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=10412",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=10410",
"results": [
{
"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-1038237",
"created_at": "2022-09-04T14:40:08.280353Z",
"structure_string": "Mg30 Ti1 Al1 O32\n1.0\n8.529538 0.000000 0.000000\n0.000000 8.529538 0.000000\n0.000000 0.000000 8.523112\nMg Ti Al 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\n0.250210 0.000000 0.251538 Mg\n0.250210 0.000000 0.748462 Mg\n0.749790 0.000000 0.251538 Mg\n0.749790 0.000000 0.748462 Mg\n0.250094 0.500000 0.250481 Mg\n0.250094 0.500000 0.749519 Mg\n0.749906 0.500000 0.250481 Mg\n0.749906 0.500000 0.749519 Mg\n0.000000 0.250210 0.251538 Mg\n0.000000 0.250210 0.748462 Mg\n0.500000 0.250094 0.250481 Mg\n0.500000 0.250094 0.749519 Mg\n0.000000 0.749790 0.251538 Mg\n0.000000 0.749790 0.748462 Mg\n0.500000 0.749906 0.250481 Mg\n0.500000 0.749906 0.749519 Mg\n0.250410 0.250410 0.000000 Mg\n0.250505 0.250505 0.500000 Mg\n0.749590 0.250410 0.000000 Mg\n0.749495 0.250505 0.500000 Mg\n0.250410 0.749590 0.000000 Mg\n0.250505 0.749495 0.500000 Mg\n0.749590 0.749590 0.000000 Mg\n0.749495 0.749495 0.500000 Mg\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n0.000000 0.237073 0.000000 O\n0.000000 0.259574 0.500000 O\n0.500000 0.248161 0.000000 O\n0.500000 0.250952 0.500000 O\n0.000000 0.762927 0.000000 O\n0.000000 0.740426 0.500000 O\n0.500000 0.751839 0.000000 O\n0.500000 0.749048 0.500000 O\n0.249718 0.249718 0.249416 O\n0.249718 0.249718 0.750584 O\n0.750282 0.249718 0.249416 O\n0.750282 0.249718 0.750584 O\n0.249718 0.750282 0.249416 O\n0.249718 0.750282 0.750584 O\n0.750282 0.750282 0.249416 O\n0.750282 0.750282 0.750584 O\n0.000000 0.000000 0.224079 O\n0.000000 0.000000 0.775921 O\n0.500000 0.000000 0.245726 O\n0.500000 0.000000 0.754274 O\n0.000000 0.500000 0.245726 O\n0.000000 0.500000 0.754274 O\n0.500000 0.500000 0.248634 O\n0.500000 0.500000 0.751366 O\n0.237073 0.000000 0.000000 O\n0.259574 0.000000 0.500000 O\n0.762927 0.000000 0.000000 O\n0.740426 0.000000 0.500000 O\n0.248161 0.500000 0.000000 O\n0.250952 0.500000 0.500000 O\n0.751839 0.500000 0.000000 O\n0.749048 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Al",
"O"
],
"chemical_system": "Al-Mg-O-Ti",
"density": 3.5241059444066676,
"density_atomic": 0.10321213501254604,
"volume": 620.0821249576944,
"volume_molar": 5.834721623836164,
"formula_full": "Mg30 Ti1 Al1 O32",
"formula_reduced": "Mg30TiAlO32",
"formula_anonymous": "ABC30D32",
"energy": -409.21184684,
"energy_per_atom": -6.393935106875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.22784684,
"band_gap": 0.2117000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7277287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.768000Z",
"spacegroup": 123
},
{
"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-1037669",
"created_at": "2022-09-04T14:40:40.819638Z",
