\n0.000000 0.746077 0.500000 O\n0.500000 0.251549 0.500000 O\n0.500000 0.748451 0.500000 O\n0.270463 0.000000 0.000000 O\n0.251985 0.500000 0.000000 O\n0.729537 0.000000 0.000000 O\n0.748015 0.500000 0.000000 O\n0.253923 0.000000 0.500000 O\n0.251549 0.500000 0.500000 O\n0.746077 0.000000 0.500000 O\n0.748451 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"C",
"O"
],
"chemical_system": "C-Mg-O-Sr",
"density": 3.510626244973161,
"density_atomic": 0.10091690925330259,
"volume": 634.1850981519784,
"volume_molar": 5.967424889008797,
"formula_full": "Sr1 Mg30 C1 O32",
"formula_reduced": "SrMg30CO32",
"formula_anonymous": "ABC30D32",
"energy": -399.88791588,
"energy_per_atom": -6.248248685625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.90391588,
"band_gap": 3.0427,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.929000Z",
"spacegroup": 123
},
{
"id": "mp-1038639",
"created_at": "2022-09-04T14:44:24.338285Z",
"structure_string": "Ba1 Mg30 Cr1 O32\n1.0\n8.644614 0.000000 0.000000\n0.000000 8.644614 0.000000\n0.000000 0.000000 8.723986\nBa Mg Cr O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ba\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\n0.256868 0.256868 0.000000 Mg\n0.256868 0.743132 0.000000 Mg\n0.743132 0.256868 0.000000 Mg\n0.743132 0.743132 0.000000 Mg\n0.250687 0.250687 0.500000 Mg\n0.250687 0.749313 0.500000 Mg\n0.749313 0.250687 0.500000 Mg\n0.749313 0.749313 0.500000 Mg\n0.000000 0.257637 0.258056 Mg\n0.000000 0.742363 0.258056 Mg\n0.500000 0.251396 0.253336 Mg\n0.500000 0.748604 0.253336 Mg\n0.000000 0.257637 0.741944 Mg\n0.000000 0.742363 0.741944 Mg\n0.500000 0.251396 0.746664 Mg\n0.500000 0.748604 0.746664 Mg\n0.257637 0.000000 0.258056 Mg\n0.251396 0.500000 0.253336 Mg\n0.742363 0.000000 0.258056 Mg\n0.748604 0.500000 0.253336 Mg\n0.257637 0.000000 0.741944 Mg\n0.251396 0.500000 0.746664 Mg\n0.742363 0.000000 0.741944 Mg\n0.748604 0.500000 0.746664 Mg\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.278765 O\n0.000000 0.500000 0.255580 O\n0.500000 0.000000 0.255580 O\n0.500000 0.500000 0.266731 O\n0.000000 0.000000 0.721235 O\n0.000000 0.500000 0.744420 O\n0.500000 0.000000 0.744420 O\n0.500000 0.500000 0.733269 O\n0.249925 0.249925 0.249408 O\n0.249925 0.750075 0.249408 O\n0.750075 0.249925 0.249408 O\n0.750075 0.750075 0.249408 O\n0.249925 0.249925 0.750592 O\n0.249925 0.750075 0.750592 O\n0.750075 0.249925 0.750592 O\n0.750075 0.750075 0.750592 O\n0.000000 0.278982 0.000000 O\n0.000000 0.721018 0.000000 O\n0.500000 0.254281 0.000000 O\n0.500000 0.745719 0.000000 O\n0.000000 0.255193 0.500000 O\n0.000000 0.744807 0.500000 O\n0.500000 0.248550 0.500000 O\n0.500000 0.751450 0.500000 O\n0.278982 0.000000 0.000000 O\n0.254281 0.500000 0.000000 O\n0.721018 0.000000 0.000000 O\n0.745719 0.500000 0.000000 O\n0.255193 0.000000 0.500000 O\n0.248550 0.500000 0.500000 O\n0.744807 0.000000 0.500000 O\n0.751450 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-Mg-O",
"density": 3.6434833719905715,
"density_atomic": 0.09816887232419506,
"volume": 651.9378137363642,
"volume_molar": 6.134470751698511,
"formula_full": "Ba1 Mg30 Cr1 O32",
"formula_reduced": "BaMg30CrO32",
"formula_anonymous": "ABC30D32",
"energy": -405.2455284,
"energy_per_atom": -6.33196138125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.2625284,
"band_gap": 1.5460999999999991,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0057062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.908000Z",
"spacegroup": 123
},
{
"id": "mp-1038638",
"created_at": "2022-09-04T14:45:18.365337Z",
