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=10416",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=10414",
"results": [
{
"id": "mp-1038610",
"created_at": "2022-09-04T14:42:58.683115Z",
"structure_string": "Ba1 Mg30 C1 O32\n1.0\n8.649610 0.000000 0.000000\n0.000000 8.649610 0.000000\n0.000000 0.000000 8.614825\nBa Mg C O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ba\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\n0.256356 0.000000 0.258821 Mg\n0.256356 0.000000 0.741179 Mg\n0.743644 0.000000 0.258821 Mg\n0.743644 0.000000 0.741179 Mg\n0.250228 0.500000 0.250866 Mg\n0.250228 0.500000 0.749134 Mg\n0.749772 0.500000 0.250866 Mg\n0.749772 0.500000 0.749134 Mg\n0.000000 0.256356 0.258821 Mg\n0.000000 0.256356 0.741179 Mg\n0.500000 0.250228 0.250866 Mg\n0.500000 0.250228 0.749134 Mg\n0.000000 0.743644 0.258821 Mg\n0.000000 0.743644 0.741179 Mg\n0.500000 0.749772 0.250866 Mg\n0.500000 0.749772 0.749134 Mg\n0.257207 0.257207 0.000000 Mg\n0.248101 0.248101 0.500000 Mg\n0.742793 0.257207 0.000000 Mg\n0.751899 0.248101 0.500000 Mg\n0.257207 0.742793 0.000000 Mg\n0.248101 0.751899 0.500000 Mg\n0.742793 0.742793 0.000000 Mg\n0.751899 0.751899 0.500000 Mg\n0.000000 0.000000 0.500000 C\n0.000000 0.278422 0.000000 O\n0.000000 0.257659 0.500000 O\n0.500000 0.255482 0.000000 O\n0.500000 0.250699 0.500000 O\n0.000000 0.721578 0.000000 O\n0.000000 0.742341 0.500000 O\n0.500000 0.744518 0.000000 O\n0.500000 0.749301 0.500000 O\n0.248594 0.248594 0.249526 O\n0.248594 0.248594 0.750474 O\n0.751406 0.248594 0.249526 O\n0.751406 0.248594 0.750474 O\n0.248594 0.751406 0.249526 O\n0.248594 0.751406 0.750474 O\n0.751406 0.751406 0.249526 O\n0.751406 0.751406 0.750474 O\n0.000000 0.000000 0.280284 O\n0.000000 0.000000 0.719716 O\n0.500000 0.000000 0.255856 O\n0.500000 0.000000 0.744144 O\n0.000000 0.500000 0.255856 O\n0.000000 0.500000 0.744144 O\n0.500000 0.500000 0.251231 O\n0.500000 0.500000 0.748769 O\n0.278422 0.000000 0.000000 O\n0.257659 0.000000 0.500000 O\n0.721578 0.000000 0.000000 O\n0.742341 0.000000 0.500000 O\n0.255482 0.500000 0.000000 O\n0.250699 0.500000 0.500000 O\n0.744518 0.500000 0.000000 O\n0.749301 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"C",
"O"
],
"chemical_system": "Ba-C-Mg-O",
"density": 3.58237248222324,
"density_atomic": 0.09929799103035242,
"volume": 644.5246206485398,
"volume_molar": 6.0647156075486075,
"formula_full": "Ba1 Mg30 C1 O32",
"formula_reduced": "BaMg30CO32",
"formula_anonymous": "ABC30D32",
"energy": -397.09317794,
"energy_per_atom": -6.2045809053125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.10917794,
"band_gap": 1.8598,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.575000Z",
"spacegroup": 123
},
{
"id": "mp-1037343",
"created_at": "2022-09-04T14:42:56.789379Z",
"structure_string": "Mg30 Zn1 Si1 O32\n1.0\n8.557616 0.000000 0.000000\n0.000000 8.557616 0.000000\n0.000000 0.000000 8.541594\nMg Zn 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\n0.251686 0.000000 0.248574 Mg\n0.251686 0.000000 0.751426 Mg\n0.748314 0.000000 0.248574 Mg\n0.748314 0.000000 0.751426 Mg\n0.249933 0.500000 0.249898 Mg\n0.249933 0.500000 0.750102 Mg\n0.750067 0.500000 0.249898 Mg\n0.750067 0.500000 0.750102 Mg\n0.000000 0.251686 0.248574 Mg\n0.000000 0.251686 0.751426 Mg\n0.500000 0.249933 0.249898 Mg\n0.500000 0.249933 0.750102 Mg\n0.000000 0.748314 0.248574 Mg\n0.000000 0.748314 0.751426 Mg\n0.500000 0.750067 0.249898 Mg\n0.500000 0.750067 0.750102 Mg\n0.249938 0.249938 0.000000 Mg\n0.251263 0.251263 0.500000 Mg\n0.750062 0.249938 0.000000 Mg\n0.748737 0.251263 0.500000 Mg\n0.249938 0.750062 0.000000 Mg\n0.251263 0.748737 0.500000 Mg\n0.750062 0.750062 0.000000 Mg\n0.748737 0.748737 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Si\n0.000000 0.255573 0.000000 O\n0.000000 0.259249 0.500000 O\n0.500000 0.250699 0.000000 O\n0.500000 0.251209 0.500000 O\n0.000000 