"structure_string": "Cs1 Y1 Mg30 O32\n1.0\n8.695516 0.000000 0.000000\n0.000000 8.695516 0.000000\n0.000000 0.000000 8.857031\nCs Y Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.500000 Cs\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 0.260755 0.253431 Mg\n0.000000 0.260755 0.746569 Mg\n0.000000 0.739245 0.253431 Mg\n0.000000 0.739245 0.746569 Mg\n0.500000 0.251547 0.251266 Mg\n0.500000 0.251547 0.748734 Mg\n0.500000 0.748453 0.251266 Mg\n0.500000 0.748453 0.748734 Mg\n0.260755 0.000000 0.253431 Mg\n0.260755 0.000000 0.746569 Mg\n0.251547 0.500000 0.251266 Mg\n0.251547 0.500000 0.748734 Mg\n0.739245 0.000000 0.253431 Mg\n0.739245 0.000000 0.746569 Mg\n0.748453 0.500000 0.251266 Mg\n0.748453 0.500000 0.748734 Mg\n0.256593 0.256593 0.000000 Mg\n0.255651 0.255651 0.500000 Mg\n0.256593 0.743407 0.000000 Mg\n0.255651 0.744349 0.500000 Mg\n0.743407 0.256593 0.000000 Mg\n0.744349 0.255651 0.500000 Mg\n0.743407 0.743407 0.000000 Mg\n0.744349 0.744349 0.500000 Mg\n0.262082 0.000000 0.000000 O\n0.286142 0.000000 0.500000 O\n0.253671 0.500000 0.000000 O\n0.257870 0.500000 0.500000 O\n0.737918 0.000000 0.000000 O\n0.713858 0.000000 0.500000 O\n0.746329 0.500000 0.000000 O\n0.742130 0.500000 0.500000 O\n0.249771 0.249771 0.250270 O\n0.249771 0.249771 0.749730 O\n0.249771 0.750229 0.250270 O\n0.249771 0.750229 0.749730 O\n0.750229 0.249771 0.250270 O\n0.750229 0.249771 0.749730 O\n0.750229 0.750229 0.250270 O\n0.750229 0.750229 0.749730 O\n0.000000 0.000000 0.230570 O\n0.000000 0.000000 0.769430 O\n0.000000 0.500000 0.242626 O\n0.000000 0.500000 0.757374 O\n0.500000 0.000000 0.242626 O\n0.500000 0.000000 0.757374 O\n0.500000 0.500000 0.247202 O\n0.500000 0.500000 0.752798 O\n0.000000 0.262082 0.000000 O\n0.000000 0.286142 0.500000 O\n0.000000 0.737918 0.000000 O\n0.000000 0.713858 0.500000 O\n0.500000 0.253671 0.000000 O\n0.500000 0.257870 0.500000 O\n0.500000 0.746329 0.000000 O\n0.500000 0.742130 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cs",
"Y",
"Mg",
"O"
],
"chemical_system": "Cs-Mg-O-Y",
"density": 3.6274159164088635,
"density_atomic": 0.09556549027215955,
"volume": 669.6978147418629,
"volume_molar": 6.301585167249846,
"formula_full": "Cs1 Y1 Mg30 O32",
"formula_reduced": "CsYMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -399.14928211,
"energy_per_atom": -6.23670753296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.16528211,
"band_gap": 1.7733999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.656000Z",
"spacegroup": 123
},
{
"id": "mp-1039695",
"created_at": "2022-09-04T14:40:40.523635Z",
"structure_string": "Na1 Mg30 Ga1 O32\n1.0\n8.528938 0.000000 0.000000\n0.000000 8.528938 0.000000\n0.000000 0.000000 8.533219\nNa Mg Ga O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246262 0.246262 0.000000 Mg\n0.246262 0.753738 0.000000 Mg\n0.753738 0.246262 0.000000 Mg\n0.753738 0.753738 0.000000 Mg\n0.248721 0.248721 0.500000 Mg\n0.248721 0.751279 0.500000 Mg\n0.751279 0.248721 0.500000 Mg\n0.751279 0.751279 0.500000 Mg\n0.000000 0.247721 0.249021 Mg\n0.000000 0.752279 0.249021 Mg\n0.500000 0.247619 0.251225 Mg\n0.500000 0.752381 0.251225 Mg\n0.000000 0.247721 0.750979 Mg\n0.000000 0.752279 0.750979 