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=1743",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=1741",
"results": [
{
"id": "mp-1036995",
"created_at": "2022-09-04T14:47:28.502915Z",
"structure_string": "Mg30 Co1 B1 O32\n1.0\n8.537800 0.000000 0.000000\n0.000000 8.537800 0.000000\n0.000000 0.000000 8.463358\nMg Co B 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\n0.252167 0.000000 0.254870 Mg\n0.252167 0.000000 0.745130 Mg\n0.747833 0.000000 0.254870 Mg\n0.747833 0.000000 0.745130 Mg\n0.249642 0.500000 0.250469 Mg\n0.249642 0.500000 0.749531 Mg\n0.750358 0.500000 0.250469 Mg\n0.750358 0.500000 0.749531 Mg\n0.000000 0.252167 0.254870 Mg\n0.000000 0.252167 0.745130 Mg\n0.500000 0.249642 0.250469 Mg\n0.500000 0.249642 0.749531 Mg\n0.000000 0.747833 0.254870 Mg\n0.000000 0.747833 0.745130 Mg\n0.500000 0.750358 0.250469 Mg\n0.500000 0.750358 0.749531 Mg\n0.247991 0.247991 0.000000 Mg\n0.248357 0.248357 0.500000 Mg\n0.752009 0.247991 0.000000 Mg\n0.751643 0.248357 0.500000 Mg\n0.247991 0.752009 0.000000 Mg\n0.248357 0.751643 0.500000 Mg\n0.752009 0.752009 0.000000 Mg\n0.751643 0.751643 0.500000 Mg\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 B\n0.000000 0.247244 0.000000 O\n0.000000 0.263571 0.500000 O\n0.500000 0.249495 0.000000 O\n0.500000 0.251934 0.500000 O\n0.000000 0.752756 0.000000 O\n0.000000 0.736429 0.500000 O\n0.500000 0.750505 0.000000 O\n0.500000 0.748066 0.500000 O\n0.247360 0.247360 0.249787 O\n0.247360 0.247360 0.750213 O\n0.752640 0.247360 0.249787 O\n0.752640 0.247360 0.750213 O\n0.247360 0.752640 0.249787 O\n0.247360 0.752640 0.750213 O\n0.752640 0.752640 0.249787 O\n0.752640 0.752640 0.750213 O\n0.000000 0.000000 0.339440 O\n0.000000 0.000000 0.660560 O\n0.500000 0.000000 0.246766 O\n0.500000 0.000000 0.753234 O\n0.000000 0.500000 0.246766 O\n0.000000 0.500000 0.753234 O\n0.500000 0.500000 0.248910 O\n0.500000 0.500000 0.751090 O\n0.247244 0.000000 0.000000 O\n0.263571 0.000000 0.500000 O\n0.752756 0.000000 0.000000 O\n0.736429 0.000000 0.500000 O\n0.249495 0.500000 0.000000 O\n0.251934 0.500000 0.500000 O\n0.750505 0.500000 0.000000 O\n0.748066 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Co",
"B",
"O"
],
"chemical_system": "B-Co-Mg-O",
"density": 3.5283829161799427,
"density_atomic": 0.10373977645065276,
"volume": 616.9282621352448,
"volume_molar": 5.805045052188472,
"formula_full": "Mg30 Co1 B1 O32",
"formula_reduced": "Mg30CoBO32",
"formula_anonymous": "ABC30D32",
"energy": -406.28341695,
"energy_per_atom": -6.34817838984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.66141695,
"band_gap": 2.088000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.581000Z",
"spacegroup": 123
},
{
"id": "mp-1040156",
"created_at": "2022-09-04T14:47:26.089659Z",
"structure_string": "Li1 Ce1 Mg30 O32\n1.0\n8.606130 0.000000 0.000000\n0.000000 8.606130 0.000000\n0.000000 0.000000 8.605757\nLi Ce Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Ce\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\n0.254263 0.000000 0.239120 Mg\n0.254263 0.000000 0.760880 Mg\n0.745737 0.000000 0.239120 Mg\n0.745737 0.000000 0.760880 Mg\n0.249958 0.500000 0.248630 Mg\n0.249958 0.500000 0.751370 Mg\n0.750042 0.500000 0.248630 Mg\n0.750042 0.500000 0.751370 Mg\n0.000000 0.254263 0.239120 Mg\n0.000000 0.254263 0.760880 Mg\n0.500000 0.249958 0.248630 Mg\n0.500000 0.249958 0.751370 Mg\n0.000000 0.745737 0.239120 Mg\n0.000000 0.745737 0.760880 Mg\n0.500000 0.750042 0.248630 Mg\n0.500000 0.750042 0.751370 Mg\n0.247387 0.247387 0.000000 Mg\n0.256955 0.256955 0.500000 Mg\n0.752613 0.247387 0.000000 Mg\n0.743045 0.256955 0.500000 Mg\n0.247387 0.752613 0.000000 Mg\n0.256955 0.743045 0.500000 Mg\n0.752613 0.752613 0.000000 Mg\n0.743045 0.743045 0.500000 Mg\n0.000000 0.258738 0.000000 O\n0.000000 0.265433 0.500000 O\n0.500000 0.251216 0.000000 O\n0.500000 0.251858 0.500000 O\n0.000000 0.741262 0.000000 O\n0.000000 0.734567 