0.744427 0.000000 O\n0.000000 0.740751 0.500000 O\n0.500000 0.749301 0.000000 O\n0.500000 0.748791 0.500000 O\n0.249257 0.249257 0.250269 O\n0.249257 0.249257 0.749731 O\n0.750743 0.249257 0.250269 O\n0.750743 0.249257 0.749731 O\n0.249257 0.750743 0.250269 O\n0.249257 0.750743 0.749731 O\n0.750743 0.750743 0.250269 O\n0.750743 0.750743 0.749731 O\n0.000000 0.000000 0.244920 O\n0.000000 0.000000 0.755080 O\n0.500000 0.000000 0.249393 O\n0.500000 0.000000 0.750607 O\n0.000000 0.500000 0.249393 O\n0.000000 0.500000 0.750607 O\n0.500000 0.500000 0.249906 O\n0.500000 0.500000 0.750094 O\n0.255573 0.000000 0.000000 O\n0.259249 0.000000 0.500000 O\n0.744427 0.000000 0.000000 O\n0.740751 0.000000 0.500000 O\n0.250699 0.500000 0.000000 O\n0.251209 0.500000 0.500000 O\n0.749301 0.500000 0.000000 O\n0.748791 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Zn",
"density": 3.5429411340603894,
"density_atomic": 0.10231409326265999,
"volume": 625.52477336333,
"volume_molar": 5.885934740720425,
"formula_full": "Mg30 Zn1 Si1 O32",
"formula_reduced": "Mg30ZnSiO32",
"formula_anonymous": "ABC30D32",
"energy": -400.43784574,
"energy_per_atom": -6.2568413396875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.45384574,
"band_gap": 1.9527,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0086695,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.606000Z",
"spacegroup": 123
},
{
"id": "mp-1037023",
"created_at": "2022-09-04T14:42:57.617726Z",
"structure_string": "Ba1 Mg30 Co1 O32\n1.0\n8.660255 0.000000 0.000000\n0.000000 8.660255 0.000000\n0.000000 0.000000 8.601281\nBa Mg Co O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Ba\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\n0.257811 0.000000 0.241965 Mg\n0.257811 0.000000 0.758035 Mg\n0.742189 0.000000 0.241965 Mg\n0.742189 0.000000 0.758035 Mg\n0.250861 0.500000 0.248643 Mg\n0.250861 0.500000 0.751357 Mg\n0.749139 0.500000 0.248643 Mg\n0.749139 0.500000 0.751357 Mg\n0.000000 0.257811 0.241965 Mg\n0.000000 0.257811 0.758035 Mg\n0.500000 0.250861 0.248643 Mg\n0.500000 0.250861 0.751357 Mg\n0.000000 0.742189 0.241965 Mg\n0.000000 0.742189 0.758035 Mg\n0.500000 0.749139 0.248643 Mg\n0.500000 0.749139 0.751357 Mg\n0.249120 0.249120 0.000000 Mg\n0.257596 0.257596 0.500000 Mg\n0.750880 0.249120 0.000000 Mg\n0.742404 0.257596 0.500000 Mg\n0.249120 0.750880 0.000000 Mg\n0.257596 0.742404 0.500000 Mg\n0.750880 0.750880 0.000000 Mg\n0.742404 0.742404 0.500000 Mg\n0.000000 0.000000 0.000000 Co\n0.000000 0.257544 0.000000 O\n0.000000 0.278713 0.500000 O\n0.500000 0.251454 0.000000 O\n0.500000 0.255773 0.500000 O\n0.000000 0.742456 0.000000 O\n0.000000 0.721287 0.500000 O\n0.500000 0.748546 0.000000 O\n0.500000 0.744227 0.500000 O\n0.249202 0.249202 0.250309 O\n0.249202 0.249202 0.749691 O\n0.750798 0.249202 0.250309 O\n0.750798 0.249202 0.749691 O\n0.249202 0.750798 0.250309 O\n0.249202 0.750798 0.749691 O\n0.750798 0.750798 0.250309 O\n0.750798 0.750798 0.749691 O\n0.000000 0.000000 0.218798 O\n0.000000 0.000000 0.781202 O\n0.500000 0.000000 0.244475 O\n0.500000 0.000000 0.755525 O\n0.000000 0.500000 0.244475 O\n0.000000 0.500000 0.755525 O\n0.500000 0.500000 0.248398 O\n0.500000 0.500000 0.751602 O\n0.257544 0.000000 0.000000 O\n0.278713 0.000000 0.500000 O\n0.742456 0.000000 0.000000 O\n0.721287 0.000000 0.500000 O\n0.251454 0.500000 0.000000 O\n0.255773 0.500000 0.500000 O\n0.748546 0.500000 0.000000 O\n0.744227 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Co",
"O"
],
"chemical_system": "Ba-Co-Mg-O",
"density": 3.6999812327476223,
"density_atomic": 0.09921000647722408,
"volume": 645.0962183405628,
"volume_molar": 6.070094110297754,
"formula_full": "Ba1 Mg30 Co1 O32",
"formula_reduced": "BaMg30CoO32",
"formula_anonymous": "ABC30D32",
"energy": -401.43514899,
"energy_per_atom": -6.27242420296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.81314899,