Mg\n0.500000 0.247619 0.748775 Mg\n0.500000 0.752381 0.748775 Mg\n0.247721 0.000000 0.249021 Mg\n0.247619 0.500000 0.251225 Mg\n0.752279 0.000000 0.249021 Mg\n0.752381 0.500000 0.251225 Mg\n0.247721 0.000000 0.750979 Mg\n0.247619 0.500000 0.748775 Mg\n0.752279 0.000000 0.750979 Mg\n0.752381 0.500000 0.748775 Mg\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.262605 O\n0.000000 0.500000 0.250594 O\n0.500000 0.000000 0.250594 O\n0.500000 0.500000 0.243114 O\n0.000000 0.000000 0.737395 O\n0.000000 0.500000 0.749406 O\n0.500000 0.000000 0.749406 O\n0.500000 0.500000 0.756886 O\n0.250874 0.250874 0.249530 O\n0.250874 0.749126 0.249530 O\n0.749126 0.250874 0.249530 O\n0.749126 0.749126 0.249530 O\n0.250874 0.250874 0.750470 O\n0.250874 0.749126 0.750470 O\n0.749126 0.250874 0.750470 O\n0.749126 0.749126 0.750470 O\n0.000000 0.264536 0.000000 O\n0.000000 0.735464 0.000000 O\n0.500000 0.260637 0.000000 O\n0.500000 0.739363 0.000000 O\n0.000000 0.252993 0.500000 O\n0.000000 0.747007 0.500000 O\n0.500000 0.252553 0.500000 O\n0.500000 0.747447 0.500000 O\n0.264536 0.000000 0.000000 O\n0.260637 0.500000 0.000000 O\n0.735464 0.000000 0.000000 O\n0.739363 0.500000 0.000000 O\n0.252993 0.000000 0.500000 O\n0.252553 0.500000 0.500000 O\n0.747007 0.000000 0.500000 O\n0.747447 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-Mg-Na-O",
"density": 3.568216444168926,
"density_atomic": 0.10310439246704578,
"volume": 620.7301014886992,
"volume_molar": 5.840818820521926,
"formula_full": "Na1 Mg30 Ga1 O32",
"formula_reduced": "NaMg30GaO32",
"formula_anonymous": "ABC30D32",
"energy": -401.62737577,
"energy_per_atom": -6.27542774640625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.64337577,
"band_gap": 4.0702,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017534,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.694000Z",
"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-1040242",
"created_at": "2022-09-04T14:40:43.691285Z",
"structure_string": "K1 Mg30 W1 O32\n1.0\n8.606434 0.000000 0.000000\n0.000000 8.606434 0.000000\n0.000000 0.000000 8.681200\nK Mg W 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 0.255075 0.245371 Mg\n0.000000 0.255075 0.754629 Mg\n0.000000 0.744925 0.245371 Mg\n0.000000 0.744925 0.754629 Mg\n0.500000 0.250232 0.248812 Mg\n0.500000 0.250232 0.751188 Mg\n0.500000 0.749768 0.248812 Mg\n0.500000 0.749768 0.751188 Mg\n0.255075 0.000000 0.245371 Mg\n0.255075 0.000000 0.754629 Mg\n0.250232 0.500000 0.248812 Mg\n0.250232 0.500000 0.751188 Mg\n0.744925 0.000000 0.245371 Mg\n0.744925 0.000000 0.754629 Mg\n0.749768 0.500000 0.248812 Mg\n0.749768 0.500000 0.751188 Mg\n0.251645 0.251645 0.000000 Mg\n0.253583 0.253583 0.500000 Mg\n0.251645 0.748355 0.000000 Mg\n0.253583 0.746417 0.500000 Mg\n0.748355 0.251645 0.000000 Mg\n0.746417 0.253583 0.500000 Mg\n0.748355 0.748355 0.000000 Mg\n0.746417 0.746417 0.500000 Mg\n0.000000 0.000000 0.500000 W\n0.274408 0.000000 0.000000 O\n0.254817 0.000000 0.500000 O\n0.254388 0.500000 0.000000 O\n0.250643 0.500000 0.500000 O\n0.725592 0.000000 