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_full&page=11520",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_full&page=11518",
"results": [
{
"id": "mp-1028213",
"created_at": "2022-09-04T14:47:45.368458Z",
"structure_string": "Y1 Mg14 Al1\n1.0\n6.459542 0.068183 0.000000\n-3.170723 5.491852 0.000000\n0.000000 0.000000 10.358470\nY Mg Al\n1 14 1\ndirect\n0.160689 0.830344 0.125000 Y\n0.164447 0.332223 0.625000 Mg\n0.166438 0.833218 0.625000 Mg\n0.660549 0.335238 0.125000 Mg\n0.666457 0.331648 0.625000 Mg\n0.660549 0.825309 0.125000 Mg\n0.666457 0.834808 0.625000 Mg\n0.334344 0.169853 0.376921 Mg\n0.334344 0.169853 0.873079 Mg\n0.334344 0.664493 0.376921 Mg\n0.334344 0.664493 0.873079 Mg\n0.837208 0.168604 0.367920 Mg\n0.837208 0.168604 0.882080 Mg\n0.831382 0.665692 0.380494 Mg\n0.831382 0.665692 0.869506 Mg\n0.179858 0.339929 0.125000 Al\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Al"
],
"chemical_system": "Al-Mg-Y",
"density": 2.0488445988780875,
"density_atomic": 0.0432778015042275,
"volume": 369.7045469936146,
"volume_molar": 13.915080135047386,
"formula_full": "Y1 Mg14 Al1",
"formula_reduced": "YMg14Al",
"formula_anonymous": "ABC14",
"energy": -32.90481081,
"energy_per_atom": -2.056550675625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.90481081,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.46e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.992000Z",
"spacegroup": 38
},
{
"id": "mp-1028198",
"created_at": "2022-09-04T14:41:34.499292Z",
"structure_string": "Y1 Mg14 Al1\n1.0\n6.431885 -0.000000 -0.000000\n-3.215943 5.570175 0.000000\n-0.000000 -0.000000 10.341334\nY Mg Al\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Y\n0.163706 0.831853 0.125000 Mg\n0.175630 0.837815 0.625000 Mg\n0.668147 0.336294 0.125000 Mg\n0.662185 0.324370 0.625000 Mg\n0.668147 0.831853 0.125000 Mg\n0.662185 0.837815 0.625000 Mg\n0.332218 0.167782 0.368531 Mg\n0.332218 0.167782 0.881469 Mg\n0.332218 0.664437 0.368531 Mg\n0.332218 0.664437 0.881469 Mg\n0.835563 0.167782 0.368531 Mg\n0.835563 0.167782 0.881469 Mg\n0.833333 0.666667 0.381233 Mg\n0.833333 0.666667 0.868767 Mg\n0.166667 0.333333 0.125000 Al\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Al"
],
"chemical_system": "Al-Mg-Y",
"density": 2.044467144591921,
"density_atomic": 0.04318533641546758,
"volume": 370.4961296600973,
"volume_molar": 13.944874024051982,
"formula_full": "Y1 Mg14 Al1",
"formula_reduced": "YMg14Al",
"formula_anonymous": "ABC14",
"energy": -32.61877008,
"energy_per_atom": -2.03867313,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.61877008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.790000Z",
"spacegroup": 187
},
{
"id": "mp-1036690",
"created_at": "2022-09-04T14:43:23.067378Z",
"structure_string": "Y1 Mg14 Al1 O16\n1.0\n4.395558 0.000000 0.000000\n0.000000 8.648150 0.000000\n0.000000 0.000000 8.698071\nY Mg Al O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 Y\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.758466 0.000000 Mg\n0.500000 0.241534 0.000000 Mg\n0.500000 0.751388 0.500000 Mg\n0.500000 0.248612 0.500000 Mg\n0.500000 0.000000 0.746639 Mg\n0.500000 0.500000 0.738845 Mg\n0.500000 0.000000 0.253361 Mg\n0.500000 0.500000 0.261155 Mg\n0.000000 0.755542 0.742180 Mg\n0.000000 0.244458 0.742180 Mg\n0.000000 0.755542 0.257820 Mg\n0.000000 0.244458 0.257820 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.756162 O\n0.000000 0.500000 0.739885 O\n0.000000 0.000000 0.243838 O\n0.000000 0.500000 0.260115 O\n0.500000 0.749497 0.748760 O\n0.500000 0.250503 0.748760 O\n0.500000 0.749497 0.251240 O\n0.500000 0.250503 0.251240 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 0.776277 0.000000 O\n0.000000 0.223723 0.000000 O\n0.000000 0.752326 0.500000 O\n0.000000 0.247674 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O-Y",