"band_gap": 2.2101,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0095593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.957000Z",
"spacegroup": 123
},
{
"id": "mp-1037235",
"created_at": "2022-09-04T14:42:27.731857Z",
"structure_string": "Y1 Mg30 Bi1 O32\n1.0\n8.719894 0.000000 0.000000\n0.000000 8.719894 0.000000\n0.000000 0.000000 8.730244\nY Mg Bi O\n1 30 1 32\ndirect\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 0.262653 0.251806 Mg\n0.000000 0.262653 0.748194 Mg\n0.000000 0.737347 0.251806 Mg\n0.000000 0.737347 0.748194 Mg\n0.500000 0.252030 0.250629 Mg\n0.500000 0.252030 0.749371 Mg\n0.500000 0.747970 0.250629 Mg\n0.500000 0.747970 0.749371 Mg\n0.262653 0.000000 0.251806 Mg\n0.262653 0.000000 0.748194 Mg\n0.252030 0.500000 0.250629 Mg\n0.252030 0.500000 0.749371 Mg\n0.737347 0.000000 0.251806 Mg\n0.737347 0.000000 0.748194 Mg\n0.747970 0.500000 0.250629 Mg\n0.747970 0.500000 0.749371 Mg\n0.257087 0.257087 0.000000 Mg\n0.255836 0.255836 0.500000 Mg\n0.257087 0.742913 0.000000 Mg\n0.255836 0.744164 0.500000 Mg\n0.742913 0.257087 0.000000 Mg\n0.744164 0.255836 0.500000 Mg\n0.742913 0.742913 0.000000 Mg\n0.744164 0.744164 0.500000 Mg\n0.000000 0.000000 0.500000 Bi\n0.260140 0.000000 0.000000 O\n0.278576 0.000000 0.500000 O\n0.252241 0.500000 0.000000 O\n0.255710 0.500000 0.500000 O\n0.739860 0.000000 0.000000 O\n0.721424 0.000000 0.500000 O\n0.747759 0.500000 0.000000 O\n0.744290 0.500000 0.500000 O\n0.249387 0.249387 0.248854 O\n0.249387 0.249387 0.751146 O\n0.249387 0.750613 0.248854 O\n0.249387 0.750613 0.751146 O\n0.750613 0.249387 0.248854 O\n0.750613 0.249387 0.751146 O\n0.750613 0.750613 0.248854 O\n0.750613 0.750613 0.751146 O\n0.000000 0.000000 0.241167 O\n0.000000 0.000000 0.758833 O\n0.000000 0.500000 0.244875 O\n0.000000 0.500000 0.755125 O\n0.500000 0.000000 0.244875 O\n0.500000 0.000000 0.755125 O\n0.500000 0.500000 0.248361 O\n0.500000 0.500000 0.751639 O\n0.000000 0.260140 0.000000 O\n0.000000 0.278576 0.500000 O\n0.000000 0.739860 0.000000 O\n0.000000 0.721424 0.500000 O\n0.500000 0.252241 0.000000 O\n0.500000 0.255710 0.500000 O\n0.500000 0.747759 0.000000 O\n0.500000 0.744290 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Y",
"density": 3.8498493518342807,
"density_atomic": 0.09641201969863687,
"volume": 663.8176463894249,
"volume_molar": 6.2462551648890985,
"formula_full": "Y1 Mg30 Bi1 O32",
"formula_reduced": "YMg30BiO32",
"formula_anonymous": "ABC30D32",
"energy": -401.29828613,
"energy_per_atom": -6.27028572078125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.31428613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0600143,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.257000Z",
"spacegroup": 123
},
{
"id": "mp-1039661",
"created_at": "2022-09-04T14:42:28.147032Z",
"structure_string": "Rb1 Mg30 Cr1 O32\n1.0\n8.617318 0.000000 0.000000\n0.000000 8.617318 0.000000\n0.000000 0.000000 8.624785\nRb Mg Cr O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Rb\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 0.254764 0.249415 Mg\n0.000000 0.254764 0.750585 Mg\n0.000000 0.745236 0.249415 Mg\n0.000000 0.745236 0.750585 Mg\n0.500000 0.250398 0.249275 Mg\n0.500000 0.250398 0.750725 Mg\n0.500000 0.749602 0.249275 Mg\n0.500000 0.749602 0.750725 Mg\n0.254764 0.000000 0.249415 Mg\n0.254764 0.000000 0.750585 Mg\n0.250398 0.500000 0.249275 Mg\n0.250398 0.500000 0.750725 Mg\n0.745236 0.000000 0.249415 Mg\n0.745236 0.000000 0.750585 Mg\n0.749602 0.500000 0.249275 Mg\n0.749602 0.500000 0.750725 Mg\n0.253172 0.253172 0.000000 Mg\n0.251039 0.251039 0.500000 Mg\n0.253172 0.746828 0.000000 Mg\n0.251039 0.748961 0.500000 Mg\n0.746828 0.253172 0.000000 Mg\n0.748961 0.251039 0.500000 Mg\n0.746828 0.746828 0.000000 Mg\n0.748961 0.748961 0.500000 Mg\n0.000000 0.000000 0.500000 Cr\n0.279106 0.000000 0.000000 O\n0.244919 0.000000 0.500000 O\n0.255385 0.500000 0.000000 O\n0.249513 