0.000000 O\n0.745183 0.000000 0.500000 O\n0.745612 0.500000 0.000000 O\n0.749357 0.500000 0.500000 O\n0.249234 0.249234 0.250864 O\n0.249234 0.249234 0.749136 O\n0.249234 0.750766 0.250864 O\n0.249234 0.750766 0.749136 O\n0.750766 0.249234 0.250864 O\n0.750766 0.249234 0.749136 O\n0.750766 0.750766 0.250864 O\n0.750766 0.750766 0.749136 O\n0.000000 0.000000 0.262145 O\n0.000000 0.000000 0.737855 O\n0.000000 0.500000 0.255852 O\n0.000000 0.500000 0.744148 O\n0.500000 0.000000 0.255852 O\n0.500000 0.000000 0.744148 O\n0.500000 0.500000 0.252060 O\n0.500000 0.500000 0.747940 O\n0.000000 0.274408 0.000000 O\n0.000000 0.254817 0.500000 O\n0.000000 0.725592 0.000000 O\n0.000000 0.745183 0.500000 O\n0.500000 0.254388 0.000000 O\n0.500000 0.250643 0.500000 O\n0.500000 0.745612 0.000000 O\n0.500000 0.749357 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Mg",
"W",
"O"
],
"chemical_system": "K-Mg-O-W",
"density": 3.780806275598834,
"density_atomic": 0.09952993649631803,
"volume": 643.0226146318057,
"volume_molar": 6.050582339337453,
"formula_full": "K1 Mg30 W1 O32",
"formula_reduced": "KMg30WO32",
"formula_anonymous": "ABC30D32",
"energy": -406.46051681,
"energy_per_atom": -6.35094557515625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.03851681,
"band_gap": 2.5145,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0017391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.033000Z",
"spacegroup": 123
},
{
"id": "mp-1038206",
"created_at": "2022-09-04T14:40:42.174669Z",
"structure_string": "Na1 Mg30 Al1 O32\n1.0\n8.522744 0.000000 0.000000\n0.000000 8.522744 0.000000\n0.000000 0.000000 8.508486\nNa Mg Al 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\n0.249917 0.000000 0.252774 Mg\n0.249917 0.000000 0.747226 Mg\n0.750083 0.000000 0.252774 Mg\n0.750083 0.000000 0.747226 Mg\n0.249954 0.500000 0.251321 Mg\n0.249954 0.500000 0.748679 Mg\n0.750046 0.500000 0.251321 Mg\n0.750046 0.500000 0.748679 Mg\n0.000000 0.249917 0.252774 Mg\n0.000000 0.249917 0.747226 Mg\n0.500000 0.249954 0.251321 Mg\n0.500000 0.249954 0.748679 Mg\n0.000000 0.750083 0.252774 Mg\n0.000000 0.750083 0.747226 Mg\n0.500000 0.750046 0.251321 Mg\n0.500000 0.750046 0.748679 Mg\n0.250295 0.250295 0.000000 Mg\n0.248967 0.248967 0.500000 Mg\n0.749705 0.250295 0.000000 Mg\n0.751033 0.248967 0.500000 Mg\n0.250295 0.749705 0.000000 Mg\n0.248967 0.751033 0.500000 Mg\n0.749705 0.749705 0.000000 Mg\n0.751033 0.751033 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.238153 0.000000 O\n0.000000 0.261438 0.500000 O\n0.500000 0.248554 0.000000 O\n0.500000 0.251651 0.500000 O\n0.000000 0.761847 0.000000 O\n0.000000 0.738562 0.500000 O\n0.500000 0.751446 0.000000 O\n0.500000 0.748349 0.500000 O\n0.249680 0.249680 0.249195 O\n0.249680 0.249680 0.750805 O\n0.750320 0.249680 0.249195 O\n0.750320 0.249680 0.750805 O\n0.249680 0.750320 0.249195 O\n0.249680 0.750320 0.750805 O\n0.750320 0.750320 0.249195 O\n0.750320 0.750320 0.750805 O\n0.000000 0.000000 0.223326 O\n0.000000 0.000000 0.776674 O\n0.500000 0.000000 0.245396 O\n0.500000 0.000000 0.754604 O\n0.000000 0.500000 0.245396 O\n0.000000 0.500000 0.754604 O\n0.500000 0.500000 0.248495 O\n0.500000 0.500000 0.751505 O\n0.238153 0.000000 0.000000 O\n0.261438 0.000000 0.500000 O\n0.761847 0.000000 0.000000 O\n0.738562 0.000000 0.500000 O\n0.248554 0.500000 0.000000 O\n0.251651 0.500000 0.500000 O\n0.751446 0.500000 0.000000 O\n0.748349 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-Na-O",