0.500000 O\n0.500000 0.748784 0.000000 O\n0.500000 0.748142 0.500000 O\n0.249183 0.249183 0.251823 O\n0.249183 0.249183 0.748177 O\n0.750817 0.249183 0.251823 O\n0.750817 0.249183 0.748177 O\n0.249183 0.750817 0.251823 O\n0.249183 0.750817 0.748177 O\n0.750817 0.750817 0.251823 O\n0.750817 0.750817 0.748177 O\n0.000000 0.000000 0.236998 O\n0.000000 0.000000 0.763002 O\n0.500000 0.000000 0.250174 O\n0.500000 0.000000 0.749826 O\n0.000000 0.500000 0.250174 O\n0.000000 0.500000 0.749826 O\n0.500000 0.500000 0.250832 O\n0.500000 0.500000 0.749168 O\n0.258738 0.000000 0.000000 O\n0.265433 0.000000 0.500000 O\n0.741262 0.000000 0.000000 O\n0.734567 0.000000 0.500000 O\n0.251216 0.500000 0.000000 O\n0.251858 0.500000 0.500000 O\n0.748784 0.500000 0.000000 O\n0.748142 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Ce",
"Mg",
"O"
],
"chemical_system": "Ce-Li-Mg-O",
"density": 3.616533046932597,
"density_atomic": 0.1004095662761306,
"volume": 637.3894676927223,
"volume_molar": 5.9975767084172595,
"formula_full": "Li1 Ce1 Mg30 O32",
"formula_reduced": "LiCeMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -407.27608857,
"energy_per_atom": -6.36368888390625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.29208857,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9937822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.708000Z",
"spacegroup": 123
},
{
"id": "mp-1037969",
"created_at": "2022-09-04T14:47:39.113171Z",
"structure_string": "Sr1 Mg30 Al1 O32\n1.0\n8.639804 0.000000 0.000000\n0.000000 8.639804 0.000000\n0.000000 0.000000 8.586937\nSr Mg Al O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Sr\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\n0.256817 0.000000 0.246430 Mg\n0.256817 0.000000 0.753570 Mg\n0.743183 0.000000 0.246430 Mg\n0.743183 0.000000 0.753570 Mg\n0.250951 0.500000 0.250272 Mg\n0.250951 0.500000 0.749728 Mg\n0.749049 0.500000 0.250272 Mg\n0.749049 0.500000 0.749728 Mg\n0.000000 0.256817 0.246430 Mg\n0.000000 0.256817 0.753570 Mg\n0.500000 0.250951 0.250272 Mg\n0.500000 0.250951 0.749728 Mg\n0.000000 0.743183 0.246430 Mg\n0.000000 0.743183 0.753570 Mg\n0.500000 0.749049 0.250272 Mg\n0.500000 0.749049 0.749728 Mg\n0.251158 0.251158 0.000000 Mg\n0.255524 0.255524 0.500000 Mg\n0.748842 0.251158 0.000000 Mg\n0.744476 0.255524 0.500000 Mg\n0.251158 0.748842 0.000000 Mg\n0.255524 0.744476 0.500000 Mg\n0.748842 0.748842 0.000000 Mg\n0.744476 0.744476 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.238494 0.000000 O\n0.000000 0.269417 0.500000 O\n0.500000 0.248412 0.000000 O\n0.500000 0.252911 0.500000 O\n0.000000 0.761506 0.000000 O\n0.000000 0.730583 0.500000 O\n0.500000 0.751588 0.000000 O\n0.500000 0.747089 0.500000 O\n0.248944 0.248944 0.250121 O\n0.248944 0.248944 0.749880 O\n0.751056 0.248944 0.250121 O\n0.751056 0.248944 0.749880 O\n0.248944 0.751056 0.250121 O\n0.248944 0.751056 0.749880 O\n0.751056 0.751056 0.250121 O\n0.751056 0.751056 0.749880 O\n0.000000 0.000000 0.219098 O\n0.000000 0.000000 0.780902 O\n0.500000 0.000000 0.244325 O\n0.500000 0.000000 0.755675 O\n0.000000 0.500000 0.244325 O\n0.000000 0.500000 0.755675 O\n0.500000 0.500000 0.248784 O\n0.500000 0.500000 0.751216 O\n0.238494 0.000000 0.000000 O\n0.269417 0.000000 0.500000 O\n0.761506 0.000000 0.000000 O\n0.730583 0.000000 0.500000 O\n0.248412 0.500000 0.000000 O\n0.252911 0.500000 0.500000 O\n0.751588 0.500000 0.000000 O\n0.747089 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O-Sr",
"density": 3.5121818618971385,
"density_atomic": 0.09984674621523812,
"volume": 640.9823296798893,
"volume_molar": 6.031384084382843,
"formula_full": "Sr1 Mg30 Al1 O32",
"formula_reduced": "SrMg30AlO32",
"formula_anonymous": "ABC30D32",
"energy": -402.94677591,
"energy_per_atom": -6.29604337359375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.96277591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.617000Z",
"spacegroup": 123