0.500000 0.500000 O\n0.720894 0.000000 0.000000 O\n0.755081 0.000000 0.500000 O\n0.744615 0.500000 0.000000 O\n0.750487 0.500000 0.500000 O\n0.249196 0.249196 0.250525 O\n0.249196 0.249196 0.749475 O\n0.249196 0.750804 0.250525 O\n0.249196 0.750804 0.749475 O\n0.750804 0.249196 0.250525 O\n0.750804 0.249196 0.749475 O\n0.750804 0.750804 0.250525 O\n0.750804 0.750804 0.749475 O\n0.000000 0.000000 0.278208 O\n0.000000 0.000000 0.721792 O\n0.000000 0.500000 0.258589 O\n0.000000 0.500000 0.741411 O\n0.500000 0.000000 0.258589 O\n0.500000 0.000000 0.741411 O\n0.500000 0.500000 0.252861 O\n0.500000 0.500000 0.747139 O\n0.000000 0.279106 0.000000 O\n0.000000 0.244919 0.500000 O\n0.000000 0.720894 0.000000 O\n0.000000 0.755081 0.500000 O\n0.500000 0.255385 0.000000 O\n0.500000 0.249513 0.500000 O\n0.500000 0.744615 0.000000 O\n0.500000 0.750487 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O-Rb",
"density": 3.574317971413017,
"density_atomic": 0.09992806014314928,
"volume": 640.460746544249,
"volume_molar": 6.026476198350236,
"formula_full": "Rb1 Mg30 Cr1 O32",
"formula_reduced": "RbMg30CrO32",
"formula_anonymous": "ABC30D32",
"energy": -403.90842952,
"energy_per_atom": -6.31106921125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.92542952,
"band_gap": 3.5937,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0039152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.780000Z",
"spacegroup": 123
},
{
"id": "mp-1037464",
"created_at": "2022-09-04T14:42:22.671048Z",
"structure_string": "Mg30 Zn1 Cd1 O32\n1.0\n8.566571 0.000000 0.000000\n0.000000 8.566571 0.000000\n0.000000 0.000000 8.567800\nMg Zn Cd 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\n0.247880 0.247880 0.000000 Mg\n0.247880 0.752120 0.000000 Mg\n0.752120 0.247880 0.000000 Mg\n0.752120 0.752120 0.000000 Mg\n0.249979 0.249979 0.500000 Mg\n0.249979 0.750021 0.500000 Mg\n0.750021 0.249979 0.500000 Mg\n0.750021 0.750021 0.500000 Mg\n0.000000 0.249989 0.249898 Mg\n0.000000 0.750011 0.249898 Mg\n0.500000 0.247830 0.252005 Mg\n0.500000 0.752170 0.252005 Mg\n0.000000 0.249989 0.750102 Mg\n0.000000 0.750011 0.750102 Mg\n0.500000 0.247830 0.747995 Mg\n0.500000 0.752170 0.747995 Mg\n0.249989 0.000000 0.249898 Mg\n0.247830 0.500000 0.252005 Mg\n0.750011 0.000000 0.249898 Mg\n0.752170 0.500000 0.252005 Mg\n0.249989 0.000000 0.750102 Mg\n0.247830 0.500000 0.747995 Mg\n0.750011 0.000000 0.750102 Mg\n0.752170 0.500000 0.747995 Mg\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.253553 O\n0.000000 0.500000 0.251811 O\n0.500000 0.000000 0.251811 O\n0.500000 0.500000 0.263942 O\n0.000000 0.000000 0.746447 O\n0.000000 0.500000 0.748189 O\n0.500000 0.000000 0.748189 O\n0.500000 0.500000 0.736058 O\n0.250213 0.250213 0.249299 O\n0.250213 0.749787 0.249299 O\n0.749787 0.250213 0.249299 O\n0.749787 0.749787 0.249299 O\n0.250213 0.250213 0.750701 O\n0.250213 0.749787 0.750701 O\n0.749787 0.250213 0.750701 O\n0.749787 0.749787 0.750701 O\n0.000000 0.251427 0.000000 O\n0.000000 0.748573 0.000000 O\n0.500000 0.236223 0.000000 O\n0.500000 0.763777 0.000000 O\n0.000000 0.249860 0.500000 O\n0.000000 0.750140 0.500000 O\n0.500000 0.248319 0.500000 O\n0.500000 0.751681 0.500000 O\n0.251427 0.000000 0.000000 O\n0.236223 0.500000 0.000000 O\n0.748573 0.000000 0.000000 O\n0.763777 0.500000 0.000000 O\n0.249860 0.000000 0.500000 O\n0.248319 0.500000 0.500000 O\n0.750140 0.000000 0.500000 O\n0.751681 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-O-Zn",
"density": 3.747426099706616,
"density_atomic": 0.10178800829088035,
"volume": 628.7577591370756,
"volume_molar": 5.9163558272900705,
"formula_full": "Mg30 Zn1 Cd1 O32",
"formula_reduced": "Mg30ZnCdO32",
"formula_anonymous": "ABC30D32",
"energy": -396.96152348,
"energy_per_atom": -6.202523804375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.97752348,