"density": 3.468953767330423,
"density_atomic": 0.10355445757673973,
"volume": 618.0323039457029,
"volume_molar": 5.815433638418948,
"formula_full": "Na1 Mg30 Al1 O32",
"formula_reduced": "NaMg30AlO32",
"formula_anonymous": "ABC30D32",
"energy": -405.432872,
"energy_per_atom": -6.334888625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.448872,
"band_gap": 4.3813,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0126107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.971000Z",
"spacegroup": 123
},
{
"id": "mp-1037258",
"created_at": "2022-09-04T14:40:38.729866Z",
"structure_string": "Mg30 Co1 Sn1 O32\n1.0\n8.587329 0.000000 0.000000\n0.000000 8.587329 0.000000\n0.000000 0.000000 8.615420\nMg Co 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\n0.245695 0.245695 0.000000 Mg\n0.245695 0.754305 0.000000 Mg\n0.754305 0.245695 0.000000 Mg\n0.754305 0.754305 0.000000 Mg\n0.249198 0.249198 0.500000 Mg\n0.249198 0.750802 0.500000 Mg\n0.750802 0.249198 0.500000 Mg\n0.750802 0.750802 0.500000 Mg\n0.000000 0.248214 0.250506 Mg\n0.000000 0.751786 0.250506 Mg\n0.500000 0.245293 0.254567 Mg\n0.500000 0.754707 0.254567 Mg\n0.000000 0.248214 0.749494 Mg\n0.000000 0.751786 0.749494 Mg\n0.500000 0.245293 0.745433 Mg\n0.500000 0.754707 0.745433 Mg\n0.248214 0.000000 0.250506 Mg\n0.245293 0.500000 0.254567 Mg\n0.751786 0.000000 0.250506 Mg\n0.754707 0.500000 0.254567 Mg\n0.248214 0.000000 0.749494 Mg\n0.245293 0.500000 0.745433 Mg\n0.751786 0.000000 0.749494 Mg\n0.754707 0.500000 0.745433 Mg\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.256947 O\n0.000000 0.500000 0.252949 O\n0.500000 0.000000 0.252949 O\n0.500000 0.500000 0.269868 O\n0.000000 0.000000 0.743053 O\n0.000000 0.500000 0.747051 O\n0.500000 0.000000 0.747051 O\n0.500000 0.500000 0.730132 O\n0.249981 0.249981 0.249304 O\n0.249981 0.750019 0.249304 O\n0.750019 0.249981 0.249304 O\n0.750019 0.750019 0.249304 O\n0.249981 0.249981 0.750696 O\n0.249981 0.750019 0.750696 O\n0.750019 0.249981 0.750696 O\n0.750019 0.750019 0.750696 O\n0.000000 0.247269 0.000000 O\n0.000000 0.752731 0.000000 O\n0.500000 0.229862 0.000000 O\n0.500000 0.770138 0.000000 O\n0.000000 0.249889 0.500000 O\n0.000000 0.750111 0.500000 O\n0.500000 0.246902 0.500000 O\n0.500000 0.753098 0.500000 O\n0.247269 0.000000 0.000000 O\n0.229862 0.500000 0.000000 O\n0.752731 0.000000 0.000000 O\n0.770138 0.500000 0.000000 O\n0.249889 0.000000 0.500000 O\n0.246902 0.500000 0.500000 O\n0.750111 0.000000 0.500000 O\n0.753098 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Mg-O-Sn",
"density": 3.7082555804287294,
"density_atomic": 0.100736606296152,