},
{
"id": "mp-1037255",
"created_at": "2022-09-04T14:47:27.616797Z",
"structure_string": "Mg30 Co1 Sn1 O32\n1.0\n8.580902 0.000000 0.000000\n0.000000 8.580902 0.000000\n0.000000 0.000000 8.576592\nMg Co Sn 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 0.252860 0.242386 Mg\n0.000000 0.252860 0.757614 Mg\n0.000000 0.747140 0.242386 Mg\n0.000000 0.747140 0.757614 Mg\n0.500000 0.249854 0.248843 Mg\n0.500000 0.249854 0.751157 Mg\n0.500000 0.750146 0.248843 Mg\n0.500000 0.750146 0.751157 Mg\n0.252860 0.000000 0.242386 Mg\n0.252860 0.000000 0.757614 Mg\n0.249854 0.500000 0.248843 Mg\n0.249854 0.500000 0.751157 Mg\n0.747140 0.000000 0.242386 Mg\n0.747140 0.000000 0.757614 Mg\n0.750146 0.500000 0.248843 Mg\n0.750146 0.500000 0.751157 Mg\n0.247770 0.247770 0.000000 Mg\n0.254458 0.254458 0.500000 Mg\n0.247770 0.752230 0.000000 Mg\n0.254458 0.745542 0.500000 Mg\n0.752230 0.247770 0.000000 Mg\n0.745542 0.254458 0.500000 Mg\n0.752230 0.752230 0.000000 Mg\n0.745542 0.745542 0.500000 Mg\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Sn\n0.260858 0.000000 0.000000 O\n0.261847 0.000000 0.500000 O\n0.251097 0.500000 0.000000 O\n0.251299 0.500000 0.500000 O\n0.739142 0.000000 0.000000 O\n0.738153 0.000000 0.500000 O\n0.748903 0.500000 0.000000 O\n0.748701 0.500000 0.500000 O\n0.249101 0.249101 0.251167 O\n0.249101 0.249101 0.748833 O\n0.249101 0.750899 0.251167 O\n0.249101 0.750899 0.748833 O\n0.750899 0.249101 0.251167 O\n0.750899 0.249101 0.748833 O\n0.750899 0.750899 0.251167 O\n0.750899 0.750899 0.748833 O\n0.000000 0.000000 0.246249 O\n0.000000 0.000000 0.753751 O\n0.000000 0.500000 0.250440 O\n0.000000 0.500000 0.749560 O\n0.500000 0.000000 0.250440 O\n0.500000 0.000000 0.749560 O\n0.500000 0.500000 0.250640 O\n0.500000 0.500000 0.749360 O\n0.000000 0.260858 0.000000 O\n0.000000 0.261847 0.500000 O\n0.000000 0.739142 0.000000 O\n0.000000 0.738153 0.500000 O\n0.500000 0.251097 0.000000 O\n0.500000 0.251299 0.500000 O\n0.500000 0.748903 0.000000 O\n0.500000 0.748701 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Mg-O-Sn",
"density": 3.7306257399080485,
"density_atomic": 0.10134430279909631,
"volume": 631.510585522235,
"volume_molar": 5.942258808507683,
"formula_full": "Mg30 Co1 Sn1 O32",
"formula_reduced": "Mg30CoSnO32",
"formula_anonymous": "ABC30D32",
"energy": -403.02488774,
"energy_per_atom": -6.2972638709375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.40288774,
"band_gap": 0.2390999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0034219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.299000Z",
"spacegroup": 123
},
{
"id": "mp-1037608",
"created_at": "2022-09-04T14:47:39.615356Z",
"structure_string": "Sr1 Mg30 Zn1 O32\n1.0\n8.603901 0.000000 0.000000\n0.000000 8.603901 0.000000\n0.000000 0.000000 8.606959\nSr Mg Zn O\n1 30 1 32\ndirect\n0.500000 0.500000 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\n0.245126 0.245126 0.000000 Mg\n0.245126 0.754874 0.000000 Mg\n0.754874 0.245126 0.000000 Mg\n0.754874 0.754874 0.000000 Mg\n0.249712 0.249712 0.500000 Mg\n0.249712 0.750288 0.500000 Mg\n0.750288 0.249712 0.500000 Mg\n0.750288 0.750288 0.500000 Mg\n0.000000 0.249711 0.250194 Mg\n0.000000 0.750289 0.250194 Mg\n0.500000 0.245100 0.254744 Mg\n0.500000 0.754900 0.254744 Mg\n0.000000 0.249711 0.749806 Mg\n0.000000 0.750289 0.749806 Mg\n0.500000 0.245100 0.745256 Mg\n0.500000 0.754900 0.745256 Mg\n0.249711 0.000000 0.250194 Mg\n0.245100 0.500000 0.254744 Mg\n0.750289 0.000000 0.250194 Mg\n0.754900 0.500000 0.254744 Mg\n0.249711 0.000000 0.749806 Mg\n0.245100 0.500000 0.745256 Mg\n0.750289 0.000000 0.749806 Mg\n0.754900 0.500000 0.745256 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.254158 O\n0.000000 0.500000 0.253609 O\n0.500000 0.000000 0.253609 O\n0.500000 0.500000 0.270224 O\n0.000000 0.000000 0.745842 O\n0.000000 0.500000 0.746391 O\n0.500000 0.000000 0.746391 O\n0.500000 0.500000 0.729776 O\n0.250207 