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=11553",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=11551",
"results": [
{
"id": "mp-1039876",
"created_at": "2022-09-04T14:40:36.281663Z",
"structure_string": "Mg30 Si1 B1 O32\n1.0\n8.489891 0.000000 0.000000\n0.000000 8.489891 0.000000\n0.000000 0.000000 8.614613\nMg Si B 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 0.246007 0.257589 Mg\n0.000000 0.246007 0.742411 Mg\n0.000000 0.753993 0.257589 Mg\n0.000000 0.753993 0.742411 Mg\n0.500000 0.249243 0.251781 Mg\n0.500000 0.249243 0.748219 Mg\n0.500000 0.750757 0.251781 Mg\n0.500000 0.750757 0.748219 Mg\n0.246007 0.000000 0.257589 Mg\n0.246007 0.000000 0.742411 Mg\n0.249243 0.500000 0.251781 Mg\n0.249243 0.500000 0.748219 Mg\n0.753993 0.000000 0.257589 Mg\n0.753993 0.000000 0.742411 Mg\n0.750757 0.500000 0.251781 Mg\n0.750757 0.500000 0.748219 Mg\n0.250077 0.250077 0.000000 Mg\n0.247235 0.247235 0.500000 Mg\n0.250077 0.749923 0.000000 Mg\n0.247235 0.752765 0.500000 Mg\n0.749923 0.250077 0.000000 Mg\n0.752765 0.247235 0.500000 Mg\n0.749923 0.749923 0.000000 Mg\n0.752765 0.752765 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 B\n0.231366 0.000000 0.000000 O\n0.267487 0.000000 0.500000 O\n0.247720 0.500000 0.000000 O\n0.252243 0.500000 0.500000 O\n0.768634 0.000000 0.000000 O\n0.732513 0.000000 0.500000 O\n0.752280 0.500000 0.000000 O\n0.747757 0.500000 0.500000 O\n0.248597 0.248597 0.249465 O\n0.248597 0.248597 0.750535 O\n0.248597 0.751403 0.249465 O\n0.248597 0.751403 0.750535 O\n0.751403 0.248597 0.249465 O\n0.751403 0.248597 0.750535 O\n0.751403 0.751403 0.249465 O\n0.751403 0.751403 0.750535 O\n0.000000 0.000000 0.195943 O\n0.000000 0.000000 0.804057 O\n0.000000 0.500000 0.242801 O\n0.000000 0.500000 0.757199 O\n0.500000 0.000000 0.242801 O\n0.500000 0.000000 0.757199 O\n0.500000 0.500000 0.247359 O\n0.500000 0.500000 0.752641 O\n0.000000 0.231366 0.000000 O\n0.000000 0.267487 0.500000 O\n0.000000 0.768634 0.000000 O\n0.000000 0.732513 0.500000 O\n0.500000 0.247720 0.000000 O\n0.500000 0.252243 0.500000 O\n0.500000 0.752280 0.000000 O\n0.500000 0.747757 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Si",
"B",
"O"
],
"chemical_system": "B-Mg-O-Si",
"density": 3.4231689062629145,
"density_atomic": 0.1030718267006689,
"volume": 620.9262225056176,
"volume_molar": 5.842664239849858,
"formula_full": "Mg30 Si1 B1 O32",
"formula_reduced": "Mg30SiBO32",
"formula_anonymous": "ABC30D32",
"energy": -403.27680842,
"energy_per_atom": -6.3012001315625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.29280842,
"band_gap": 0.7318000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0048969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.693000Z",
"spacegroup": 123
},
{
"id": "mp-1039875",
"created_at": "2022-09-04T14:46:34.486590Z",
"structure_string": "Mg30 Cr1 Si1 O32\n1.0\n8.573820 0.000000 0.000000\n0.000000 8.573820 0.000000\n0.000000 0.000000 8.532754\nMg Cr Si 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\n0.253308 0.000000 0.251432 Mg\n0.253308 0.000000 0.748568 Mg\n0.746692 0.000000 0.251432 Mg\n0.746692 0.000000 0.748568 Mg\n0.250286 0.500000 0.250439 Mg\n0.250286 0.500000 0.749561 Mg\n0.749714 0.500000 0.250439 Mg\n0.749714 0.500000 0.749561 Mg\n0.000000 0.253308 0.251432 Mg\n0.000000 0.253308 0.748568 Mg\n0.500000 0.250286 0.250439 Mg\n0.500000 0.250286 0.749561 Mg\n0.000000 0.746692 0.251432 Mg\n0.000000 0.746692 0.748568 Mg\n0.500000 0.749714 0.250439 Mg\n0.500000 0.749714 0.749561 Mg\n0.251538 0.251538 0.000000 Mg\n0.250475 0.250475 0.500000 Mg\n0.748462 0.251538 0.000000 Mg\n0.749525 0.250475 0.500000 Mg\n0.251538 0.748462 0.000000 Mg\n0.250475 0.749525 0.500000 Mg\n0.748462 0.748462 0.000000 Mg\n0.749525 0.749525 0.500000 Mg\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Si\n0.000000 0.259267 0.000000 O\n0.000000 0.259962 0.500000 O\n0.500000 0.251397 0.000000 O\n0.500000 0.251472 0.500000 O\n0.000000 0.740733 0.000000 O\n0.000000 0.740038 0.500000 O\n0.500000 0.748603 0.000000 