"band_gap": 3.6906,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052457,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.385000Z",
"spacegroup": 123
},
{
"id": "mp-1040240",
"created_at": "2022-09-04T14:42:23.630007Z",
"structure_string": "K1 Ce1 Mg30 O32\n1.0\n8.672773 0.000000 0.000000\n0.000000 8.672773 0.000000\n0.000000 0.000000 8.666859\nK Ce Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 Ce\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\n0.242456 0.242456 0.000000 Mg\n0.757544 0.242456 0.000000 Mg\n0.242456 0.757544 0.000000 Mg\n0.757544 0.757544 0.000000 Mg\n0.248424 0.248424 0.500000 Mg\n0.751576 0.248424 0.500000 Mg\n0.248424 0.751576 0.500000 Mg\n0.751576 0.751576 0.500000 Mg\n0.250075 0.000000 0.252157 Mg\n0.749925 0.000000 0.252157 Mg\n0.241143 0.500000 0.257762 Mg\n0.758857 0.500000 0.257762 Mg\n0.250075 0.000000 0.747843 Mg\n0.749925 0.000000 0.747843 Mg\n0.241143 0.500000 0.742238 Mg\n0.758857 0.500000 0.742238 Mg\n0.000000 0.250075 0.252157 Mg\n0.500000 0.241143 0.257762 Mg\n0.000000 0.749925 0.252157 Mg\n0.500000 0.758857 0.257762 Mg\n0.000000 0.250075 0.747843 Mg\n0.500000 0.241143 0.742238 Mg\n0.000000 0.749925 0.747843 Mg\n0.500000 0.758857 0.742238 Mg\n0.000000 0.000000 0.273667 O\n0.500000 0.000000 0.256383 O\n0.000000 0.500000 0.256383 O\n0.500000 0.500000 0.265288 O\n0.000000 0.000000 0.726333 O\n0.500000 0.000000 0.743617 O\n0.000000 0.500000 0.743617 O\n0.500000 0.500000 0.734712 O\n0.250906 0.250906 0.249058 O\n0.749094 0.250906 0.249058 O\n0.250906 0.749094 0.249058 O\n0.749094 0.749094 0.249058 O\n0.250906 0.250906 0.750942 O\n0.749094 0.250906 0.750942 O\n0.250906 0.749094 0.750942 O\n0.749094 0.749094 0.750942 O\n0.272215 0.000000 0.000000 O\n0.727785 0.000000 0.000000 O\n0.238222 0.500000 0.000000 O\n0.761778 0.500000 0.000000 O\n0.254595 0.000000 0.500000 O\n0.745405 0.000000 0.500000 O\n0.249193 0.500000 0.500000 O\n0.750807 0.500000 0.500000 O\n0.000000 0.272215 0.000000 O\n0.500000 0.238222 0.000000 O\n0.000000 0.727785 0.000000 O\n0.500000 0.761778 0.000000 O\n0.000000 0.254595 0.500000 O\n0.500000 0.249193 0.500000 O\n0.000000 0.745405 0.500000 O\n0.500000 0.750807 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Ce",
"Mg",
"O"
],
"chemical_system": "Ce-K-Mg-O",
"density": 3.6179726952754354,
"density_atomic": 0.09817531063655875,
"volume": 651.895059817285,
"volume_molar": 6.134068454637985,
"formula_full": "K1 Ce1 Mg30 O32",
"formula_reduced": "KCeMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -402.86534484,
"energy_per_atom": -6.294771013125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.88134484,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9835649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.910000Z",
"spacegroup": 123
},
{
"id": "mp-1037722",
"created_at": "2022-09-04T14:42:27.219466Z",
"structure_string": "Hf1 Mg30 Al1 O32\n1.0\n8.566849 0.000000 0.000000\n0.000000 8.566849 0.000000\n0.000000 0.000000 8.584278\nHf Mg Al 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 0.251489 0.248809 Mg\n0.000000 0.251489 0.751191 Mg\n0.000000 0.748511 0.248809 Mg\n0.000000 0.748511 0.751191 Mg\n0.500000 0.250427 0.249630 Mg\n0.500000 0.250427 0.750370 Mg\n0.500000 0.749573 0.249630 Mg\n0.500000 0.749573 0.750370 Mg\n0.251489 0.000000 0.248809 Mg\n0.251489 0.000000 0.751191 Mg\n0.250427 0.500000 0.249630 Mg\n0.250427 0.500000 0.750370 Mg\n0.748511 0.000000 0.248809 Mg\n0.748511 0.000000 0.751191 Mg\n0.749573 0.500000 0.249630 Mg\n0.749573 0.500000 0.750370 Mg\n0.250841 0.250841 0.000000 Mg\n0.254358 0.254358 0.500000 Mg\n0.250841 0.749159 0.000000 Mg\n0.254358 0.745642 0.500000 Mg\n0.749159 0.250841 0.000000 Mg\n0.745642 0.254358 0.500000 Mg\n0.749159 0.749159 0.000000 Mg\n0.745642 0.745642 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.238868 0.000000 0.000000 O\n0.258897 0.000000 0.500000 O\n0.248397 0.500000 0.000000 O\n0.250766 0.500000 0.500000 O\n0.761132 0.000000 0.000000 