0.250207 0.249321 O\n0.250207 0.749793 0.249321 O\n0.749793 0.250207 0.249321 O\n0.749793 0.749793 0.249321 O\n0.250207 0.250207 0.750679 O\n0.250207 0.749793 0.750679 O\n0.749793 0.250207 0.750679 O\n0.749793 0.749793 0.750679 O\n0.000000 0.249767 0.000000 O\n0.000000 0.750233 0.000000 O\n0.500000 0.229902 0.000000 O\n0.500000 0.770098 0.000000 O\n0.000000 0.249557 0.500000 O\n0.000000 0.750443 0.500000 O\n0.500000 0.246551 0.500000 O\n0.500000 0.753449 0.500000 O\n0.249767 0.000000 0.000000 O\n0.229902 0.500000 0.000000 O\n0.750233 0.000000 0.000000 O\n0.770098 0.500000 0.000000 O\n0.249557 0.000000 0.500000 O\n0.246551 0.500000 0.500000 O\n0.750443 0.000000 0.500000 O\n0.753449 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Zn",
"O"
],
"chemical_system": "Mg-O-Sr-Zn",
"density": 3.633466078428718,
"density_atomic": 0.10044756902521909,
"volume": 637.1483214684041,
"volume_molar": 5.995307620125718,
"formula_full": "Sr1 Mg30 Zn1 O32",
"formula_reduced": "SrMg30ZnO32",
"formula_anonymous": "ABC30D32",
"energy": -399.59001385,
"energy_per_atom": -6.24359396640625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.60601385,
"band_gap": 3.9799,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.165000Z",
"spacegroup": 123
},
{
"id": "mp-1036714",
"created_at": "2022-09-04T14:47:01.410106Z",
"structure_string": "Hf1 Mg30 V1 O32\n1.0\n8.597465 0.000000 0.000000\n0.000000 8.597465 0.000000\n0.000000 0.000000 8.601426\nHf Mg V O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Hf\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 0.253960 0.245084 Mg\n0.000000 0.253960 0.754916 Mg\n0.000000 0.746040 0.245084 Mg\n0.000000 0.746040 0.754916 Mg\n0.500000 0.250435 0.248788 Mg\n0.500000 0.250435 0.751212 Mg\n0.500000 0.749565 0.248788 Mg\n0.500000 0.749565 0.751212 Mg\n0.253960 0.000000 0.245084 Mg\n0.253960 0.000000 0.754916 Mg\n0.250435 0.500000 0.248788 Mg\n0.250435 0.500000 0.751212 Mg\n0.746040 0.000000 0.245084 Mg\n0.746040 0.000000 0.754916 Mg\n0.749565 0.500000 0.248788 Mg\n0.749565 0.500000 0.751212 Mg\n0.250866 0.250866 0.000000 Mg\n0.255307 0.255307 0.500000 Mg\n0.250866 0.749134 0.000000 Mg\n0.255307 0.744693 0.500000 Mg\n0.749134 0.250866 0.000000 Mg\n0.744693 0.255307 0.500000 Mg\n0.749134 0.749134 0.000000 Mg\n0.744693 0.744693 0.500000 Mg\n0.000000 0.000000 0.000000 V\n0.255779 0.000000 0.000000 O\n0.251411 0.000000 0.500000 O\n0.250124 0.500000 0.000000 O\n0.249701 0.500000 0.500000 O\n0.744221 0.000000 0.000000 O\n0.748589 0.000000 0.500000 O\n0.749876 0.500000 0.000000 O\n0.750299 0.500000 0.500000 O\n0.249208 0.249208 0.250572 O\n0.249208 0.249208 0.749428 O\n0.249208 0.750792 0.250572 O\n0.249208 0.750792 0.749428 O\n0.750792 0.249208 0.250572 O\n0.750792 0.249208 0.749428 O\n0.750792 0.750792 0.250572 O\n0.750792 0.750792 0.749428 O\n0.000000 0.000000 0.248376 O\n0.000000 0.000000 0.751624 O\n0.000000 0.500000 0.250883 O\n0.000000 0.500000 0.749117 O\n0.500000 0.000000 0.250883 O\n0.500000 0.000000 0.749117 O\n0.500000 0.500000 0.250653 O\n0.500000 0.500000 0.749347 O\n0.000000 0.255779 0.000000 O\n0.000000 0.251411 0.500000 O\n0.000000 0.744221 0.000000 O\n0.000000 0.748589 0.500000 O\n0.500000 0.250124 0.000000 O\n0.500000 0.249701 0.500000 O\n0.500000 0.749876 0.000000 O\n0.500000 0.750299 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"V",
"O"
],
"chemical_system": "Hf-Mg-O-V",
"density": 3.840795950931838,
"density_atomic": 0.10066272518453222,
"volume": 635.7864828582468,
"volume_molar": 5.98249327043389,
"formula_full": "Hf1 Mg30 V1 O32",
"formula_reduced": "HfMg30VO32",
"formula_anonymous": "ABC30D32",
"energy": -414.73498495,
"energy_per_atom": -6.48023413984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.05098495,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.378000Z",
"spacegroup": 123
},
{
"id": "mp-1038116",
"created_at": "2022-09-04T14:47:04.762631Z",