"density": 3.576506761099493,
"density_atomic": 0.09678093225775014,
"volume": 330.64364284874375,
"volume_molar": 6.222445495732195,
"formula_full": "Y1 Mg14 Al1 O16",
"formula_reduced": "YMg14AlO16",
"formula_anonymous": "ABC14D16",
"energy": -204.28343746,
"energy_per_atom": -6.383857420625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.29143746,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.610266,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.944000Z",
"spacegroup": 47
},
{
"id": "mp-1036621",
"created_at": "2022-09-04T14:42:15.703010Z",
"structure_string": "Y1 Mg14 Al1 O16\n1.0\n8.716031 0.000000 0.000000\n0.000000 8.716031 0.000000\n0.000000 0.000000 4.379854\nY Mg Al O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.249512 0.000000 0.500000 Mg\n0.750488 0.000000 0.500000 Mg\n0.238486 0.500000 0.500000 Mg\n0.761514 0.500000 0.500000 Mg\n0.000000 0.249512 0.500000 Mg\n0.500000 0.238486 0.500000 Mg\n0.000000 0.750488 0.500000 Mg\n0.500000 0.761514 0.500000 Mg\n0.243898 0.243898 0.000000 Mg\n0.756102 0.243898 0.000000 Mg\n0.243898 0.756102 0.000000 Mg\n0.756102 0.756102 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.249627 0.000000 O\n0.500000 0.239602 0.000000 O\n0.000000 0.750373 0.000000 O\n0.500000 0.760398 0.000000 O\n0.251584 0.251584 0.500000 O\n0.748416 0.251584 0.500000 O\n0.251584 0.748416 0.500000 O\n0.748416 0.748416 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\n0.249627 0.000000 0.000000 O\n0.750373 0.000000 0.000000 O\n0.239602 0.500000 0.000000 O\n0.760398 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O-Y",
"density": 3.5540379532271222,
"density_atomic": 0.0961729221747663,
"volume": 332.7339886984957,
"volume_molar": 6.261784111183094,
"formula_full": "Y1 Mg14 Al1 O16",
"formula_reduced": "YMg14AlO16",
"formula_anonymous": "ABC14D16",
"energy": -204.17274709,
"energy_per_atom": -6.3803983465625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.18074709,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.728000Z",
"spacegroup": 123
},
{
"id": "mp-1027987",
"created_at": "2022-09-04T14:48:05.807070Z",
"structure_string": "Y1 Mg14 B1\n1.0\n6.560981 0.321736 0.000000\n-3.001859 5.199371 0.000000\n0.000000 0.000000 10.228374\nY Mg B\n1 14 1\ndirect\n0.112404 0.306201 0.125000 Y\n0.159909 0.329954 0.625000 Mg\n0.146592 0.823296 0.625000 Mg\n0.587947 0.278525 0.125000 Mg\n0.660118 0.334569 0.625000 Mg\n0.587947 0.809420 0.125000 Mg\n0.660118 0.825548 0.625000 Mg\n0.343511 0.172389 0.377945 Mg\n0.343511 0.172389 0.872055 Mg\n0.343511 0.671123 0.377945 Mg\n0.343511 0.671123 0.872055 Mg\n0.827781 0.163891 0.384059 Mg\n0.827781 0.163891 0.865941 Mg\n0.910665 0.705333 0.299482 Mg\n0.910665 0.705333 0.950518 Mg\n0.234031 0.867015 0.125000 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"B"
],
"chemical_system": "B-Mg-Y",
"density": 2.036280997266099,
"density_atomic": 0.04459322653551987,
"volume": 358.79888590827824,
"volume_molar": 13.504608721692701,
"formula_full": "Y1 Mg14 B1",
"formula_reduced": "YMg14B",
"formula_anonymous": "ABC14",
"energy": -33.58849015,