O\n0.500000 0.748528 0.500000 O\n0.249280 0.249280 0.249703 O\n0.249280 0.249280 0.750297 O\n0.750720 0.249280 0.249703 O\n0.750720 0.249280 0.750297 O\n0.249280 0.750720 0.249703 O\n0.249280 0.750720 0.750297 O\n0.750720 0.750720 0.249703 O\n0.750720 0.750720 0.750297 O\n0.000000 0.000000 0.257771 O\n0.000000 0.000000 0.742229 O\n0.500000 0.000000 0.249870 O\n0.500000 0.000000 0.750130 O\n0.000000 0.500000 0.249870 O\n0.000000 0.500000 0.750130 O\n0.500000 0.500000 0.250010 O\n0.500000 0.500000 0.749990 O\n0.259267 0.000000 0.000000 O\n0.259962 0.000000 0.500000 O\n0.740733 0.000000 0.000000 O\n0.740038 0.000000 0.500000 O\n0.251397 0.500000 0.000000 O\n0.251472 0.500000 0.500000 O\n0.748603 0.500000 0.000000 O\n0.748528 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Mg-O-Si",
"density": 3.497709931480156,
"density_atomic": 0.1020333217692604,
"volume": 627.2460691295586,
"volume_molar": 5.902131436648269,
"formula_full": "Mg30 Cr1 Si1 O32",
"formula_reduced": "Mg30CrSiO32",
"formula_anonymous": "ABC30D32",
"energy": -408.36248098,
"energy_per_atom": -6.3806637653125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.37948098,
"band_gap": 0.6909999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9979007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.489000Z",
"spacegroup": 123
},
{
"id": "mp-1039864",
"created_at": "2022-09-04T14:40:02.516428Z",
"structure_string": "Cs1 Na1 Mg30 O31\n1.0\n8.586525 0.000000 0.000000\n0.000000 8.739214 0.000000\n0.000000 0.000000 8.799655\nCs Na Mg O\n1 1 30 31\ndirect\n0.500000 0.500000 0.974857 Cs\n0.000000 0.000000 0.996234 Na\n0.000000 0.500000 0.977399 Mg\n0.500000 0.000000 0.998367 Mg\n0.000000 0.000000 0.501821 Mg\n0.000000 0.500000 0.518708 Mg\n0.500000 0.000000 0.499985 Mg\n0.500000 0.500000 0.488241 Mg\n0.245335 0.243917 0.006712 Mg\n0.245335 0.756083 0.006712 Mg\n0.754665 0.243917 0.006712 Mg\n0.754665 0.756083 0.006712 Mg\n0.248065 0.244497 0.496572 Mg\n0.248065 0.755503 0.496572 Mg\n0.751935 0.244497 0.496572 Mg\n0.751935 0.755503 0.496572 Mg\n0.000000 0.226416 0.243850 Mg\n0.000000 0.773584 0.243850 Mg\n0.500000 0.239147 0.251691 Mg\n0.500000 0.760853 0.251691 Mg\n0.000000 0.245305 0.755531 Mg\n0.000000 0.754695 0.755531 Mg\n0.500000 0.243293 0.738973 Mg\n0.500000 0.756707 0.738973 Mg\n0.252951 0.000000 0.248833 Mg\n0.269286 0.500000 0.257197 Mg\n0.747049 0.000000 0.248833 Mg\n0.730714 0.500000 0.257197 Mg\n0.249339 0.000000 0.754305 Mg\n0.253186 0.500000 0.726033 Mg\n0.750661 0.000000 0.754305 Mg\n0.746814 0.500000 0.726033 Mg\n0.000000 0.000000 0.266112 O\n0.500000 0.000000 0.263612 O\n0.500000 0.500000 0.273838 O\n0.000000 0.000000 0.734250 O\n0.000000 0.500000 0.746032 O\n0.500000 0.000000 0.741933 O\n0.500000 0.500000 0.697954 O\n0.244868 0.247973 0.254968 O\n0.244868 0.752027 0.254968 O\n0.755132 0.247973 0.254968 O\n0.755132 0.752027 0.254968 O\n0.251546 0.257209 0.750624 O\n0.251546 0.742791 0.750624 O\n0.748454 0.257209 0.750624 O\n0.748454 0.742791 0.750624 O\n0.000000 0.257798 0.000589 O\n0.000000 0.742202 0.000589 O\n0.500000 0.217864 0.014290 O\n0.500000 0.782136 0.014290 O\n0.000000 0.257411 0.494798 O\n0.000000 0.742589 0.494798 O\n0.500000 0.244559 0.496145 O\n0.500000 0.755441 0.496145 O\n0.257235 0.000000 0.999697 O\n0.210255 0.500000 0.043364 O\n0.742765 0.000000 0.999697 O\n0.789745 0.500000 0.043364 O\n0.248597 0.000000 0.503609 O\n0.236741 0.500000 0.488671 O\n0.751403 0.000000 0.503609 O\n0.763259 0.500000 0.488671 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Mg",
"O"
],
"chemical_system": "Cs-Mg-Na-O",
"density": 3.4729272773316255,
"density_atomic": 0.09540806569460647,
"volume": 660.3215309034555,
"volume_molar": 6.3119828666020625,
"formula_full": "Cs1 Na1 Mg30 O31",
"formula_reduced": "CsNaMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -381.01982518,
"energy_per_atom": -6.047933733015873,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.72282518,
"band_gap": 1.7947000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030561,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.884000Z",