"structure_string": "Mg30 Cr1 Bi1 O32\n1.0\n8.644088 0.000000 0.000000\n0.000000 8.644088 0.000000\n0.000000 0.000000 8.650779\nMg Cr Bi 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\n0.241164 0.241164 0.000000 Mg\n0.241164 0.758836 0.000000 Mg\n0.758836 0.241164 0.000000 Mg\n0.758836 0.758836 0.000000 Mg\n0.248138 0.248138 0.500000 Mg\n0.248138 0.751862 0.500000 Mg\n0.751862 0.248138 0.500000 Mg\n0.751862 0.751862 0.500000 Mg\n0.000000 0.247979 0.250680 Mg\n0.000000 0.752021 0.250680 Mg\n0.500000 0.241481 0.257510 Mg\n0.500000 0.758519 0.257510 Mg\n0.000000 0.247979 0.749320 Mg\n0.000000 0.752021 0.749320 Mg\n0.500000 0.241481 0.742490 Mg\n0.500000 0.758519 0.742490 Mg\n0.247979 0.000000 0.250680 Mg\n0.241481 0.500000 0.257510 Mg\n0.752021 0.000000 0.250680 Mg\n0.758519 0.500000 0.257510 Mg\n0.247979 0.000000 0.749320 Mg\n0.241481 0.500000 0.742490 Mg\n0.752021 0.000000 0.749320 Mg\n0.758519 0.500000 0.742490 Mg\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.266447 O\n0.000000 0.500000 0.254386 O\n0.500000 0.000000 0.254386 O\n0.500000 0.500000 0.266289 O\n0.000000 0.000000 0.733553 O\n0.000000 0.500000 0.745614 O\n0.500000 0.000000 0.745614 O\n0.500000 0.500000 0.733711 O\n0.250839 0.250839 0.248956 O\n0.250839 0.749161 0.248956 O\n0.749161 0.250839 0.248956 O\n0.749161 0.749161 0.248956 O\n0.250839 0.250839 0.751044 O\n0.250839 0.749161 0.751044 O\n0.749161 0.250839 0.751044 O\n0.749161 0.749161 0.751044 O\n0.000000 0.263352 0.000000 O\n0.000000 0.736648 0.000000 O\n0.500000 0.235125 0.000000 O\n0.500000 0.764875 0.000000 O\n0.000000 0.251927 0.500000 O\n0.000000 0.748073 0.500000 O\n0.500000 0.249781 0.500000 O\n0.500000 0.750219 0.500000 O\n0.263352 0.000000 0.000000 O\n0.235125 0.500000 0.000000 O\n0.736648 0.000000 0.000000 O\n0.764875 0.500000 0.000000 O\n0.251927 0.000000 0.500000 O\n0.249781 0.500000 0.500000 O\n0.748073 0.000000 0.500000 O\n0.750219 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Bi",
"O"
],
"chemical_system": "Bi-Cr-Mg-O",
"density": 3.858837389200659,
"density_atomic": 0.0990116727272327,
"volume": 646.3884331730626,
"volume_molar": 6.082253328443807,
"formula_full": "Mg30 Cr1 Bi1 O32",
"formula_reduced": "Mg30CrBiO32",
"formula_anonymous": "ABC30D32",
"energy": -404.00291897,
"energy_per_atom": -6.31254560890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.01991897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.994191,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.487000Z",
"spacegroup": 123
},
{
"id": "mp-1038632",
"created_at": "2022-09-04T14:40:14.760704Z",
"structure_string": "Ba1 Mg30 Bi1 O32\n1.0\n8.764600 0.000000 0.000000\n-0.000000 8.773348 -0.000000\n0.000000 0.000000 8.773348\nBa Mg Bi O\n1 30 1 32\ndirect\n-0.000000 -0.000000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Mg\n-0.000000 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\n-0.000000 0.250231 0.250231 Mg\n-0.000000 0.250231 0.749769 Mg\n-0.000000 0.749769 0.250231 Mg\n-0.000000 0.749769 0.749769 Mg\n0.500000 0.249747 0.249747 Mg\n0.500000 0.249747 0.750253 Mg\n0.500000 0.750253 0.249747 Mg\n0.500000 0.750253 0.750253 Mg\n0.258706 -0.000000 0.256754 Mg\n0.258706 -0.000000 0.743246 Mg\n0.258091 0.500000 0.243281 Mg\n0.258091 0.500000 0.756719 Mg\n0.741294 -0.000000 0.256754 Mg\n0.741294 -0.000000 0.743246 Mg\n0.741909 0.500000 0.243281 Mg\n0.741909 0.500000 0.756719 Mg\n0.258706 0.256754 0.000000 Mg\n0.258091 0.243281 0.500000 Mg\n0.258706 0.743246 0.000000 Mg\n0.258091 0.756719 0.500000 Mg\n0.741294 0.256754 0.000000 Mg\n0.741909 0.243281 0.500000 Mg\n0.741294 0.743246 0.000000 Mg\n0.741909 0.756719 0.500000 Mg\n-0.000000 0.500000 0.500000 Bi\n0.278823 -0.000000 0.000000 O\n0.258684 -0.000000 0.500000 O\n0.258684 0.500000 0.000000 O\n0.268388 0.500000 0.500000 O\n0.721177 -0.000000 0.000000 O\n0.741316 -0.000000 0.500000 O\n0.741316 0.500000 0.000000 O\n0.731612 0.500000 0.500000 O\n0.248979 0.250436 0.250436 O\n0.248979 0.250436 0.749564 O\n0.248979 