"energy_per_atom": -2.099280634375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.58849015,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.040000Z",
"spacegroup": 38
},
{
"id": "mp-1027937",
"created_at": "2022-09-04T14:45:30.723241Z",
"structure_string": "Y1 Mg14 B1\n1.0\n6.384556 0.000000 0.000000\n-3.192278 5.529187 0.000000\n-0.000000 -0.000000 10.106343\nY Mg B\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.184003 0.842001 0.125000 Mg\n0.156476 0.828237 0.625000 Mg\n0.657999 0.315997 0.125000 Mg\n0.671763 0.343524 0.625000 Mg\n0.657999 0.842001 0.125000 Mg\n0.671763 0.828237 0.625000 Mg\n0.325363 0.174637 0.395767 Mg\n0.325363 0.174637 0.854233 Mg\n0.325363 0.650726 0.395767 Mg\n0.325363 0.650726 0.854233 Mg\n0.849274 0.174637 0.395767 Mg\n0.849274 0.174637 0.854233 Mg\n0.833333 0.666667 0.362534 Mg\n0.833333 0.666667 0.887466 Mg\n0.166667 0.333333 0.625000 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"B"
],
"chemical_system": "B-Mg-Y",
"density": 2.047871875858324,
"density_atomic": 0.04484705922143246,
"volume": 356.7680975691174,
"volume_molar": 13.428173138991491,
"formula_full": "Y1 Mg14 B1",
"formula_reduced": "YMg14B",
"formula_anonymous": "ABC14",
"energy": -32.72708209,
"energy_per_atom": -2.045442630625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.72708209,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.730000Z",
"spacegroup": 187
},
{
"id": "mp-1035864",
"created_at": "2022-09-04T14:47:36.243762Z",
"structure_string": "Y1 Mg14 B1 O16\n1.0\n8.683750 0.000000 0.000000\n0.000000 8.683750 0.000000\n0.000000 0.000000 4.324561\nY Mg B O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.265130 0.000000 0.500000 Mg\n0.734870 0.000000 0.500000 Mg\n0.256625 0.500000 0.500000 Mg\n0.743375 0.500000 0.500000 Mg\n0.000000 0.265130 0.500000 Mg\n0.500000 0.256625 0.500000 Mg\n0.000000 0.734870 0.500000 Mg\n0.500000 0.743375 0.500000 Mg\n0.262148 0.262148 0.000000 Mg\n0.737852 0.262148 0.000000 Mg\n0.262148 0.737852 0.000000 Mg\n0.737852 0.737852 0.000000 Mg\n0.500000 0.500000 0.000000 B\n0.000000 0.257461 0.000000 O\n0.500000 0.233777 0.000000 O\n0.000000 0.742539 0.000000 O\n0.500000 0.766223 0.000000 O\n0.249368 0.249368 0.500000 O\n0.750632 0.249368 0.500000 O\n0.249368 0.750632 0.500000 O\n0.750632 0.750632 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\n0.257461 0.000000 0.000000 O\n0.742539 0.000000 0.000000 O\n0.233777 0.500000 0.000000 O\n0.766223 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Y",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O-Y",
"density": 3.5439492164449864,
"density_atomic": 0.0981280858136041,
"volume": 326.1043944216391,
"volume_molar": 6.137020517692717,
"formula_full": "Y1 Mg14 B1 O16",
"formula_reduced": "YMg14BO16",
"formula_anonymous": "ABC14D16",
"energy": -204.50924386,
"energy_per_atom": -6.390913870625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.51724386,
"band_gap": 0.5365000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069131,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.469000Z",
"spacegroup": 123
},
{
"id": "mp-1035858",
"created_at": "2022-09-04T14:43:43.399027Z",