O\n0.741103 0.000000 0.500000 O\n0.751603 0.500000 0.000000 O\n0.749234 0.500000 0.500000 O\n0.250248 0.250248 0.249721 O\n0.250248 0.250248 0.750279 O\n0.250248 0.749752 0.249721 O\n0.250248 0.749752 0.750279 O\n0.749752 0.250248 0.249721 O\n0.749752 0.250248 0.750279 O\n0.749752 0.749752 0.249721 O\n0.749752 0.749752 0.750279 O\n0.000000 0.000000 0.219969 O\n0.000000 0.000000 0.780031 O\n0.000000 0.500000 0.246576 O\n0.000000 0.500000 0.753424 O\n0.500000 0.000000 0.246576 O\n0.500000 0.000000 0.753424 O\n0.500000 0.500000 0.249510 O\n0.500000 0.500000 0.750490 O\n0.000000 0.238868 0.000000 O\n0.000000 0.258897 0.500000 O\n0.000000 0.761132 0.000000 O\n0.000000 0.741103 0.500000 O\n0.500000 0.248397 0.000000 O\n0.500000 0.250766 0.500000 O\n0.500000 0.751603 0.000000 O\n0.500000 0.749234 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Hf-Mg-O",
"density": 3.8128723199433563,
"density_atomic": 0.1015860271461246,
"volume": 630.0079036257649,
"volume_molar": 5.9281191805419855,
"formula_full": "Hf1 Mg30 Al1 O32",
"formula_reduced": "HfMg30AlO32",
"formula_anonymous": "ABC30D32",
"energy": -409.0260928,
"energy_per_atom": -6.3910327,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.0420928,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2412499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.564000Z",
"spacegroup": 123
},
{
"id": "mp-1036764",
"created_at": "2022-09-04T14:43:43.654813Z",
"structure_string": "Mg30 Ni1 C1 O32\n1.0\n8.502873 0.000000 0.000000\n0.000000 8.502873 0.000000\n0.000000 0.000000 8.502583\nMg Ni C 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\n0.251097 0.251097 0.000000 Mg\n0.748903 0.251097 0.000000 Mg\n0.251097 0.748903 0.000000 Mg\n0.748903 0.748903 0.000000 Mg\n0.250003 0.250003 0.500000 Mg\n0.749997 0.250003 0.500000 Mg\n0.250003 0.749997 0.500000 Mg\n0.749997 0.749997 0.500000 Mg\n0.249683 0.000000 0.249676 Mg\n0.750317 0.000000 0.249676 Mg\n0.251421 0.500000 0.248580 Mg\n0.748579 0.500000 0.248580 Mg\n0.249683 0.000000 0.750324 Mg\n0.750317 0.000000 0.750324 Mg\n0.251421 0.500000 0.751420 Mg\n0.748579 0.500000 0.751420 Mg\n0.000000 0.249683 0.249676 Mg\n0.500000 0.251421 0.248580 Mg\n0.000000 0.750317 0.249676 Mg\n0.500000 0.748579 0.248580 Mg\n0.000000 0.249683 0.750324 Mg\n0.500000 0.251421 0.751420 Mg\n0.000000 0.750317 0.750324 Mg\n0.500000 0.748579 0.751420 Mg\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.251348 O\n0.500000 0.000000 0.249677 O\n0.000000 0.500000 0.249677 O\n0.500000 0.500000 0.251131 O\n0.000000 0.000000 0.748652 O\n0.500000 0.000000 0.750323 O\n0.000000 0.500000 0.750323 O\n0.500000 0.500000 0.748869 O\n0.249916 0.249916 0.249906 O\n0.750084 0.249916 0.249906 O\n0.249916 0.750084 0.249906 O\n0.750084 0.750084 0.249906 O\n0.249916 0.249916 0.750094 O\n0.750084 0.249916 0.750094 O\n0.249916 0.750084 0.750094 O\n0.750084 0.750084 0.750094 O\n0.251588 0.000000 0.000000 O\n0.748412 0.000000 0.000000 O\n0.248789 0.500000 0.000000 O\n0.751211 0.500000 0.000000 O\n0.249925 0.000000 0.500000 O\n0.750075 0.000000 0.500000 O\n0.250228 0.500000 0.500000 O\n0.749772 0.500000 0.500000 O\n0.000000 0.251588 0.000000 O\n0.500000 0.248789 0.000000 O\n0.000000 0.748412 0.000000 O\n0.500000 0.751211 0.000000 O\n0.000000 0.249925 0.500000 O\n0.500000 0.250228 0.500000 O\n0.000000 0.750075 0.500000 O\n0.500000 0.749772 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ni",
"C",
"O"
],
"chemical_system": "C-Mg-Ni-O",
"density": 3.543610771577335,
"density_atomic": 0.10411126154958973,
"volume": 614.7269665877197,
"volume_molar": 5.784331752748539,
"formula_full": "Mg30 Ni1 C1 O32",
"formula_reduced": "Mg30NiCO32",
"formula_anonymous": "ABC30D32",
"energy": -402.68305565,
"energy_per_atom": -6.29192274453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.15805565,
"band_gap": 3.1979,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.620000Z",
"spacegroup": 123