"structure_string": "Ca1 Mg30 Ni1 O32\n1.0\n8.556922 0.000000 0.000000\n0.000000 8.556922 0.000000\n0.000000 0.000000 8.557763\nCa Mg Ni O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ca\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\n0.253522 0.253522 0.000000 Mg\n0.253522 0.746478 0.000000 Mg\n0.746478 0.253522 0.000000 Mg\n0.746478 0.746478 0.000000 Mg\n0.250320 0.250320 0.500000 Mg\n0.250320 0.749680 0.500000 Mg\n0.749680 0.250320 0.500000 Mg\n0.749680 0.749680 0.500000 Mg\n0.000000 0.253066 0.252760 Mg\n0.000000 0.746934 0.252760 Mg\n0.500000 0.250751 0.249594 Mg\n0.500000 0.749249 0.249594 Mg\n0.000000 0.253066 0.747240 Mg\n0.000000 0.746934 0.747240 Mg\n0.500000 0.250751 0.750406 Mg\n0.500000 0.749249 0.750406 Mg\n0.253066 0.000000 0.252760 Mg\n0.250751 0.500000 0.249594 Mg\n0.746934 0.000000 0.252760 Mg\n0.749249 0.500000 0.249594 Mg\n0.253066 0.000000 0.747240 Mg\n0.250751 0.500000 0.750406 Mg\n0.746934 0.000000 0.747240 Mg\n0.749249 0.500000 0.750406 Mg\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.262305 O\n0.000000 0.500000 0.251817 O\n0.500000 0.000000 0.251817 O\n0.500000 0.500000 0.251232 O\n0.000000 0.000000 0.737695 O\n0.000000 0.500000 0.748183 O\n0.500000 0.000000 0.748183 O\n0.500000 0.500000 0.748768 O\n0.250047 0.250047 0.249511 O\n0.250047 0.749953 0.249511 O\n0.749953 0.250047 0.249511 O\n0.749953 0.749953 0.249511 O\n0.250047 0.250047 0.750489 O\n0.250047 0.749953 0.750489 O\n0.749953 0.250047 0.750489 O\n0.749953 0.749953 0.750489 O\n0.000000 0.262470 0.000000 O\n0.000000 0.737530 0.000000 O\n0.500000 0.251111 0.000000 O\n0.500000 0.748889 0.000000 O\n0.000000 0.252059 0.500000 O\n0.000000 0.747941 0.500000 O\n0.500000 0.250652 0.500000 O\n0.500000 0.749348 0.500000 O\n0.262470 0.000000 0.000000 O\n0.251111 0.500000 0.000000 O\n0.737530 0.000000 0.000000 O\n0.748889 0.500000 0.000000 O\n0.252059 0.000000 0.500000 O\n0.250652 0.500000 0.500000 O\n0.747941 0.000000 0.500000 O\n0.749348 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Ni",
"O"
],
"chemical_system": "Ca-Mg-Ni-O",
"density": 3.5508047837735583,
"density_atomic": 0.10213734692722687,
"volume": 626.6072296316858,
"volume_molar": 5.89612021574321,
"formula_full": "Ca1 Mg30 Ni1 O32",
"formula_reduced": "CaMg30NiO32",
"formula_anonymous": "ABC30D32",
"energy": -405.54270458,
"energy_per_atom": -6.3366047590625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.01770458,
"band_gap": 4.2403,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0057214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.942000Z",
"spacegroup": 123
},
{
"id": "mp-1038250",
"created_at": "2022-09-04T14:47:04.203521Z",
"structure_string": "Cs1 Mg30 Mn1 O32\n1.0\n8.647358 0.000000 0.000000\n0.000000 8.647358 0.000000\n0.000000 0.000000 8.726162\nCs Mg Mn O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Cs\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\n0.248126 0.248126 0.000000 Mg\n0.248126 0.751874 0.000000 Mg\n0.751874 0.248126 0.000000 Mg\n0.751874 0.751874 0.000000 Mg\n0.250564 0.250564 0.500000 Mg\n0.250564 0.749436 0.500000 Mg\n0.749436 0.250564 0.500000 Mg\n0.749436 0.749436 0.500000 Mg\n0.000000 0.249737 0.254925 Mg\n0.000000 0.750263 0.254925 Mg\n0.500000 0.246169 0.256014 Mg\n0.500000 0.753831 0.256014 Mg\n0.000000 0.249737 0.745075 Mg\n0.000000 0.750263 0.745075 Mg\n0.500000 0.246169 0.743986 Mg\n0.500000 0.753831 0.743986 Mg\n0.249737 0.000000 0.254925 Mg\n0.246169 0.500000 0.256014 Mg\n0.750263 0.000000 0.254925 Mg\n0.753831 0.500000 0.256014 Mg\n0.249737 0.000000 0.745075 Mg\n0.246169 0.500000 0.743986 Mg\n0.750263 0.000000 0.745075 Mg\n0.753831 0.500000 0.743986 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.258868 O\n0.000000 0.500000 0.255280 O\n0.500000 0.000000 0.255280 O\n0.500000 0.500000 0.285119 O\n0.000000 0.000000 0.741132 O\n0.000000 0.500000 0.744720 O\n0.500000 0.000000 0.744720 O\n0.500000 0.500000 0.714881 O\n0.249531 0.249531 0.248713 