"structure_string": "Y1 Mg14 B1 O16\n1.0\n4.317240 0.000000 0.000000\n0.000000 8.655675 0.000000\n0.000000 0.000000 8.744902\nY Mg B O\n1 14 1 16\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 0.269535 Mg\n0.500000 0.000000 0.730465 Mg\n0.500000 0.500000 0.254203 Mg\n0.500000 0.500000 0.745797 Mg\n0.500000 0.262014 0.000000 Mg\n0.500000 0.247710 0.500000 Mg\n0.500000 0.737986 0.000000 Mg\n0.500000 0.752290 0.500000 Mg\n0.000000 0.253100 0.262598 Mg\n0.000000 0.253100 0.737402 Mg\n0.000000 0.746900 0.262598 Mg\n0.000000 0.746900 0.737402 Mg\n0.000000 0.000000 0.500000 B\n0.000000 0.260369 0.000000 O\n0.000000 0.268692 0.500000 O\n0.000000 0.739631 0.000000 O\n0.000000 0.731308 0.500000 O\n0.500000 0.248374 0.249364 O\n0.500000 0.248374 0.750636 O\n0.500000 0.751626 0.249364 O\n0.500000 0.751626 0.750636 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.248740 O\n0.000000 0.000000 0.751260 O\n0.000000 0.500000 0.247472 O\n0.000000 0.500000 0.752528 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Y",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O-Y",
"density": 3.5365683884699135,
"density_atomic": 0.09792371874266738,
"volume": 326.784975191684,
"volume_molar": 6.149828496429466,
"formula_full": "Y1 Mg14 B1 O16",
"formula_reduced": "YMg14BO16",
"formula_anonymous": "ABC14D16",
"energy": -204.27326701,
"energy_per_atom": -6.3835395940625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.28126701,
"band_gap": 0.1590999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007194,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.493000Z",
"spacegroup": 47
},
{
"id": "mp-1027953",
"created_at": "2022-09-04T14:43:09.587199Z",
"structure_string": "Y1 Mg14 Bi1\n1.0\n6.538470 0.068978 0.000000\n-3.209498 5.559014 0.000000\n0.000000 0.000000 10.482040\nY Mg Bi\n1 14 1\ndirect\n0.165546 0.332772 0.125000 Y\n0.165644 0.332822 0.625000 Mg\n0.165128 0.832564 0.625000 Mg\n0.666408 0.329811 0.125000 Mg\n0.666622 0.333850 0.625000 Mg\n0.666408 0.836596 0.125000 Mg\n0.666622 0.832771 0.625000 Mg\n0.337599 0.170813 0.383450 Mg\n0.337599 0.170813 0.866550 Mg\n0.337599 0.666787 0.383450 Mg\n0.337599 0.666787 0.866550 Mg\n0.831638 0.165819 0.378940 Mg\n0.831638 0.165819 0.871060 Mg\n0.828031 0.664016 0.377261 Mg\n0.828031 0.664016 0.872739 Mg\n0.167889 0.833944 0.125000 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Bi"
],
"chemical_system": "Bi-Mg-Y",
"density": 2.764516804066363,
"density_atomic": 0.041741023351509976,
"volume": 383.31594952190363,
"volume_molar": 14.427391272337239,
"formula_full": "Y1 Mg14 Bi1",
"formula_reduced": "YMg14Bi",
"formula_anonymous": "ABC14",
"energy": -33.61413532,
"energy_per_atom": -2.1008834575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.61413532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.609000Z",
"spacegroup": 38
},
{
"id": "mp-1027949",
"created_at": "2022-09-04T14:47:25.273477Z",
"structure_string": "Y1 Mg14 Bi1\n1.0\n6.512452 0.000000 0.000000\n-3.256226 5.639949 -0.000000\n-0.000000 0.000000 10.517745\nY Mg Bi\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.172973 0.836486 0.125000 Mg\n0.163076 0.831538 0.625000 Mg\n0.663514 0.327027 0.125000 Mg\n0.668462 0.336924 0.625000 Mg\n0.663514 0.836486 0.125000 Mg\n0.668462 0.831538 0.625000 Mg\n0.334891 0.165109 0.374359 Mg\n0.334891 0.165109 0.875641 Mg\n0.334891 0.669782 0.374359 Mg\n0.334891 0.669782 0.875641 Mg\n0.830218 0.165109 0.374359 Mg\n0.830218 0.165109 0.875641 Mg\n0.833333 0.666667 0.369970 Mg\n0.833333 0.666667 0.880030 Mg\n0.166667 0.333333 0.625000 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Bi"
],
"chemical_system": "Bi-Mg-Y",
"density": 2.743050322666173,
"density_atomic": 0.04141690417810431,
"volume": 386.31569204679107,
