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=-elements&page=1768",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=1766",
"results": [
{
"id": "mp-1033482",
"created_at": "2022-09-04T14:41:06.283278Z",
"structure_string": "Sr1 Mg6 Bi1 O8\n1.0\n9.254166 -0.000000 0.000000\n-0.000000 4.678193 0.000000\n0.000000 0.000000 4.678193\nSr Mg Bi O\n1 6 1 8\ndirect\n0.000000 -0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.245483 0.000000 0.500000 Mg\n0.754517 -0.000000 0.500000 Mg\n0.245483 0.500000 -0.000000 Mg\n0.754517 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Bi\n0.251677 0.000000 -0.000000 O\n0.748323 -0.000000 0.000000 O\n0.252203 0.500000 0.500000 O\n0.747797 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Sr",
"density": 4.676861944822018,
"density_atomic": 0.07899987926639668,
"volume": 202.53195509383198,
"volume_molar": 7.622974637331596,
"formula_full": "Sr1 Mg6 Bi1 O8",
"formula_reduced": "SrMg6BiO8",
"formula_anonymous": "ABC6D8",
"energy": -93.3151139,
"energy_per_atom": -5.83219461875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.8191139,
"band_gap": 2.0546,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.591000Z",
"spacegroup": 123
},
{
"id": "mp-1033410",
"created_at": "2022-09-04T14:39:50.059996Z",
"structure_string": "Sr1 Mg6 Bi1 O8\n1.0\n9.596643 -0.000000 -0.000000\n0.000000 4.600418 0.000000\n0.000000 -0.000000 4.600418\nSr Mg Bi O\n1 6 1 8\ndirect\n-0.000000 -0.000000 0.000000 Sr\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.287489 0.000000 0.500000 Mg\n0.712511 -0.000000 0.500000 Mg\n0.287489 0.500000 0.000000 Mg\n0.712511 0.500000 -0.000000 Mg\n-0.000000 0.500000 0.500000 Bi\n0.279267 0.000000 0.000000 O\n0.720733 -0.000000 -0.000000 O\n0.289593 0.500000 0.500000 O\n0.710407 0.500000 0.500000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Sr",
"density": 4.6637383602757145,
"density_atomic": 0.07877820036996311,
"volume": 203.1018724070847,
"volume_molar": 7.644425401593901,
"formula_full": "Sr1 Mg6 Bi1 O8",
"formula_reduced": "SrMg6BiO8",
"formula_anonymous": "ABC6D8",
"energy": -94.58668315,
"energy_per_atom": -5.911667696875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.09068315,
"band_gap": 0.2957000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.73e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.368000Z",
"spacegroup": 123
},
{
"id": "mp-1034358",
"created_at": "2022-09-04T14:39:24.521476Z",
"structure_string": "Sr1 Mg14 Bi1 O16\n1.0\n8.829079 0.000000 0.000000\n0.000000 8.829079 0.000000\n0.000000 0.000000 4.547535\nSr Mg Bi O\n1 14 1 16\ndirect\n-0.000000 -0.000000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.257842 0.500000 Mg\n-0.000000 0.742158 0.500000 Mg\n0.500000 0.238556 0.500000 Mg\n0.500000 0.761444 0.500000 Mg\n0.257842 -0.000000 0.500000 Mg\n0.238556 0.500000 0.500000 Mg\n0.742158 -0.000000 0.500000 Mg\n0.761444 0.500000 0.500000 Mg\n0.247988 0.247988 -0.000000 Mg\n0.247988 0.752012 -0.000000 Mg\n0.752012 0.247988 0.000000 Mg\n0.752012 0.752012 -0.000000 Mg\n0.500000 0.500000 -0.000000 Bi\n0.269256 -0.000000 -0.000000 O\n0.232896 0.500000 -0.000000 O\n0.730744 -0.000000 0.000000 O\n0.767104 0.500000 -0.000000 O\n0.250803 0.250803 0.500000 O\n0.250803 0.749197 0.500000 O\n0.749197 0.250803 0.500000 O\n0.749197 0.749197 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.269256 0.000000 O\n-0.000000 0.730744 -0.000000 O\n0.500000 0.232896 -0.000000 O\n0.500000 0.767104 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Sr",
"density": 4.182404159564087,
"density_atomic": 0.0902699334912982,
"volume": 354.4923404987855,
"volume_molar": 6.6712586650797965,
"formula_full": "Sr1 Mg14 Bi1 O16",