O\n0.249531 0.750469 0.248713 O\n0.750469 0.249531 0.248713 O\n0.750469 0.750469 0.248713 O\n0.249531 0.249531 0.751287 O\n0.249531 0.750469 0.751287 O\n0.750469 0.249531 0.751287 O\n0.750469 0.750469 0.751287 O\n0.000000 0.232033 0.000000 O\n0.000000 0.767967 0.000000 O\n0.500000 0.213931 0.000000 O\n0.500000 0.786069 0.000000 O\n0.000000 0.248872 0.500000 O\n0.000000 0.751128 0.500000 O\n0.500000 0.242561 0.500000 O\n0.500000 0.757439 0.500000 O\n0.232033 0.000000 0.000000 O\n0.213931 0.500000 0.000000 O\n0.767967 0.000000 0.000000 O\n0.786069 0.500000 0.000000 O\n0.248872 0.000000 0.500000 O\n0.242561 0.500000 0.500000 O\n0.751128 0.000000 0.500000 O\n0.757439 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"Mn",
"O"
],
"chemical_system": "Cs-Mg-Mn-O",
"density": 3.6364981006059836,
"density_atomic": 0.0980821154995928,
"volume": 652.5144739589728,
"volume_molar": 6.139896890809826,
"formula_full": "Cs1 Mg30 Mn1 O32",
"formula_reduced": "CsMg30MnO32",
"formula_anonymous": "ABC30D32",
"energy": -399.18028198,
"energy_per_atom": -6.2371919059375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.52828198,
"band_gap": 1.1417000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0055291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.396000Z",
"spacegroup": 123
},
{
"id": "mp-1036800",
"created_at": "2022-09-04T14:46:59.077106Z",
"structure_string": "Mg30 Ti1 V1 O32\n1.0\n8.553153 0.000000 0.000000\n0.000000 8.553153 0.000000\n0.000000 0.000000 8.533866\nMg Ti V 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\n0.252267 0.000000 0.249507 Mg\n0.252267 0.000000 0.750493 Mg\n0.747733 0.000000 0.249507 Mg\n0.747733 0.000000 0.750493 Mg\n0.250212 0.500000 0.250034 Mg\n0.250212 0.500000 0.749966 Mg\n0.749788 0.500000 0.250034 Mg\n0.749788 0.500000 0.749966 Mg\n0.000000 0.252267 0.249507 Mg\n0.000000 0.252267 0.750493 Mg\n0.500000 0.250212 0.250034 Mg\n0.500000 0.250212 0.749966 Mg\n0.000000 0.747733 0.249507 Mg\n0.000000 0.747733 0.750493 Mg\n0.500000 0.749788 0.250034 Mg\n0.500000 0.749788 0.749966 Mg\n0.250567 0.250567 0.000000 Mg\n0.250407 0.250407 0.500000 Mg\n0.749433 0.250567 0.000000 Mg\n0.749593 0.250407 0.500000 Mg\n0.250567 0.749433 0.000000 Mg\n0.250407 0.749593 0.500000 Mg\n0.749433 0.749433 0.000000 Mg\n0.749593 0.749593 0.500000 Mg\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 V\n0.000000 0.254715 0.000000 O\n0.000000 0.256807 0.500000 O\n0.500000 0.250256 0.000000 O\n0.500000 0.250776 0.500000 O\n0.000000 0.745285 0.000000 O\n0.000000 0.743193 0.500000 O\n0.500000 0.749744 0.000000 O\n0.500000 0.749224 0.500000 O\n0.249521 0.249521 0.249844 O\n0.249521 0.249521 0.750156 O\n0.750479 0.249521 0.249844 O\n0.750479 0.249521 0.750156 O\n0.249521 0.750479 0.249844 O\n0.249521 0.750479 0.750156 O\n0.750479 0.750479 0.249844 O\n0.750479 0.750479 0.750156 O\n0.000000 0.000000 0.252399 O\n0.000000 0.000000 0.747601 O\n0.500000 0.000000 0.249401 O\n0.500000 0.000000 0.750599 O\n0.000000 0.500000 0.249401 O\n0.000000 0.500000 0.750599 O\n0.500000 0.500000 0.249788 O\n0.500000 0.500000 0.750212 O\n0.254715 0.000000 0.000000 O\n0.256807 0.000000 0.500000 O\n0.745285 0.000000 0.000000 O\n0.743193 0.000000 0.500000 O\n0.250256 0.500000 0.000000 O\n0.250776 0.500000 0.500000 O\n0.749744 0.500000 0.000000 O\n0.749224 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"V",
"O"
],
"chemical_system": "Mg-O-Ti-V",
"density": 3.563985444043748,
"density_atomic": 0.10251364439826023,
"volume": 624.307138583068,
"volume_molar": 5.874477290656348,
"formula_full": "Mg30 Ti1 V1 O32",
"formula_reduced": "Mg30TiVO32",
"formula_anonymous": "ABC30D32",
"energy": -414.51770026,
"energy_per_atom": -6.4768390665625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.83370026,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9710243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.288000Z",
"spacegroup": 123
},
{
"id": "mp-1037086",