"volume": 635.320191468915,
"volume_molar": 5.978105657337434,
"formula_full": "Mg30 Co1 Sn1 O32",
"formula_reduced": "Mg30CoSnO32",
"formula_anonymous": "ABC30D32",
"energy": -402.16544321,
"energy_per_atom": -6.28383505015625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.54344321,
"band_gap": 0.0499,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9989519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.228000Z",
"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-1037311",
"created_at": "2022-09-04T14:40:15.806374Z",
"structure_string": "Mg30 Ti1 Cu1 O32\n1.0\n8.537441 0.000000 0.000000\n0.000000 8.537441 0.000000\n0.000000 0.000000 8.532892\nMg Ti Cu 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\n0.251554 0.000000 0.245387 Mg\n0.251554 0.000000 0.754613 Mg\n0.748446 0.000000 0.245387 Mg\n0.748446 0.000000 0.754613 Mg\n0.250057 0.500000 0.249026 Mg\n0.250057 0.500000 0.750974 Mg\n0.749943 0.500000 0.249026 Mg\n0.749943 0.500000 0.750974 Mg\n0.000000 0.251554 0.245387 Mg\n0.000000 0.251554 0.754613 Mg\n0.500000 0.250057 0.249026 Mg\n0.500000 0.250057 0.750974 Mg\n0.000000 0.748446 0.245387 Mg\n0.000000 0.748446 0.754613 Mg\n0.500000 0.749943 0.249026 Mg\n0.500000 0.749943 0.750974 Mg\n0.248343 0.248343 0.000000 Mg\n0.250893 0.250893 0.500000 Mg\n0.751657 0.248343 0.000000 Mg\n0.749107 0.250893 0.500000 Mg\n0.248343 0.751657 0.000000 Mg\n0.250893 0.749107 0.500000 Mg\n0.751657 0.751657 0.000000 Mg\n0.749107 0.749107 0.500000 Mg\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Cu\n0.000000 0.260917 0.000000 O\n0.000000 0.250664 0.500000 O\n0.500000 0.251237 0.000000 O\n0.500000 0.249999 0.500000 O\n0.000000 0.739083 0.000000 O\n0.000000 0.749336 0.500000 O\n0.500000 0.748763 0.000000 O\n0.500000 0.750001 0.500000 O\n0.249085 0.249085 0.250415 O\n0.249085 0.249085 0.749585 O\n0.750915 0.249085 0.250415 O\n0.750915 0.249085 0.749585 O\n0.249085 0.750915 0.250415 O\n0.249085 0.750915 0.749585 O\n0.750915 0.750915 0.250415 O\n0.750915 0.750915 0.749585 O\n0.000000 0.000000 0.269825 O\n0.000000 0.000000 0.730175 O\n0.500000 0.000000 0.252344 O\n0.500000 0.000000 0.747656 O\n0.000000 0.500000 0.252344 O\n0.000000 0.500000 0.747656 O\n0.500000 0.500000 0.250878 O\n0.500000 0.500000 0.749122 O\n0.260917 0.000000 0.000000 O\n0.250664 0.000000 0.500000 O\n0.739083 0.000000 0.000000 O\n0.749336 0.000000 0.500000 O\n0.251237 0.500000 0.000000 O\n0.249999 0.500000 0.500000 O\n0.748763 0.500000 0.000000 O\n0.750001 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O-Ti",
"density": 3.6111768344301747,
"density_atomic": 0.10290306115610613,
"volume": 621.9445688103548,
"volume_molar": 5.8522464660835345,
"formula_full": "Mg30 Ti1 Cu1 O32",
"formula_reduced": "Mg30TiCuO32",
"formula_anonymous": "ABC30D32",
"energy": -408.91103929,
"energy_per_atom": -6.38923498890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.92703929,
"band_gap": 0.5640000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0036149,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.119000Z",
"spacegroup": 123
}
]
}