},
{
"id": "mp-1037012",
"created_at": "2022-09-04T14:43:19.097073Z",
"structure_string": "Cs1 Y1 Mg30 O32\n1.0\n8.722057 0.000000 0.000000\n0.000000 8.722057 0.000000\n0.000000 0.000000 8.704801\nCs Y Mg O\n1 1 30 32\ndirect\n0.500000 0.500000 0.000000 Cs\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252750 0.252750 0.000000 Mg\n0.747250 0.252750 0.000000 Mg\n0.252750 0.747250 0.000000 Mg\n0.747250 0.747250 0.000000 Mg\n0.251207 0.251207 0.500000 Mg\n0.748793 0.251207 0.500000 Mg\n0.251207 0.748793 0.500000 Mg\n0.748793 0.748793 0.500000 Mg\n0.257109 0.000000 0.256099 Mg\n0.742891 0.000000 0.256099 Mg\n0.246687 0.500000 0.255024 Mg\n0.753313 0.500000 0.255024 Mg\n0.257109 0.000000 0.743901 Mg\n0.742891 0.000000 0.743901 Mg\n0.246687 0.500000 0.744976 Mg\n0.753313 0.500000 0.744976 Mg\n0.000000 0.257109 0.256099 Mg\n0.500000 0.246687 0.255024 Mg\n0.000000 0.742891 0.256099 Mg\n0.500000 0.753313 0.255024 Mg\n0.000000 0.257109 0.743901 Mg\n0.500000 0.246687 0.744976 Mg\n0.000000 0.742891 0.743901 Mg\n0.500000 0.753313 0.744976 Mg\n0.000000 0.000000 0.259011 O\n0.500000 0.000000 0.258294 O\n0.000000 0.500000 0.258294 O\n0.500000 0.500000 0.285025 O\n0.000000 0.000000 0.740989 O\n0.500000 0.000000 0.741706 O\n0.000000 0.500000 0.741706 O\n0.500000 0.500000 0.714975 O\n0.249665 0.249665 0.248977 O\n0.750335 0.249665 0.248977 O\n0.249665 0.750335 0.248977 O\n0.750335 0.750335 0.248977 O\n0.249665 0.249665 0.751023 O\n0.750335 0.249665 0.751023 O\n0.249665 0.750335 0.751023 O\n0.750335 0.750335 0.751023 O\n0.253768 0.000000 0.000000 O\n0.746232 0.000000 0.000000 O\n0.215591 0.500000 0.000000 O\n0.784409 0.500000 0.000000 O\n0.249000 0.000000 0.500000 O\n0.751000 0.000000 0.500000 O\n0.242675 0.500000 0.500000 O\n0.757325 0.500000 0.500000 O\n0.000000 0.253768 0.000000 O\n0.500000 0.215591 0.000000 O\n0.000000 0.746232 0.000000 O\n0.500000 0.784409 0.000000 O\n0.000000 0.249000 0.500000 O\n0.500000 0.242675 0.500000 O\n0.000000 0.751000 0.500000 O\n0.500000 0.757325 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cs",
"Y",
"Mg",
"O"
],
"chemical_system": "Cs-Mg-O-Y",
"density": 3.668424183855233,
"density_atomic": 0.09664586684711926,
"volume": 662.2114539180385,
"volume_molar": 6.23114154434169,
"formula_full": "Cs1 Y1 Mg30 O32",
"formula_reduced": "CsYMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -400.0282831,
"energy_per_atom": -6.2504419234375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.0442831,
"band_gap": 2.9483000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013543,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.731000Z",
"spacegroup": 123
},
{
"id": "mp-1037305",
"created_at": "2022-09-04T14:43:38.394767Z",
"structure_string": "Mg30 Fe1 Ni1 O32\n1.0\n8.528577 0.000000 0.000000\n0.000000 8.528577 0.000000\n0.000000 0.000000 8.506301\nMg Fe Ni 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\n0.250305 0.250305 0.000000 Mg\n0.749695 0.250305 0.000000 Mg\n0.250305 0.749695 0.000000 Mg\n0.749695 0.749695 0.000000 Mg\n0.250116 0.250116 0.500000 Mg\n0.749884 0.250116 0.500000 Mg\n0.250116 0.749884 0.500000 Mg\n0.749884 0.749884 0.500000 Mg\n0.251356 0.000000 0.250069 Mg\n0.748644 0.000000 0.250069 Mg\n0.250580 0.500000 0.249190 Mg\n0.749420 0.500000 0.249190 Mg\n0.251356 0.000000 0.749931 Mg\n0.748644 0.000000 0.749931 Mg\n0.250580 0.500000 0.750810 Mg\n0.749420 0.500000 0.750810 Mg\n0.000000 0.251356 0.250069 Mg\n0.500000 0.250580 0.249190 Mg\n0.000000 0.748644 0.250069 Mg\n0.500000 0.749420 0.249190 Mg\n0.000000 0.251356 0.749931 Mg\n0.500000 0.250580 0.750810 Mg\n0.000000 0.748644 0.749931 Mg\n0.500000 0.749420 0.750810 Mg\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.250509 O\n0.500000 0.000000 0.250844 O\n0.000000 0.500000 0.250844 O\n0.500000 0.500000 0.250969 O\n0.000000 0.000000 0.749491 O\n0.500000 0.000000 0.749156 O\n0.000000 0.500000 0.749156 O\n0.500000 