"created_at": "2022-09-04T14:46:57.376551Z",
"structure_string": "Li1 Mg30 Co1 O32\n1.0\n8.506212 0.000000 0.000000\n0.000000 8.506212 0.000000\n0.000000 0.000000 8.487240\nLi Mg Co O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Li\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\n0.248647 0.000000 0.253236 Mg\n0.248647 0.000000 0.746764 Mg\n0.751353 0.000000 0.253236 Mg\n0.751353 0.000000 0.746764 Mg\n0.249780 0.500000 0.251108 Mg\n0.249780 0.500000 0.748892 Mg\n0.750220 0.500000 0.251108 Mg\n0.750220 0.500000 0.748892 Mg\n0.000000 0.248647 0.253236 Mg\n0.000000 0.248647 0.746764 Mg\n0.500000 0.249780 0.251108 Mg\n0.500000 0.249780 0.748892 Mg\n0.000000 0.751353 0.253236 Mg\n0.000000 0.751353 0.746764 Mg\n0.500000 0.750220 0.251108 Mg\n0.500000 0.750220 0.748892 Mg\n0.250276 0.250276 0.000000 Mg\n0.247259 0.247259 0.500000 Mg\n0.749724 0.250276 0.000000 Mg\n0.752741 0.247259 0.500000 Mg\n0.250276 0.749724 0.000000 Mg\n0.247259 0.752741 0.500000 Mg\n0.749724 0.749724 0.000000 Mg\n0.752741 0.752741 0.500000 Mg\n0.000000 0.000000 0.000000 Co\n0.000000 0.244550 0.000000 O\n0.000000 0.253829 0.500000 O\n0.500000 0.248691 0.000000 O\n0.500000 0.250605 0.500000 O\n0.000000 0.755450 0.000000 O\n0.000000 0.746171 0.500000 O\n0.500000 0.751309 0.000000 O\n0.500000 0.749395 0.500000 O\n0.249509 0.249509 0.248941 O\n0.249509 0.249509 0.751059 O\n0.750491 0.249509 0.248941 O\n0.750491 0.249509 0.751059 O\n0.249509 0.750491 0.248941 O\n0.249509 0.750491 0.751059 O\n0.750491 0.750491 0.248941 O\n0.750491 0.750491 0.751059 O\n0.000000 0.000000 0.230729 O\n0.000000 0.000000 0.769271 O\n0.500000 0.000000 0.247086 O\n0.500000 0.000000 0.752914 O\n0.000000 0.500000 0.247086 O\n0.000000 0.500000 0.752914 O\n0.500000 0.500000 0.248765 O\n0.500000 0.500000 0.751235 O\n0.244550 0.000000 0.000000 O\n0.253829 0.000000 0.500000 O\n0.755450 0.000000 0.000000 O\n0.746171 0.000000 0.500000 O\n0.248691 0.500000 0.000000 O\n0.250605 0.500000 0.500000 O\n0.751309 0.500000 0.000000 O\n0.749395 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Li-Mg-O",
"density": 3.534170168588049,
"density_atomic": 0.10421760437668816,
"volume": 614.099704006589,
"volume_molar": 5.778429465940649,
"formula_full": "Li1 Mg30 Co1 O32",
"formula_reduced": "LiMg30CoO32",
"formula_anonymous": "ABC30D32",
"energy": -404.98615037,
"energy_per_atom": -6.32790859953125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.36415037,
"band_gap": 2.1806999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.169000Z",
"spacegroup": 123
},
{
"id": "mp-1098550",
"created_at": "2022-09-04T14:47:04.454633Z",
"structure_string": "Ba1 Mg30 Nb1 O32\n1.0\n8.663329 0.000000 0.000000\n0.000000 8.663329 0.000000\n0.000000 0.000000 8.781371\nBa Mg Nb O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ba\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 0.259196 0.254287 Mg\n0.000000 0.259196 0.745713 Mg\n0.000000 0.740804 0.254287 Mg\n0.000000 0.740804 0.745713 Mg\n0.500000 0.251010 0.250472 Mg\n0.500000 0.251010 0.749528 Mg\n0.500000 0.748990 0.250472 Mg\n0.500000 0.748990 0.749528 Mg\n0.259196 0.000000 0.254287 Mg\n0.259196 0.000000 0.745713 Mg\n0.251010 0.500000 0.250472 Mg\n0.251010 0.500000 0.749528 Mg\n0.740804 0.000000 0.254287 Mg\n0.740804 0.000000 0.745713 Mg\n0.748990 0.500000 0.250472 Mg\n0.748990 0.500000 0.749528 Mg\n0.257443 0.257443 0.000000 Mg\n0.252425 0.252425 0.500000 Mg\n0.257443 0.742557 0.000000 Mg\n0.252425 0.747575 0.500000 Mg\n0.742557 0.257443 0.000000 Mg\n0.747575 0.252425 0.500000 Mg\n0.742557 0.742557 0.000000 Mg\n0.747575 0.747575 0.500000 Mg\n0.000000 0.000000 0.500000 Nb\n0.280013 0.000000 0.000000 O\n0.262610 0.000000 0.500000 O\n0.256041 0.500000 0.000000 O\n0.252255 0.500000 0.500000 O\n0.719987 0.000000 0.000000 O\n0.737390 0.000000 0.500000 O\n0.743959 0.500000 0.000000 O\n0.747745 0.500000 0.500000 O\n0.249340 0.249340 0.249811 O\n0.249340 0.249340 0.750189 