"spacegroup": 25
},
{
"id": "mp-1039856",
"created_at": "2022-09-04T14:39:17.886335Z",
"structure_string": "Mg30 Cd1 Si1 O32\n1.0\n8.604712 0.000000 0.000000\n0.000000 8.604712 0.000000\n0.000000 0.000000 8.559117\nMg Cd Si 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\n0.255109 0.000000 0.248832 Mg\n0.255109 0.000000 0.751168 Mg\n0.744891 0.000000 0.248832 Mg\n0.744891 0.000000 0.751168 Mg\n0.250798 0.500000 0.249833 Mg\n0.250798 0.500000 0.750167 Mg\n0.749202 0.500000 0.249833 Mg\n0.749202 0.500000 0.750167 Mg\n0.000000 0.255109 0.248832 Mg\n0.000000 0.255109 0.751168 Mg\n0.500000 0.250798 0.249833 Mg\n0.500000 0.250798 0.750167 Mg\n0.000000 0.744891 0.248832 Mg\n0.000000 0.744891 0.751168 Mg\n0.500000 0.749202 0.249833 Mg\n0.500000 0.749202 0.750167 Mg\n0.251437 0.251437 0.000000 Mg\n0.252502 0.252502 0.500000 Mg\n0.748563 0.251437 0.000000 Mg\n0.747498 0.252502 0.500000 Mg\n0.251437 0.748563 0.000000 Mg\n0.252502 0.747498 0.500000 Mg\n0.748563 0.748563 0.000000 Mg\n0.747498 0.747498 0.500000 Mg\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Si\n0.000000 0.261323 0.000000 O\n0.000000 0.265194 0.500000 O\n0.500000 0.252040 0.000000 O\n0.500000 0.252576 0.500000 O\n0.000000 0.738677 0.000000 O\n0.000000 0.734806 0.500000 O\n0.500000 0.747960 0.000000 O\n0.500000 0.747424 0.500000 O\n0.249331 0.249331 0.249982 O\n0.249331 0.249331 0.750018 O\n0.750669 0.249331 0.249982 O\n0.750669 0.249331 0.750018 O\n0.249331 0.750669 0.249982 O\n0.249331 0.750669 0.750018 O\n0.750669 0.750669 0.249982 O\n0.750669 0.750669 0.750018 O\n0.000000 0.000000 0.236759 O\n0.000000 0.000000 0.763241 O\n0.500000 0.000000 0.249293 O\n0.500000 0.000000 0.750707 O\n0.000000 0.500000 0.249293 O\n0.000000 0.500000 0.750707 O\n0.500000 0.500000 0.249693 O\n0.500000 0.500000 0.750307 O\n0.261323 0.000000 0.000000 O\n0.265194 0.000000 0.500000 O\n0.738677 0.000000 0.000000 O\n0.734806 0.000000 0.500000 O\n0.252040 0.500000 0.000000 O\n0.252576 0.500000 0.500000 O\n0.747960 0.500000 0.000000 O\n0.747424 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Cd",
"Si",
"O"
],
"chemical_system": "Cd-Mg-O-Si",
"density": 3.620248333491313,
"density_atomic": 0.10098999083981294,
"volume": 633.7261689776241,
"volume_molar": 5.963106551373121,
"formula_full": "Mg30 Cd1 Si1 O32",
"formula_reduced": "Mg30CdSiO32",
"formula_anonymous": "ABC30D32",
"energy": -398.66107629,
"energy_per_atom": -6.22907931703125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.67707629,
"band_gap": 1.5483000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.715000Z",
"spacegroup": 123
},
{
"id": "mp-1039855",
"created_at": "2022-09-04T14:40:24.052124Z",
"structure_string": "Na1 Mg30 B1 O31\n1.0\n8.476244 0.000000 0.000000\n0.000000 8.559812 0.000000\n0.000000 0.000000 8.636203\nNa Mg B O\n1 30 1 31\ndirect\n0.000000 0.000090 0.000000 Na\n0.000000 0.004881 0.500000 Mg\n0.500000 0.002318 0.000000 Mg\n0.000000 0.499508 0.000000 Mg\n0.000000 0.505225 0.500000 Mg\n0.500000 0.498422 0.000000 Mg\n0.500000 0.505589 0.500000 Mg\n0.741472 0.999942 0.758139 Mg\n0.741472 0.999942 0.241861 Mg\n0.258528 0.999942 0.758139 Mg\n0.258528 0.999942 0.241861 Mg\n0.750117 0.500268 0.750827 Mg\n0.750117 0.500268 0.249173 Mg\n0.249883 0.500268 0.750827 Mg\n0.249883 0.500268 0.249173 Mg\n0.000000 0.247055 0.754786 Mg\n0.000000 0.247055 0.245214 Mg\n0.500000 0.246591 0.745820 Mg\n0.500000 0.246591 0.254180 Mg\n0.000000 0.753128 0.753144 Mg\n0.000000 0.753128 0.246856 Mg\n0.500000 0.751656 0.763232 Mg\n0.500000 0.751656 0.236768 Mg\n0.749882 0.248966 0.000000 Mg\n0.732477 0.252766 0.500000 Mg\n0.250118 0.248966 0.000000 Mg\n0.267523 0.252766 0.500000 Mg\n0.753081 0.751094 0.000000 Mg\n0.752759 0.747619 0.500000 Mg\n0.246919 0.751094 0.000000 Mg\n0.247241 0.747619 0.500000 Mg\n0.500000 0.936688 0.500000 B\n0.000000 0.262682 0.000000 O\n0.500000 0.255423 0.000000 O\n0.500000 0.275976 0.500000 O\n0.000000 0.736902 0.000000 O\n0.000000 