"formula_reduced": "SrMg14BiO16",
"formula_anonymous": "ABC14D16",
"energy": -194.15916273,
"energy_per_atom": -6.0674738353125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.16716273,
"band_gap": 0.8987999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2933031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.299000Z",
"spacegroup": 123
},
{
"id": "mp-1020634",
"created_at": "2022-09-04T14:45:17.529497Z",
"structure_string": "Sr4 Mg4 B8 O20\n1.0\n5.376489 0.000000 0.000000\n0.000000 6.607423 0.000000\n0.000000 2.654364 11.846141\nSr Mg B O\n4 4 8 20\ndirect\n0.609581 0.816466 0.689869 Sr\n0.109581 0.183534 0.810131 Sr\n0.390419 0.183534 0.310131 Sr\n0.890419 0.816466 0.189869 Sr\n0.585491 0.346660 0.605833 Mg\n0.085491 0.653340 0.894167 Mg\n0.414509 0.653340 0.394167 Mg\n0.914509 0.346660 0.105833 Mg\n0.633306 0.355666 0.882955 B\n0.133306 0.644334 0.617045 B\n0.366694 0.644334 0.117045 B\n0.866694 0.355666 0.382955 B\n0.090675 0.183905 0.567722 B\n0.590675 0.816095 0.932278 B\n0.909325 0.816095 0.432278 B\n0.409325 0.183905 0.067722 B\n0.350561 0.601678 0.566606 O\n0.850561 0.398322 0.933394 O\n0.649439 0.398322 0.433394 O\n0.149439 0.601678 0.066606 O\n0.602647 0.376928 0.770154 O\n0.102647 0.623072 0.729846 O\n0.397353 0.623072 0.229846 O\n0.897353 0.376928 0.270154 O\n0.878493 0.152927 0.630953 O\n0.378493 0.847073 0.869047 O\n0.121507 0.847073 0.369047 O\n0.621507 0.152927 0.130953 O\n0.918803 0.717344 0.549060 O\n0.418803 0.282656 0.950940 O\n0.081197 0.282656 0.450940 O\n0.581197 0.717344 0.049060 O\n0.318931 0.129783 0.615407 O\n0.818931 0.870217 0.884593 O\n0.681069 0.870217 0.384593 O\n0.181069 0.129783 0.115407 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O-Sr",
"density": 3.3704562355507806,
"density_atomic": 0.08554501973658245,
"volume": 420.8310444121035,
"volume_molar": 7.039732737854164,
"formula_full": "Sr4 Mg4 B8 O20",
"formula_reduced": "SrMgB2O5",
"formula_anonymous": "ABC2D5",
"energy": -277.94358891,
"energy_per_atom": -7.720655247500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.20358891,
"band_gap": 4.6961,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024078,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.868000Z",
"spacegroup": 14
},
{
"id": "mp-13541",
"created_at": "2022-09-04T14:41:10.544182Z",
"structure_string": "Sr2 Mg1 B2 O6\n1.0\n2.596938 4.565140 0.000000\n-2.596938 4.565140 0.000000\n0.000000 2.980288 5.435051\nSr Mg B O\n2 1 2 6\ndirect\n0.709319 0.709319 0.814737 Sr\n0.290681 0.290681 0.185263 Sr\n0.500000 0.500000 0.500000 Mg\n0.937648 0.937648 0.264480 B\n0.062352 0.062352 0.735520 B\n0.768698 0.768698 0.338713 O\n0.206589 0.744562 0.768281 O\n0.255438 0.793411 0.231719 O\n0.793411 0.255438 0.231719 O\n0.744562 0.206589 0.768281 O\n0.231302 0.231302 0.661287 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O-Sr",
"density": 4.086795072172321,
"density_atomic": 0.08535783356289318,
"volume": 128.86925008347362,
"volume_molar": 7.05517057853018,
"formula_full": "Sr2 Mg1 B2 O6",
"formula_reduced": "Sr2Mg(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -83.09549283,
"energy_per_atom": -7.554135711818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.97349283,
"band_gap": 4.3899,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003757,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.097000Z",
"spacegroup": 12
},
{
"id": "mp-1033028",
"created_at": "2022-09-04T14:46:21.496392Z",