O\n0.249340 0.750660 0.249811 O\n0.249340 0.750660 0.750189 O\n0.750660 0.249340 0.249811 O\n0.750660 0.249340 0.750189 O\n0.750660 0.750660 0.249811 O\n0.750660 0.750660 0.750189 O\n0.000000 0.000000 0.265437 O\n0.000000 0.000000 0.734563 O\n0.000000 0.500000 0.255385 O\n0.000000 0.500000 0.744615 O\n0.500000 0.000000 0.255385 O\n0.500000 0.000000 0.744615 O\n0.500000 0.500000 0.251403 O\n0.500000 0.500000 0.748597 O\n0.000000 0.280013 0.000000 O\n0.000000 0.262610 0.500000 O\n0.000000 0.719987 0.000000 O\n0.000000 0.737390 0.500000 O\n0.500000 0.256041 0.000000 O\n0.500000 0.252255 0.500000 O\n0.500000 0.743959 0.000000 O\n0.500000 0.747745 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Nb",
"O"
],
"chemical_system": "Ba-Mg-Nb-O",
"density": 3.707125899475729,
"density_atomic": 0.0971064400467846,
"volume": 659.0706030327715,
"volume_molar": 6.201587409752239,
"formula_full": "Ba1 Mg30 Nb1 O32",
"formula_reduced": "BaMg30NbO32",
"formula_anonymous": "ABC30D32",
"energy": -403.17031906,
"energy_per_atom": -6.2995362353125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.18631906,
"band_gap": 0.3886000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9263953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.130000Z",
"spacegroup": 123
},
{
"id": "mp-1038545",
"created_at": "2022-09-04T14:47:08.064152Z",
"structure_string": "Hf1 Mg30 Nb1 O32\n1.0\n8.628660 0.000000 0.000000\n0.000000 8.628660 0.000000\n0.000000 0.000000 8.647264\nHf Mg Nb O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Hf\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\n0.246137 0.246137 0.000000 Mg\n0.246137 0.753863 0.000000 Mg\n0.753863 0.246137 0.000000 Mg\n0.753863 0.753863 0.000000 Mg\n0.249436 0.249436 0.500000 Mg\n0.249436 0.750564 0.500000 Mg\n0.750564 0.249436 0.500000 Mg\n0.750564 0.750564 0.500000 Mg\n0.000000 0.250982 0.252615 Mg\n0.000000 0.749018 0.252615 Mg\n0.500000 0.246275 0.254954 Mg\n0.500000 0.753725 0.254954 Mg\n0.000000 0.250982 0.747385 Mg\n0.000000 0.749018 0.747385 Mg\n0.500000 0.246275 0.745046 Mg\n0.500000 0.753725 0.745046 Mg\n0.250982 0.000000 0.252615 Mg\n0.246275 0.500000 0.254954 Mg\n0.749018 0.000000 0.252615 Mg\n0.753725 0.500000 0.254954 Mg\n0.250982 0.000000 0.747385 Mg\n0.246275 0.500000 0.745046 Mg\n0.749018 0.000000 0.747385 Mg\n0.753725 0.500000 0.745046 Mg\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.262115 O\n0.000000 0.500000 0.250683 O\n0.500000 0.000000 0.250683 O\n0.500000 0.500000 0.255525 O\n0.000000 0.000000 0.737885 O\n0.000000 0.500000 0.749317 O\n0.500000 0.000000 0.749317 O\n0.500000 0.500000 0.744475 O\n0.250401 0.250401 0.248928 O\n0.250401 0.749599 0.248928 O\n0.749599 0.250401 0.248928 O\n0.749599 0.749599 0.248928 O\n0.250401 0.250401 0.751072 O\n0.250401 0.749599 0.751072 O\n0.749599 0.250401 0.751072 O\n0.749599 0.749599 0.751072 O\n0.000000 0.262679 0.000000 O\n0.000000 0.737321 0.000000 O\n0.500000 0.250019 0.000000 O\n0.500000 0.749981 0.000000 O\n0.000000 0.251455 0.500000 O\n0.000000 0.748545 0.500000 O\n0.500000 0.249689 0.500000 O\n0.500000 0.750311 0.500000 O\n0.262679 0.000000 0.000000 O\n0.250019 0.500000 0.000000 O\n0.737321 0.000000 0.000000 O\n0.749981 0.500000 0.000000 O\n0.251455 0.000000 0.500000 O\n0.249689 0.500000 0.500000 O\n0.748545 0.000000 0.500000 O\n0.750311 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Nb",
"O"
],
"chemical_system": "Hf-Mg-Nb-O",
"density": 3.9010979406551147,
"density_atomic": 0.09940644499482998,
"volume": 643.8214343479295,
"volume_molar": 6.058098909294266,
"formula_full": "Hf1 Mg30 Nb1 O32",
"formula_reduced": "HfMg30NbO32",
"formula_anonymous": "ABC30D32",
"energy": -413.15808925,
"energy_per_atom": -6.45559514453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.17408925,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0357199,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.091000Z",
"spacegroup": 123
}
]
}