0.749564 0.250436 O\n0.248979 0.749564 0.749564 O\n0.751021 0.250436 0.250436 O\n0.751021 0.250436 0.749564 O\n0.751021 0.749564 0.250436 O\n0.751021 0.749564 0.749564 O\n-0.000000 -0.000000 0.277199 O\n-0.000000 -0.000000 0.722801 O\n-0.000000 0.500000 0.236022 O\n-0.000000 0.500000 0.763978 O\n0.500000 -0.000000 0.255921 O\n0.500000 -0.000000 0.744079 O\n0.500000 0.500000 0.248720 O\n0.500000 0.500000 0.751280 O\n-0.000000 0.277199 0.000000 O\n-0.000000 0.236022 0.500000 O\n-0.000000 0.722801 0.000000 O\n-0.000000 0.763978 0.500000 O\n0.500000 0.255921 0.000000 O\n0.500000 0.248720 0.500000 O\n0.500000 0.744079 0.000000 O\n0.500000 0.751280 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Mg-O",
"density": 3.9073571671129894,
"density_atomic": 0.09486743556739287,
"volume": 674.625593252545,
"volume_molar": 6.347953566977081,
"formula_full": "Ba1 Mg30 Bi1 O32",
"formula_reduced": "BaMg30BiO32",
"formula_anonymous": "ABC30D32",
"energy": -393.91163378,
"energy_per_atom": -6.1548692778125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.92763378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.080000Z",
"spacegroup": 123
},
{
"id": "mp-1038630",
"created_at": "2022-09-04T14:45:35.111443Z",
"structure_string": "Sr1 Mg30 Cd1 O32\n1.0\n8.636666 0.000000 0.000000\n0.000000 8.636666 0.000000\n0.000000 0.000000 8.634733\nSr Mg Cd O\n1 30 1 32\ndirect\n0.000000 0.000000 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\n0.252806 0.252806 0.000000 Mg\n0.747194 0.252806 0.000000 Mg\n0.252806 0.747194 0.000000 Mg\n0.747194 0.747194 0.000000 Mg\n0.250275 0.250275 0.500000 Mg\n0.749725 0.250275 0.500000 Mg\n0.250275 0.749725 0.500000 Mg\n0.749725 0.749725 0.500000 Mg\n0.255108 0.000000 0.255168 Mg\n0.744892 0.000000 0.255168 Mg\n0.248050 0.500000 0.252756 Mg\n0.751950 0.500000 0.252756 Mg\n0.255108 0.000000 0.744832 Mg\n0.744892 0.000000 0.744832 Mg\n0.248050 0.500000 0.747244 Mg\n0.751950 0.500000 0.747244 Mg\n0.000000 0.255108 0.255168 Mg\n0.500000 0.248050 0.252756 Mg\n0.000000 0.744892 0.255168 Mg\n0.500000 0.751950 0.252756 Mg\n0.000000 0.255108 0.744832 Mg\n0.500000 0.248050 0.747244 Mg\n0.000000 0.744892 0.744832 Mg\n0.500000 0.751950 0.747244 Mg\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.270058 O\n0.500000 0.000000 0.255584 O\n0.000000 0.500000 0.255584 O\n0.500000 0.500000 0.264551 O\n0.000000 0.000000 0.729942 O\n0.500000 0.000000 0.744416 O\n0.000000 0.500000 0.744416 O\n0.500000 0.500000 0.735449 O\n0.250132 0.250132 0.249507 O\n0.749868 0.250132 0.249507 O\n0.250132 0.749868 0.249507 O\n0.749868 0.749868 0.249507 O\n0.250132 0.250132 0.750493 O\n0.749868 0.250132 0.750493 O\n0.250132 0.749868 0.750493 O\n0.749868 0.749868 0.750493 O\n0.268732 0.000000 0.000000 O\n0.731268 0.000000 0.000000 O\n0.239048 0.500000 0.000000 O\n0.760952 0.500000 0.000000 O\n0.253238 0.000000 0.500000 O\n0.746762 0.000000 0.500000 O\n0.248938 0.500000 0.500000 O\n0.751062 0.500000 0.500000 O\n0.000000 0.268732 0.000000 O\n0.500000 0.239048 0.000000 O\n0.000000 0.731268 0.000000 O\n0.500000 0.760952 0.000000 O\n0.000000 0.253238 0.500000 O\n0.500000 0.248938 0.500000 O\n0.000000 0.746762 0.500000 O\n0.500000 0.751062 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-O-Sr",
"density": 3.715529185015058,
"density_atomic": 0.09936622969731775,
"volume": 644.0820004437342,
"volume_molar": 6.060550730710233,
"formula_full": "Sr1 Mg30 Cd1 O32",
"formula_reduced": "SrMg30CdO32",
"formula_anonymous": "ABC30D32",
"energy": -397.85040558,
"energy_per_atom": -6.2164125871875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.86640558,
"band_gap": 3.7709,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003131,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.651000Z",
"spacegroup": 123
}
]
}