"structure_string": "Sr1 Mg6 Al1 O8\n1.0\n8.580253 0.000000 0.000000\n-0.000000 4.579694 0.000000\n0.000000 0.000000 4.579694\nSr Mg Al O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Sr\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.240803 -0.000000 0.500000 Mg\n0.759197 0.000000 0.500000 Mg\n0.240803 0.500000 -0.000000 Mg\n0.759197 0.500000 0.000000 Mg\n-0.000000 0.000000 0.000000 Al\n0.214113 0.000000 0.000000 O\n0.785887 -0.000000 -0.000000 O\n0.250369 0.500000 0.500000 O\n0.749631 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O-Sr",
"density": 3.5841419394952174,
"density_atomic": 0.08890925418250757,
"volume": 179.95876972667168,
"volume_molar": 6.773356514315272,
"formula_full": "Sr1 Mg6 Al1 O8",
"formula_reduced": "SrMg6AlO8",
"formula_anonymous": "ABC6D8",
"energy": -98.51882436,
"energy_per_atom": -6.1574265225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.02282436,
"band_gap": 1.3788999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.241000Z",
"spacegroup": 123
},
{
"id": "mp-1036505",
"created_at": "2022-09-04T14:47:30.325777Z",
"structure_string": "Sr1 Mg14 Al1 O16\n1.0\n4.439456 0.000000 0.000000\n0.000000 8.611306 0.000000\n0.000000 0.000000 8.719407\nSr Mg Al O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.757961 0.000000 Mg\n0.500000 0.242039 0.000000 Mg\n0.500000 0.751094 0.500000 Mg\n0.500000 0.248906 0.500000 Mg\n0.500000 0.000000 0.748431 Mg\n0.500000 0.500000 0.739247 Mg\n0.500000 0.000000 0.251569 Mg\n0.500000 0.500000 0.260753 Mg\n0.000000 0.753726 0.741657 Mg\n0.000000 0.246274 0.741657 Mg\n0.000000 0.753726 0.258343 Mg\n0.000000 0.246274 0.258343 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.764904 O\n0.000000 0.500000 0.728931 O\n0.000000 0.000000 0.235096 O\n0.000000 0.500000 0.271069 O\n0.500000 0.750222 0.750551 O\n0.500000 0.249778 0.750551 O\n0.500000 0.750222 0.249449 O\n0.500000 0.249778 0.249449 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.783541 0.000000 O\n0.000000 0.216459 0.000000 O\n0.000000 0.757381 0.500000 O\n0.000000 0.242619 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O-Sr",
"density": 3.5411851238586762,
"density_atomic": 0.0959984565102538,
"volume": 333.33869275889884,
"volume_molar": 6.273164151714004,
"formula_full": "Sr1 Mg14 Al1 O16",
"formula_reduced": "SrMg14AlO16",
"formula_anonymous": "ABC14D16",
"energy": -199.95925996,
"energy_per_atom": -6.24872687375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.96725996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.633000Z",
"spacegroup": 47
},
{
"id": "mp-1036522",
"created_at": "2022-09-04T14:40:42.082181Z",
"structure_string": "Sr1 Mg14 Al1 O16\n1.0\n8.666510 0.000000 0.000000\n0.000000 8.666510 0.000000\n0.000000 0.000000 4.441379\nSr Mg Al O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.248525 0.000000 0.500000 Mg\n0.751475 0.000000 0.500000 Mg\n0.241503 0.500000 0.500000 Mg\n0.758497 0.500000 0.500000 Mg\n0.000000 0.248525 0.500000 Mg\n0.500000 0.241503 0.500000 Mg\n0.000000 0.751475 0.500000 Mg\n0.500000 0.758497 0.500000 Mg\n0.245306 0.245306 0.000000 Mg\n0.754694 0.245306 0.000000 Mg\n0.245306 0.754694 0.000000 Mg\n0.754694 0.754694 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.226488 0.000000 O\n0.500000 0.226372 0.000000 O\n0.000000 0.773512 0.000000 O\n0.500000 0.773628 0.000000 O\n0.249654 0.249654 0.500000 O\n0.750346 0.249654 0.500000 O\n0.249654 0.750346 0.500000 O\n0.750346 0.750346 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.226488 0.000000 0.000000 O\n0.773512 0.000000 0.000000 O\n0.226372 0.500000 0.000000 O\n0.773628 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O-Sr",
"density": 3.538572021437368,
"density_atomic": 0.09592761757064042,
"volume": 333.584850853149,
"volume_molar": 6.277796647628968,
"formula_full": "Sr1 Mg14 Al1 O16",
"formula_reduced": "SrMg14AlO16",
"formula_anonymous": "ABC14D16",
"energy": -199.66809917,