0.758999 0.500000 O\n0.500000 0.743886 0.000000 O\n0.500000 0.764709 0.500000 O\n0.748985 0.248247 0.747256 O\n0.748985 0.248247 0.252744 O\n0.251015 0.248247 0.747256 O\n0.251015 0.248247 0.252744 O\n0.750337 0.752036 0.747365 O\n0.750337 0.752036 0.252635 O\n0.249663 0.752036 0.747365 O\n0.249663 0.752036 0.252635 O\n0.000000 0.999978 0.729532 O\n0.000000 0.999978 0.270468 O\n0.500000 0.996105 0.765664 O\n0.500000 0.996105 0.234336 O\n0.000000 0.499642 0.744593 O\n0.000000 0.499642 0.255407 O\n0.500000 0.506513 0.747985 O\n0.500000 0.506513 0.252015 O\n0.740463 0.999827 0.000000 O\n0.662762 0.990940 0.500000 O\n0.259537 0.999827 0.000000 O\n0.337238 0.990940 0.500000 O\n0.748952 0.500102 0.000000 O\n0.750842 0.506383 0.500000 O\n0.251048 0.500102 0.000000 O\n0.249158 0.506383 0.500000 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Na",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-Na-O",
"density": 3.3362678479172243,
"density_atomic": 0.10054258130000558,
"volume": 626.600184572708,
"volume_molar": 5.989642082125124,
"formula_full": "Na1 Mg30 B1 O31",
"formula_reduced": "NaMg30BO31",
"formula_anonymous": "ABC30D31",
"energy": -391.38160716,
"energy_per_atom": -6.2124064628571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.08460716,
"band_gap": 2.444000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.209000Z",
"spacegroup": 25
},
{
"id": "mp-1039854",
"created_at": "2022-09-04T14:41:26.256296Z",
"structure_string": "Mg30 Nb1 Si1 O32\n1.0\n8.594740 0.000000 0.000000\n0.000000 8.594740 0.000000\n0.000000 0.000000 8.586332\nMg Nb Si 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\n0.253757 0.000000 0.248885 Mg\n0.253757 0.000000 0.751115 Mg\n0.746243 0.000000 0.248885 Mg\n0.746243 0.000000 0.751115 Mg\n0.250218 0.500000 0.249806 Mg\n0.250218 0.500000 0.750194 Mg\n0.749782 0.500000 0.249806 Mg\n0.749782 0.500000 0.750194 Mg\n0.000000 0.253757 0.248885 Mg\n0.000000 0.253757 0.751115 Mg\n0.500000 0.250218 0.249806 Mg\n0.500000 0.250218 0.750194 Mg\n0.000000 0.746243 0.248885 Mg\n0.000000 0.746243 0.751115 Mg\n0.500000 0.749782 0.249806 Mg\n0.500000 0.749782 0.750194 Mg\n0.251137 0.251137 0.000000 Mg\n0.251909 0.251909 0.500000 Mg\n0.748863 0.251137 0.000000 Mg\n0.748091 0.251909 0.500000 Mg\n0.251137 0.748863 0.000000 Mg\n0.251909 0.748091 0.500000 Mg\n0.748863 0.748863 0.000000 Mg\n0.748091 0.748091 0.500000 Mg\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Si\n0.000000 0.262603 0.000000 O\n0.000000 0.262069 0.500000 O\n0.500000 0.251805 0.000000 O\n0.500000 0.251651 0.500000 O\n0.000000 0.737397 0.000000 O\n0.000000 0.737931 0.500000 O\n0.500000 0.748195 0.000000 O\n0.500000 0.748349 0.500000 O\n0.249199 0.249199 0.250061 O\n0.249199 0.249199 0.749939 O\n0.750801 0.249199 0.250061 O\n0.750801 0.249199 0.749939 O\n0.249199 0.750801 0.250061 O\n0.249199 0.750801 0.749939 O\n0.750801 0.750801 0.250061 O\n0.750801 0.750801 0.749939 O\n0.000000 0.000000 0.241646 O\n0.000000 0.000000 0.758354 O\n0.500000 0.000000 0.250362 O\n0.500000 0.000000 0.749638 O\n0.000000 0.500000 0.250362 O\n0.000000 0.500000 0.749638 O\n0.500000 0.500000 0.250159 O\n0.500000 0.500000 0.749841 O\n0.262603 0.000000 0.000000 O\n0.262069 0.000000 0.500000 O\n0.737397 0.000000 0.000000 O\n0.737931 0.000000 0.500000 O\n0.251805 0.500000 0.000000 O\n0.251651 0.500000 0.500000 O\n0.748195 0.500000 0.000000 O\n0.748349 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Si",
"O"
],
"chemical_system": "Mg-Nb-O-Si",
"density": 3.5660888376000472,
"density_atomic": 0.1009036346716787,
"volume": 634.2685296544953,
"volume_molar": 5.968209945652507,
"formula_full": "Mg30 Nb1 Si1 O32",
"formula_reduced": "Mg30NbSiO32",
"formula_anonymous": "ABC30D32",
"energy": -407.25910534,
"energy_per_atom": -6.3634235209375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.27510534,
"band_gap": 0.7324999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0027632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.983000Z",
"spacegroup": 123
},
{