"volume_molar": 14.540296720641178,
"formula_full": "Y1 Mg14 Bi1",
"formula_reduced": "YMg14Bi",
"formula_anonymous": "ABC14",
"energy": -33.05567447,
"energy_per_atom": -2.065979654375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.05567447,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.346000Z",
"spacegroup": 187
},
{
"id": "mp-1035862",
"created_at": "2022-09-04T14:47:26.595223Z",
"structure_string": "Y1 Mg14 Bi1 O16\n1.0\n8.907788 0.000000 0.000000\n0.000000 8.907788 0.000000\n0.000000 0.000000 4.445581\nY Mg Bi O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.262474 0.000000 0.500000 Mg\n0.737526 0.000000 0.500000 Mg\n0.239875 0.500000 0.500000 Mg\n0.760125 0.500000 0.500000 Mg\n0.000000 0.262474 0.500000 Mg\n0.500000 0.239875 0.500000 Mg\n0.000000 0.737526 0.500000 Mg\n0.500000 0.760125 0.500000 Mg\n0.253373 0.253373 0.000000 Mg\n0.746627 0.253373 0.000000 Mg\n0.253373 0.746627 0.000000 Mg\n0.746627 0.746627 0.000000 Mg\n0.500000 0.500000 0.000000 Bi\n0.000000 0.253535 0.000000 O\n0.500000 0.219536 0.000000 O\n0.000000 0.746465 0.000000 O\n0.500000 0.780464 0.000000 O\n0.249199 0.249199 0.500000 O\n0.750801 0.249199 0.500000 O\n0.249199 0.750801 0.500000 O\n0.750801 0.750801 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\n0.253535 0.000000 0.000000 O\n0.746465 0.000000 0.000000 O\n0.219536 0.500000 0.000000 O\n0.780464 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Y",
"density": 4.20910324335159,
"density_atomic": 0.09071554323164496,
"volume": 352.7510155375138,
"volume_molar": 6.638488339999548,
"formula_full": "Y1 Mg14 Bi1 O16",
"formula_reduced": "YMg14BiO16",
"formula_anonymous": "ABC14D16",
"energy": -199.53683188,
"energy_per_atom": -6.23552599625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.54483188,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3501105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.063000Z",
"spacegroup": 123
},
{
"id": "mp-1035886",
"created_at": "2022-09-04T14:48:20.232147Z",
"structure_string": "Y1 Mg14 Bi1 O16\n1.0\n4.427771 0.000000 0.000000\n0.000000 8.875342 0.000000\n0.000000 0.000000 9.098074\nY Mg Bi O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.748816 0.000000 Mg\n0.500000 0.251184 0.000000 Mg\n0.500000 0.749012 0.500000 Mg\n0.500000 0.250988 0.500000 Mg\n0.500000 0.000000 0.732704 Mg\n0.500000 0.500000 0.732122 Mg\n0.500000 0.000000 0.267296 Mg\n0.500000 0.500000 0.267878 Mg\n0.000000 0.744964 0.732861 Mg\n0.000000 0.255036 0.732861 Mg\n0.000000 0.744964 0.267139 Mg\n0.000000 0.255036 0.267139 Mg\n0.000000 0.500000 0.000000 Bi\n0.000000 0.000000 0.741478 O\n0.000000 0.500000 0.711350 O\n0.000000 0.000000 0.258522 O\n0.000000 0.500000 0.288650 O\n0.500000 0.750753 0.750898 O\n0.500000 0.249247 0.750898 O\n0.500000 0.750753 0.249102 O\n0.500000 0.249247 0.249102 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 0.760119 0.000000 O\n0.000000 0.239881 0.000000 O\n0.000000 0.759354 0.500000 O\n0.000000 0.240646 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Y",
"density": 4.15277247960895,
"density_atomic": 0.08950148989578567,
"volume": 357.5359475832231,
"volume_molar": 6.728536884706723,
"formula_full": "Y1 Mg14 Bi1 O16",
"formula_reduced": "YMg14BiO16",
"formula_anonymous": "ABC14D16",
"energy": -199.20329947,
"energy_per_atom": -6.2251031084375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.21129947,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:10.879000Z",
"spacegroup": 47
}
]
}