"energy_per_atom": -6.2396280990625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.67609917,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.619000Z",
"spacegroup": 123
},
{
"id": "mp-1037957",
"created_at": "2022-09-04T14:41:27.928992Z",
"structure_string": "Sr1 Mg30 Al1 O32\n1.0\n8.616651 0.000000 0.000000\n0.000000 8.616651 0.000000\n0.000000 0.000000 8.625552\nSr Mg Al 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\n0.245482 0.245482 0.000000 Mg\n0.245482 0.754518 0.000000 Mg\n0.754518 0.245482 0.000000 Mg\n0.754518 0.754518 0.000000 Mg\n0.249935 0.249935 0.500000 Mg\n0.249935 0.750065 0.500000 Mg\n0.750065 0.249935 0.500000 Mg\n0.750065 0.750065 0.500000 Mg\n0.000000 0.250103 0.251433 Mg\n0.000000 0.749897 0.251433 Mg\n0.500000 0.245353 0.255923 Mg\n0.500000 0.754647 0.255923 Mg\n0.000000 0.250103 0.748567 Mg\n0.000000 0.749897 0.748567 Mg\n0.500000 0.245353 0.744077 Mg\n0.500000 0.754647 0.744077 Mg\n0.250103 0.000000 0.251433 Mg\n0.245353 0.500000 0.255923 Mg\n0.749897 0.000000 0.251433 Mg\n0.754647 0.500000 0.255923 Mg\n0.250103 0.000000 0.748567 Mg\n0.245353 0.500000 0.744077 Mg\n0.749897 0.000000 0.748567 Mg\n0.754647 0.500000 0.744077 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.235206 O\n0.000000 0.500000 0.251502 O\n0.500000 0.000000 0.251502 O\n0.500000 0.500000 0.269822 O\n0.000000 0.000000 0.764794 O\n0.000000 0.500000 0.748498 O\n0.500000 0.000000 0.748498 O\n0.500000 0.500000 0.730178 O\n0.249824 0.249824 0.249222 O\n0.249824 0.750176 0.249222 O\n0.750176 0.249824 0.249222 O\n0.750176 0.750176 0.249222 O\n0.249824 0.249824 0.750778 O\n0.249824 0.750176 0.750778 O\n0.750176 0.249824 0.750778 O\n0.750176 0.750176 0.750778 O\n0.000000 0.230619 0.000000 O\n0.000000 0.769381 0.000000 O\n0.500000 0.228410 0.000000 O\n0.500000 0.771590 0.000000 O\n0.000000 0.246416 0.500000 O\n0.000000 0.753584 0.500000 O\n0.500000 0.245600 0.500000 O\n0.500000 0.754400 0.500000 O\n0.230619 0.000000 0.000000 O\n0.228410 0.500000 0.000000 O\n0.769381 0.000000 0.000000 O\n0.771590 0.500000 0.000000 O\n0.246416 0.000000 0.500000 O\n0.245600 0.500000 0.500000 O\n0.753584 0.000000 0.500000 O\n0.754400 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O-Sr",
"density": 3.515273733667124,
"density_atomic": 0.09993464409413129,
"volume": 640.4185513455832,
"volume_molar": 6.026079158622484,
"formula_full": "Sr1 Mg30 Al1 O32",
"formula_reduced": "SrMg30AlO32",
"formula_anonymous": "ABC30D32",
"energy": -402.67456215,
"energy_per_atom": -6.29179003359375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.69056215,
"band_gap": 0.3569999999999993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0064879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.930000Z",
"spacegroup": 123
},
{
"id": "mp-1033056",
"created_at": "2022-09-04T14:47:44.280815Z",
"structure_string": "Sr1 Mg6 Al1 O8\n1.0\n8.756725 0.000000 0.000000\n-0.000000 4.527018 0.000000\n0.000000 0.000000 4.527018\nSr Mg Al O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.262191 0.000000 0.500000 Mg\n0.737809 0.000000 0.500000 Mg\n0.262191 0.500000 -0.000000 Mg\n0.737809 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.246464 -0.000000 -0.000000 O\n0.753536 0.000000 0.000000 O\n0.273366 0.500000 0.500000 O\n0.726634 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O-Sr",
"density": 3.5941157697190333,
"density_atomic": 0.0891566678791502,
"volume": 179.45937618134886,
"volume_molar": 6.754560150411713,
"formula_full": "Sr1 Mg6 Al1 O8",
"formula_reduced": "SrMg6AlO8",
"formula_anonymous": "ABC6D8",
"energy": -97.97531665,
"energy_per_atom": -6.123457290625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.47931665,