"id": "mp-1039851",
"created_at": "2022-09-04T14:44:09.934958Z",
"structure_string": "Mg30 Si1 Bi1 O32\n1.0\n8.664098 0.000000 0.000000\n0.000000 8.664098 0.000000\n0.000000 0.000000 8.667532\nMg Si 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\n0.244265 0.244265 0.000000 Mg\n0.244265 0.755735 0.000000 Mg\n0.755735 0.244265 0.000000 Mg\n0.755735 0.755735 0.000000 Mg\n0.249091 0.249091 0.500000 Mg\n0.249091 0.750909 0.500000 Mg\n0.750909 0.249091 0.500000 Mg\n0.750909 0.750909 0.500000 Mg\n0.000000 0.250560 0.252470 Mg\n0.000000 0.749440 0.252470 Mg\n0.500000 0.243027 0.257021 Mg\n0.500000 0.756973 0.257021 Mg\n0.000000 0.250560 0.747530 Mg\n0.000000 0.749440 0.747530 Mg\n0.500000 0.243027 0.742979 Mg\n0.500000 0.756973 0.742979 Mg\n0.250560 0.000000 0.252470 Mg\n0.243027 0.500000 0.257021 Mg\n0.749440 0.000000 0.252470 Mg\n0.756973 0.500000 0.257021 Mg\n0.250560 0.000000 0.747530 Mg\n0.243027 0.500000 0.742979 Mg\n0.749440 0.000000 0.747530 Mg\n0.756973 0.500000 0.742979 Mg\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.261466 O\n0.000000 0.500000 0.254721 O\n0.500000 0.000000 0.254721 O\n0.500000 0.500000 0.270004 O\n0.000000 0.000000 0.738534 O\n0.000000 0.500000 0.745279 O\n0.500000 0.000000 0.745279 O\n0.500000 0.500000 0.729996 O\n0.250031 0.250031 0.248598 O\n0.250031 0.749969 0.248598 O\n0.749969 0.250031 0.248598 O\n0.749969 0.749969 0.248598 O\n0.250031 0.250031 0.751402 O\n0.250031 0.749969 0.751402 O\n0.749969 0.250031 0.751402 O\n0.749969 0.749969 0.751402 O\n0.000000 0.258783 0.000000 O\n0.000000 0.741217 0.000000 O\n0.500000 0.231245 0.000000 O\n0.500000 0.768755 0.000000 O\n0.000000 0.251161 0.500000 O\n0.000000 0.748839 0.500000 O\n0.500000 0.246699 0.500000 O\n0.500000 0.753301 0.500000 O\n0.258783 0.000000 0.000000 O\n0.231245 0.500000 0.000000 O\n0.741217 0.000000 0.000000 O\n0.768755 0.500000 0.000000 O\n0.251161 0.000000 0.500000 O\n0.246699 0.500000 0.500000 O\n0.748839 0.000000 0.500000 O\n0.753301 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Si",
"density": 3.7725860995190783,
"density_atomic": 0.09836436854553704,
"volume": 650.6421069573754,
"volume_molar": 6.1222786757504535,
"formula_full": "Mg30 Si1 Bi1 O32",
"formula_reduced": "Mg30SiBiO32",
"formula_anonymous": "ABC30D32",
"energy": -397.02652404,
"energy_per_atom": -6.203539438125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.04252404,
"band_gap": 0.0585000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.6771299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.462000Z",
"spacegroup": 123
},
{
"id": "mp-1039849",
"created_at": "2022-09-04T14:45:22.043028Z",
"structure_string": "Na1 Mg30 B1 O31\n1.0\n8.433204 0.000000 0.000000\n0.000000 8.555455 0.000000\n0.000000 0.000000 8.666782\nNa Mg B O\n1 30 1 31\ndirect\n0.000000 0.990933 0.000000 Na\n0.000000 0.999896 0.500000 Mg\n0.500000 0.997414 0.500000 Mg\n0.000000 0.500747 0.000000 Mg\n0.500000 0.494502 0.000000 Mg\n0.000000 0.499852 0.500000 Mg\n0.500000 0.501489 0.500000 Mg\n0.256335 0.999797 0.256606 Mg\n0.743665 0.999797 0.256606 Mg\n0.256335 0.999797 0.743394 Mg\n0.743665 0.999797 0.743394 Mg\n0.249906 0.499583 0.249718 Mg\n0.750094 0.499583 0.249718 Mg\n0.249906 0.499583 0.750282 Mg\n0.750094 0.499583 0.750282 Mg\n0.265417 0.746189 0.000000 Mg\n0.734583 0.746189 0.000000 Mg\n0.251230 0.749291 0.500000 Mg\n0.748770 0.749291 0.500000 Mg\n0.244475 0.252372 0.000000 Mg\n0.755525 0.252372 0.000000 Mg\n0.247845 0.250123 0.500000 Mg\n0.752155 0.250123 0.500000 Mg\n0.000000 0.752465 0.252312 Mg\n0.500000 0.753839 0.244251 Mg\n0.000000 0.752465 0.747688 Mg\n0.500000 0.753839 0.755749 Mg\n0.000000 0.246685 0.249154 Mg\n0.500000 0.247940 0.261787 Mg\n0.000000 0.246685 0.750846 Mg\n0.500000 0.247940 0.738213 Mg\n0.500000 0.062893 0.000000 B\n0.500000 0.724389 0.000000 O\n0.000000 0.747624 0.500000 O\n0.500000 0.746050 0.500000 O\n0.000000 0.254529 0.000000 O\n0.500000 0.234486 0.000000 O\n0.000000 0.252107 0.500000 O\n0.500000 0.253947 0.500000 O\n0.251632 0.751712 0.248028 O\n0.748368 