0.500000 0.749031 O\n0.249820 0.249820 0.249860 O\n0.750180 0.249820 0.249860 O\n0.249820 0.750180 0.249860 O\n0.750180 0.750180 0.249860 O\n0.249820 0.249820 0.750140 O\n0.750180 0.249820 0.750140 O\n0.249820 0.750180 0.750140 O\n0.750180 0.750180 0.750140 O\n0.256028 0.000000 0.000000 O\n0.743972 0.000000 0.000000 O\n0.250129 0.500000 0.000000 O\n0.749871 0.500000 0.000000 O\n0.249843 0.000000 0.500000 O\n0.750157 0.000000 0.500000 O\n0.250125 0.500000 0.500000 O\n0.749875 0.500000 0.500000 O\n0.000000 0.256028 0.000000 O\n0.500000 0.250129 0.000000 O\n0.000000 0.743972 0.000000 O\n0.500000 0.749871 0.000000 O\n0.000000 0.249843 0.500000 O\n0.500000 0.250125 0.500000 O\n0.000000 0.750157 0.500000 O\n0.500000 0.749875 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Mg-Ni-O",
"density": 3.6383873300965295,
"density_atomic": 0.10343942028955767,
"volume": 618.7196314600853,
"volume_molar": 5.8219011119186845,
"formula_full": "Mg30 Fe1 Ni1 O32",
"formula_reduced": "Mg30FeNiO32",
"formula_anonymous": "ABC30D32",
"energy": -409.20578477,
"energy_per_atom": -6.39384038703125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.42478477,
"band_gap": 3.349899999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.999872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.286000Z",
"spacegroup": 123
},
{
"id": "mp-1037960",
"created_at": "2022-09-04T14:42:08.816843Z",
"structure_string": "Ca1 Mg30 Cr1 O32\n1.0\n8.552187 0.000000 0.000000\n0.000000 8.552187 0.000000\n0.000000 0.000000 8.617461\nCa Mg Cr 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\n0.252105 0.252105 0.000000 Mg\n0.252105 0.747895 0.000000 Mg\n0.747895 0.252105 0.000000 Mg\n0.747895 0.747895 0.000000 Mg\n0.250428 0.250428 0.500000 Mg\n0.250428 0.749572 0.500000 Mg\n0.749572 0.250428 0.500000 Mg\n0.749572 0.749572 0.500000 Mg\n0.000000 0.253040 0.253356 Mg\n0.000000 0.746960 0.253356 Mg\n0.500000 0.250825 0.252287 Mg\n0.500000 0.749175 0.252287 Mg\n0.000000 0.253040 0.746644 Mg\n0.000000 0.746960 0.746644 Mg\n0.500000 0.250825 0.747713 Mg\n0.500000 0.749175 0.747713 Mg\n0.253040 0.000000 0.253356 Mg\n0.250825 0.500000 0.252287 Mg\n0.746960 0.000000 0.253356 Mg\n0.749175 0.500000 0.252287 Mg\n0.253040 0.000000 0.746644 Mg\n0.250825 0.500000 0.747713 Mg\n0.746960 0.000000 0.746644 Mg\n0.749175 0.500000 0.747713 Mg\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.262044 O\n0.000000 0.500000 0.251679 O\n0.500000 0.000000 0.251679 O\n0.500000 0.500000 0.265352 O\n0.000000 0.000000 0.737956 O\n0.000000 0.500000 0.748321 O\n0.500000 0.000000 0.748321 O\n0.500000 0.500000 0.734648 O\n0.249971 0.249971 0.249274 O\n0.249971 0.750029 0.249274 O\n0.750029 0.249971 0.249274 O\n0.750029 0.750029 0.249274 O\n0.249971 0.249971 0.750726 O\n0.249971 0.750029 0.750726 O\n0.750029 0.249971 0.750726 O\n0.750029 0.750029 0.750726 O\n0.000000 0.262461 0.000000 O\n0.000000 0.737539 0.000000 O\n0.500000 0.251179 0.000000 O\n0.500000 0.748821 0.000000 O\n0.000000 0.251754 0.500000 O\n0.000000 0.748246 0.500000 O\n0.500000 0.247846 0.500000 O\n0.500000 0.752154 0.500000 O\n0.262461 0.000000 0.000000 O\n0.251179 0.500000 0.000000 O\n0.737539 0.000000 0.000000 O\n0.748821 0.500000 0.000000 O\n0.251754 0.000000 0.500000 O\n0.247846 0.500000 0.500000 O\n0.748246 0.000000 0.500000 O\n0.752154 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mg-O",
"density": 3.5124673428607927,
"density_atomic": 0.10154213029812058,
"volume": 630.2802571907886,
"volume_molar": 5.930681917268642,
"formula_full": "Ca1 Mg30 Cr1 O32",
"formula_reduced": "CaMg30CrO32",
"formula_anonymous": "ABC30D32",
"energy": -410.25903801,
"energy_per_atom": -6.41029746890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.27603801,
"band_gap": 1.711799999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0052242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.938000Z",
"spacegroup": 123
}
]
}