"band_gap": 0.3984000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.831000Z",
"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-555068",
"created_at": "2022-09-04T14:40:40.059765Z",
"structure_string": "Sr18 Lu2 V14 O56\n1.0\n13.773627 -5.682492 0.000000\n13.773627 5.682492 0.000000\n11.429240 0.000000 9.559079\nSr Lu V O\n18 2 14 56\ndirect\n0.546478 0.529679 0.948597 Sr\n0.064869 0.646784 0.092650 Sr\n0.146784 0.564869 0.592650 Sr\n0.846500 0.433034 0.422540 Sr\n0.433034 0.422540 0.846500 Sr\n0.646784 0.092650 0.064869 Sr\n0.592650 0.146784 0.564869 Sr\n0.046478 0.448597 0.029679 Sr\n0.922540 0.933034 0.346500 Sr\n0.933034 0.346500 0.922540 Sr\n0.529679 0.948597 0.546478 Sr\n0.948597 0.546478 0.529679 Sr\n0.346500 0.922540 0.933034 Sr\n0.448597 0.029679 0.046478 Sr\n0.029679 0.046478 0.448597 Sr\n0.092650 0.064869 0.646784 Sr\n0.422540 0.846500 0.433034 Sr\n0.564869 0.592650 0.146784 Sr\n0.500096 0.500096 0.500096 Lu\n0.000096 0.000096 0.000096 Lu\n0.691344 0.723785 0.179434 V\n0.679434 0.223785 0.191344 V\n0.223785 0.191344 0.679434 V\n0.312296 0.280011 0.812808 V\n0.191344 0.679434 0.223785 V\n0.312808 0.780011 0.812296 V\n0.723785 0.179434 0.691344 V\n0.229025 0.229025 0.229025 V\n0.780011 0.812296 0.312808 V\n0.812296 0.312808 0.780011 V\n0.729025 0.729025 0.729025 V\n0.812808 0.312296 0.280011 V\n0.179434 0.691344 0.723785 V\n0.280011 0.812808 0.312296 V\n0.685793 0.685793 0.685793 O\n0.624489 0.142647 0.371266 O\n0.621876 0.363915 0.619506 O\n0.595597 0.236717 0.141673 O\n0.323505 0.313115 0.893558 O\n0.642647 0.124489 0.871266 O\n0.606156 0.892372 0.164964 O\n0.869924 0.889084 0.128974 O\n0.121876 0.119506 0.863915 O\n0.844427 0.636683 0.364781 O\n0.119506 0.863915 0.121876 O\n0.896689 0.601083 0.724431 O\n0.364781 0.844427 0.636683 O\n0.124489 0.871266 0.642647 O\n0.406901 0.101402 0.856621 O\n0.393558 0.813115 0.823505 O\n0.863915 0.121876 0.119506 O\n0.128974 0.869924 0.889084 O\n0.396689 0.224431 0.101083 O\n0.906901 0.356621 0.601402 O\n0.892372 0.164964 0.606156 O\n0.724431 0.896689 0.601083 O\n0.893558 0.323505 0.313115 O\n0.823505 0.393558 0.813115 O\n0.101402 0.856621 0.406901 O\n0.636683 0.364781 0.844427 O\n0.185793 0.185793 0.185793 O\n0.813115 0.823505 0.393558 O\n0.856621 0.406901 0.101402 O\n0.371266 0.624489 0.142647 O\n0.344427 0.864781 0.136683 O\n0.389084 0.369924 0.628974 O\n0.864781 0.136683 0.344427 O\n0.313115 0.893558 0.323505 O\n0.224431 0.101083 0.396689 O\n0.106156 0.664964 0.392372 O\n0.095597 0.641673 0.736717 O\n0.142647 0.371266 0.624489 O\n0.356621 0.601402 0.906901 O\n0.736717 0.095597 0.641673 O\n0.369924 0.628974 0.389084 O\n0.101083 0.396689 0.224431 O\n0.871266 0.642647 0.124489 O\n0.136683 0.344427 0.864781 O\n0.601402 0.906901 0.356621 O\n0.392372 0.106156 0.664964 O\n0.628974 0.389084 0.369924 O\n0.236717 0.141673 0.595597 O\n0.664964 0.392372 0.106156 O\n0.889084 0.128974 0.869924 O\n0.619506 0.621876 0.363915 O\n0.141673 0.595597 0.236717 O\n0.641673 0.736717 0.095597 O\n0.363915 0.619506 0.621876 O\n0.164964 0.606156 0.892372 O\n0.601083 0.724431 0.896689 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Sr",
"Lu",
"V",
"O"
],
"chemical_system": "Lu-O-Sr-V",
"density": 3.924260278879825,
"density_atomic": 0.060146354849564924,
"volume": 1496.3500319363247,
"volume_molar": 10.012478353945601,
"formula_full": "Sr18 Lu2 V14 O56",
"formula_reduced": "Sr9LuV7O28",
"formula_anonymous": "AB7C9D28",
"energy": -720.6248694300001,
"energy_per_atom": -8.006942993666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -658.35286943,
"band_gap": 3.7118,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013028,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.806000Z",
"spacegroup": 161
}
]
}