0.751712 0.248028 O\n0.251632 0.751712 0.751972 O\n0.748368 0.751712 0.751972 O\n0.250209 0.247656 0.247472 O\n0.749791 0.247656 0.247472 O\n0.250209 0.247656 0.752528 O\n0.749791 0.247656 0.752528 O\n0.337555 0.008102 0.000000 O\n0.662445 0.008102 0.000000 O\n0.248553 0.999932 0.500000 O\n0.751447 0.999932 0.500000 O\n0.251466 0.493639 0.000000 O\n0.748534 0.493639 0.000000 O\n0.249814 0.499570 0.500000 O\n0.750186 0.499570 0.500000 O\n0.000000 0.000056 0.258497 O\n0.500000 0.003378 0.268948 O\n0.000000 0.000056 0.741503 O\n0.500000 0.003378 0.731052 O\n0.000000 0.499935 0.250631 O\n0.500000 0.493555 0.249545 O\n0.000000 0.499935 0.749369 O\n0.500000 0.493555 0.750455 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Na",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-Na-O",
"density": 3.343165208190819,
"density_atomic": 0.10075044183089679,
"volume": 625.3074314625984,
"volume_molar": 5.977284715145747,
"formula_full": "Na1 Mg30 B1 O31",
"formula_reduced": "NaMg30BO31",
"formula_anonymous": "ABC30D31",
"energy": -392.33271996,
"energy_per_atom": -6.227503491428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.03571996,
"band_gap": 2.3338,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.015517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.002000Z",
"spacegroup": 25
},
{
"id": "mp-1039846",
"created_at": "2022-09-04T14:46:28.073596Z",
"structure_string": "Rb1 Na1 Mg30 O31\n1.0\n8.480977 0.000000 0.000000\n0.000000 8.675008 0.000000\n0.000000 0.000000 8.689834\nRb Na Mg O\n1 1 30 31\ndirect\n0.100887 0.000000 0.500000 Rb\n0.992777 0.000000 0.000000 Na\n0.994132 0.500000 0.000000 Mg\n0.990083 0.500000 0.500000 Mg\n0.501141 0.000000 0.000000 Mg\n0.520169 0.000000 0.500000 Mg\n0.500585 0.500000 0.000000 Mg\n0.504588 0.500000 0.500000 Mg\n0.996529 0.250051 0.246157 Mg\n0.996529 0.250051 0.753843 Mg\n0.996529 0.749949 0.246157 Mg\n0.996529 0.749949 0.753843 Mg\n0.498311 0.247408 0.251707 Mg\n0.498311 0.247408 0.748293 Mg\n0.498311 0.752592 0.251707 Mg\n0.498311 0.752592 0.748293 Mg\n0.244570 0.000000 0.217936 Mg\n0.244570 0.000000 0.782064 Mg\n0.247151 0.500000 0.245028 Mg\n0.247151 0.500000 0.754972 Mg\n0.759169 0.000000 0.251629 Mg\n0.759169 0.000000 0.748371 Mg\n0.747772 0.500000 0.249136 Mg\n0.747772 0.500000 0.750864 Mg\n0.246515 0.254489 0.000000 Mg\n0.248735 0.280521 0.500000 Mg\n0.246515 0.745511 0.000000 Mg\n0.248735 0.719479 0.500000 Mg\n0.748850 0.247274 0.000000 Mg\n0.758344 0.244176 0.500000 Mg\n0.748850 0.752726 0.000000 Mg\n0.758344 0.755824 0.500000 Mg\n0.265330 0.000000 0.000000 O\n0.252575 0.500000 0.000000 O\n0.256873 0.500000 0.500000 O\n0.731855 0.000000 0.000000 O\n0.749333 0.000000 0.500000 O\n0.743980 0.500000 0.000000 O\n0.743528 0.500000 0.500000 O\n0.247310 0.245409 0.255783 O\n0.247310 0.245409 0.744217 O\n0.247310 0.754591 0.255783 O\n0.247310 0.754591 0.744217 O\n0.746934 0.249023 0.251223 O\n0.746934 0.249023 0.748777 O\n0.746934 0.750977 0.251223 O\n0.746934 0.750977 0.748777 O\n0.000421 0.000000 0.242219 O\n0.000421 0.000000 0.757781 O\n0.999208 0.500000 0.248779 O\n0.999208 0.500000 0.751221 O\n0.487679 0.000000 0.261151 O\n0.487679 0.000000 0.738849 O\n0.496195 0.500000 0.251926 O\n0.496195 0.500000 0.748074 O\n0.000074 0.265909 0.000000 O\n0.001864 0.271748 0.500000 O\n0.000074 0.734091 0.000000 O\n0.001864 0.728252 0.500000 O\n0.495555 0.251451 0.000000 O\n0.490810 0.243406 0.500000 O\n0.495555 0.748549 0.000000 O\n0.490810 0.756594 0.500000 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Mg",
"O"
],
"chemical_system": "Mg-Na-O-Rb",
"density": 3.4637284945329605,
"density_atomic": 0.09854016831881453,
"volume": 639.3331884330793,
"volume_molar": 6.111356275053345,
"formula_full": "Rb1 Na1 Mg30 O31",
"formula_reduced": "RbNaMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -384.86804888,
"energy_per_atom": -6.109016648888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.57104888,
"band_gap": 3.0227000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.966000Z",
"spacegroup": 25
},
{
"id": "mp-1039844",
"created_at": "2022-09-04T14:42:11.450350Z",
"structure_string": "Hf1 Mg30 Si1 O32\n1.0\n8.639788 0.000000 0.000000\n0.000000 8.639788 0.000000\n0.000000 0.000000 8.603736\nHf Mg Si O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Hf\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256387 0.000000 0.244189 Mg\n0.256387 0.000000 0.755811 Mg\n0.743613 0.000000 0.244189 Mg\n0.743613 0.000000 0.755811 Mg\n0.251094 0.500000 0.248427 Mg\n0.251094 0.500000 0.751573 Mg\n0.748906 0.500000 0.248427 Mg\n0.748906 0.500000 0.751573 Mg\n0.000000 0.256387 0.244189 Mg\n0.000000 0.256387 0.755811 Mg\n0.500000 0.251094 0.248427 Mg\n0.500000 0.251094 0.751573 Mg\n0.000000 0.743613 0.244189 Mg\n0.000000 0.743613 0.755811 Mg\n0.500000 0.748906 0.248427 Mg\n0.500000 0.748906 0.751573 Mg\n0.251958 0.251958 0.000000 Mg\n0.255952 0.255952 0.500000 Mg\n0.748042 0.251958 0.000000 Mg\n0.744048 0.255952 0.500000 Mg\n0.251958 0.748042 0.000000 Mg\n0.255952 0.744048 0.500000 Mg\n0.748042 0.748042 0.000000 Mg\n0.744048 0.744048 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.268208 0.000000 O\n0.000000 0.249020 0.500000 O\n0.500000 0.252249 0.000000 O\n0.500000 0.249762 0.500000 O\n0.000000 0.731792 0.000000 O\n0.000000 0.750980 0.500000 O\n0.500000 0.747751 0.000000 O\n0.500000 0.750238 0.500000 O\n0.249060 0.249060 0.250679 O\n0.249060 0.249060 0.749321 O\n0.750940 0.249060 0.250679 O\n0.750940 0.249060 0.749321 O\n0.249060 0.750940 0.250679 O\n0.249060 0.750940 0.749321 O\n0.750940 0.750940 0.250679 O\n0.750940 0.750940 0.749321 O\n0.000000 0.000000 0.255161 O\n0.000000 0.000000 0.744839 O\n0.500000 0.000000 0.253939 O\n0.500000 0.000000 0.746061 O\n0.000000 0.500000 0.253939 O\n0.000000 0.500000 0.746061 O\n0.500000 0.500000 0.251713 O\n0.500000 0.500000 0.748287 O\n0.268208 0.000000 0.000000 O\n0.249020 0.000000 0.500000 O\n0.731792 0.000000 0.000000 O\n0.750980 0.000000 0.500000 O\n0.252249 0.500000 0.000000 O\n0.249762 0.500000 0.500000 O\n0.747751 0.500000 0.000000 O\n0.750238 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Si",
"O"
],
"chemical_system": "Hf-Mg-O-Si",
"density": 3.743142094608929,
"density_atomic": 0.09965216214899345,
"volume": 642.2339327099733,
"volume_molar": 6.043161161918479,
"formula_full": "Hf1 Mg30 Si1 O32",
"formula_reduced": "HfMg30SiO32",
"formula_anonymous": "ABC30D32",
"energy": -407.69265379,
"energy_per_atom": -6.37019771546875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.70865379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0219195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.832000Z",
"spacegroup": 123
},
{
"id": "mp-1039843",
"created_at": "2022-09-04T14:41:23.833873Z",
"structure_string": "Mg30 Si1 Bi1 O32\n1.0\n8.578507 0.000000 0.000000\n0.000000 8.578507 0.000000\n0.000000 0.000000 8.784153\nMg Si Bi O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.252578 0.249741 Mg\n0.000000 0.252578 0.750259 Mg\n0.000000 0.747422 0.249741 Mg\n0.000000 0.747422 0.750259 Mg\n0.500000 0.250358 0.249857 Mg\n0.500000 0.250358 0.750143 Mg\n0.500000 0.749642 0.249857 Mg\n0.500000 0.749642 0.750143 Mg\n0.252578 0.000000 0.249741 Mg\n0.252578 0.000000 0.750259 Mg\n0.250358 0.500000 0.249857 Mg\n0.250358 0.500000 0.750143 Mg\n0.747422 0.000000 0.249741 Mg\n0.747422 0.000000 0.750259 Mg\n0.749642 0.500000 0.249857 Mg\n0.749642 0.500000 0.750143 Mg\n0.251155 0.251155 0.000000 Mg\n0.255224 0.255224 0.500000 Mg\n0.251155 0.748845 0.000000 Mg\n0.255224 0.744776 0.500000 Mg\n0.748845 0.251155 0.000000 Mg\n0.744776 0.255224 0.500000 Mg\n0.748845 0.748845 0.000000 Mg\n0.744776 0.744776 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Bi\n0.235920 0.000000 0.000000 O\n0.276473 0.000000 0.500000 O\n0.248442 0.500000 0.000000 O\n0.253923 0.500000 0.500000 O\n0.764080 0.000000 0.000000 O\n0.723527 0.000000 0.500000 O\n0.751558 0.500000 0.000000 O\n0.746077 0.500000 0.500000 O\n0.249268 0.249268 0.249265 O\n0.249268 0.249268 0.750735 O\n0.249268 0.750732 0.249265 O\n0.249268 0.750732 0.750735 O\n0.750732 0.249268 0.249265 O\n0.750732 0.249268 0.750735 O\n0.750732 0.750732 0.249265 O\n0.750732 0.750732 0.750735 O\n0.000000 0.000000 0.187278 O\n0.000000 0.000000 0.812722 O\n0.000000 0.500000 0.240941 O\n0.000000 0.500000 0.759059 O\n0.500000 0.000000 0.240941 O\n0.500000 0.000000 0.759059 O\n0.500000 0.500000 0.247157 O\n0.500000 0.500000 0.752843 O\n0.000000 0.235920 0.000000 O\n0.000000 0.276473 0.500000 O\n0.000000 0.764080 0.000000 O\n0.000000 0.723527 0.500000 O\n0.500000 0.248442 0.000000 O\n0.500000 0.253923 0.500000 O\n0.500000 0.751558 0.000000 O\n0.500000 0.746077 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Si",
"density": 3.7971522798566415,
"density_atomic": 0.09900489383846228,
"volume": 646.4326915437459,
"volume_molar": 6.0826697817845305,
"formula_full": "Mg30 Si1 Bi1 O32",
"formula_reduced": "Mg30SiBiO32",
"formula_anonymous": "ABC30D32",
"energy": -398.69046509,
"energy_per_atom": -6.22953851703125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.70646509,
"band_gap": 0.0983999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0182657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.309000Z",
"spacegroup": 123
},
{
"id": "mp-1039838",
"created_at": "2022-09-04T14:39:24.362758Z",
"structure_string": "Na1 Mg30 B1 O31\n1.0\n8.500884 0.000000 0.000000\n0.000000 8.500884 0.000000\n0.000000 0.000000 8.552772\nNa Mg B O\n1 30 1 31\ndirect\n0.000000 0.000000 0.004932 Na\n0.000000 0.500000 0.000913 Mg\n0.500000 0.000000 0.000913 Mg\n0.000000 0.000000 0.496313 Mg\n0.000000 0.500000 0.499771 Mg\n0.500000 0.000000 0.499771 Mg\n0.500000 0.500000 0.500080 Mg\n0.251480 0.251480 0.999869 Mg\n0.251480 0.748520 0.999869 Mg\n0.748520 0.251480 0.999869 Mg\n0.748520 0.748520 0.999869 Mg\n0.249393 0.249393 0.500518 Mg\n0.249393 0.750607 0.500518 Mg\n0.750607 0.249393 0.500518 Mg\n0.750607 0.750607 0.500518 Mg\n0.000000 0.252936 0.249157 Mg\n0.000000 0.747064 0.249157 Mg\n0.500000 0.259698 0.248649 Mg\n0.500000 0.740302 0.248649 Mg\n0.000000 0.246594 0.751597 Mg\n0.000000 0.753406 0.751597 Mg\n0.500000 0.244558 0.750420 Mg\n0.500000 0.755442 0.750420 Mg\n0.252936 0.000000 0.249157 Mg\n0.259698 0.500000 0.248649 Mg\n0.747064 0.000000 0.249157 Mg\n0.740302 0.500000 0.248649 Mg\n0.246594 0.000000 0.751597 Mg\n0.244558 0.500000 0.750420 Mg\n0.753406 0.000000 0.751597 Mg\n0.755442 0.500000 0.750420 Mg\n0.500000 0.500000 0.951214 B\n0.000000 0.500000 0.247878 O\n0.500000 0.000000 0.247878 O\n0.500000 0.500000 0.269314 O\n0.000000 0.000000 0.737411 O\n0.000000 0.500000 0.753460 O\n0.500000 0.000000 0.753460 O\n0.500000 0.500000 0.779592 O\n0.252655 0.252655 0.248993 O\n0.252655 0.747345 0.248993 O\n0.747345 0.252655 0.248993 O\n0.747345 0.747345 0.248993 O\n0.250430 0.250430 0.751027 O\n0.250430 0.749570 0.751027 O\n0.749570 0.250430 0.751027 O\n0.749570 0.749570 0.751027 O\n0.000000 0.267384 0.000058 O\n0.000000 0.732616 0.000058 O\n0.500000 0.287178 0.994703 O\n0.500000 0.712822 0.994703 O\n0.000000 0.254014 0.500361 O\n0.000000 0.745986 0.500361 O\n0.500000 0.251938 0.506423 O\n0.500000 0.748062 0.506423 O\n0.267384 0.000000 0.000058 O\n0.287178 0.500000 0.994703 O\n0.732616 0.000000 0.000058 O\n0.712822 0.500000 0.994703 O\n0.254014 0.000000 0.500361 O\n0.251938 0.500000 0.506423 O\n0.745986 0.000000 0.500361 O\n0.748062 0.500000 0.506423 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Na",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-Na-O",
"density": 3.382332930025749,
"density_atomic": 0.10193080984582788,
"volume": 618.0663147412308,
"volume_molar": 5.908067216485961,
"formula_full": "Na1 Mg30 B1 O31",
"formula_reduced": "NaMg30BO31",
"formula_anonymous": "ABC30D31",
"energy": -390.46129655,
"energy_per_atom": -6.197798357936508,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.16429655,
"band_gap": 1.8663000000000007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0154764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.192000Z",
"spacegroup": 99
}
]
}