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=chemical_system&page=1708",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=1706",
"results": [
{
"id": "mp-1228695",
"created_at": "2022-09-04T14:42:10.068931Z",
"structure_string": "Ba12 Nd4 Fe8 O30\n1.0\n10.319393 6.015043 0.000000\n-10.319393 6.015043 0.000000\n0.000000 0.040105 7.172905\nBa Nd Fe O\n12 4 8 30\ndirect\n0.332847 0.665420 0.980645 Ba\n0.665420 0.332847 0.480645 Ba\n0.347850 0.173963 0.163730 Ba\n0.827984 0.652473 0.165016 Ba\n0.828147 0.177395 0.165399 Ba\n0.652473 0.827984 0.665016 Ba\n0.173963 0.347850 0.663730 Ba\n0.177395 0.828147 0.665399 Ba\n0.954628 0.478582 0.831340 Ba\n0.478582 0.954628 0.331340 Ba\n0.998839 0.000075 0.506016 Ba\n0.000075 0.998839 0.006016 Ba\n0.522070 0.043353 0.833359 Nd\n0.521137 0.480012 0.839701 Nd\n0.043353 0.522070 0.333359 Nd\n0.480012 0.521137 0.339701 Nd\n0.666243 0.336997 0.027500 Fe\n0.336997 0.666243 0.527500 Fe\n0.181580 0.823848 0.167368 Fe\n0.641410 0.817985 0.158944 Fe\n0.183677 0.356760 0.172654 Fe\n0.823848 0.181580 0.667368 Fe\n0.356760 0.183677 0.672654 Fe\n0.817985 0.641410 0.658944 Fe\n0.803920 0.901736 0.268470 O\n0.103361 0.191162 0.272059 O\n0.104509 0.911154 0.274923 O\n0.191162 0.103361 0.772059 O\n0.901736 0.803920 0.768470 O\n0.911154 0.104509 0.774923 O\n0.739802 0.241418 0.842618 O\n0.497508 0.255749 0.847629 O\n0.737787 0.502749 0.841022 O\n0.241418 0.739802 0.342618 O\n0.502749 0.737787 0.341022 O\n0.255749 0.497508 0.347629 O\n0.419108 0.581707 0.673261 O\n0.174660 0.583810 0.661686 O\n0.416013 0.826446 0.680042 O\n0.581707 0.419108 0.173261 O\n0.826446 0.416013 0.180042 O\n0.583810 0.174660 0.161686 O\n0.671588 0.062802 0.550597 O\n0.398070 0.336475 0.534513 O\n0.929971 0.608253 0.507899 O\n0.395605 0.066780 0.556557 O\n0.934002 0.323587 0.508784 O\n0.664637 0.602458 0.528556 O\n0.323587 0.934002 0.008784 O\n0.602458 0.664637 0.028556 O\n0.066780 0.395605 0.056557 O\n0.608253 0.929971 0.007899 O\n0.062802 0.671588 0.050597 O\n0.336475 0.398070 0.034513 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Nd-O",
"density": 5.877151841456913,
"density_atomic": 0.06064231843375219,
"volume": 890.4672742515856,
"volume_molar": 9.93059123651217,
"formula_full": "Ba12 Nd4 Fe8 O30",
"formula_reduced": "Ba6Nd2Fe4O15",
"formula_anonymous": "A2B4C6D15",
"energy": -403.11060159,
"energy_per_atom": -7.465011140555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.45260159,
"band_gap": 2.3557,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.994552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.434000Z",
"spacegroup": 9
},
{
"id": "mp-1519858",
"created_at": "2022-09-04T14:42:12.995800Z",
"structure_string": "Ba1 Nd1 Fe1 Sn1 O6\n1.0\n0.000000 -4.066121 -4.066121\n4.066121 0.000000 -4.066121\n4.066121 -4.066121 0.000000\nBa Nd Fe Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Nd\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Sn\n0.752899 0.247101 0.247101 O\n0.247101 0.752899 0.752899 O\n0.752899 0.247101 0.752899 O\n0.247101 0.752899 0.247101 O\n0.752899 0.752899 0.247101 O\n0.247101 0.247101 0.752899 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Nd",
"Fe",
"Sn",
"O"
],
"chemical_system": "Ba-Fe-Nd-O-Sn",
"density": 6.818863564657741,
"density_atomic": 0.07437536490916687,
"volume": 134.45312183964137,
"volume_molar": 8.096956253397504,
"formula_full": "Ba1 Nd1 Fe1 Sn1 O6",
"formula_reduced": "BaNdFeSnO6",
"formula_anonymous": "ABCDE6",
"energy": -74.40473268,
"energy_per_atom": -7.440473268,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.02673268,
"band_gap": 2.0832000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.698000Z",
"spacegroup": 216
},
{
"id": "mp-1517104",
"created_at": "2022-09-04T14:39:46.679786Z",
"structure_string": "Ba1 Sr1 Nd1 Fe1 O6\n1.0\n0.000000 -4.188687 -4.188687\n4.188687 0.000000 -4.188687\n4.188687 -4.188687 0.000000\nBa Sr Nd Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Fe\n0.773235 0.226765 0.226765 O\n0.226765 0.773235 0.773235 O\n0.773235 0.226765 0.773235 O\n0.226765 0.773235 0.226765 O\n0.773235 0.773235 0.226765 O\n0.226765 0.226765 0.773235 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Nd",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Nd-O-Sr",
"density": 5.886381946494614,
"density_atomic": 0.06803560917206297,
"volume": 146.9818543802535,
"volume_molar": 8.851454162437093,
"formula_full": "Ba1 Sr1 Nd1 Fe1 O6",
"formula_reduced": "BaSrNdFeO6",
"formula_anonymous": "ABCDE6",
"energy": -72.47745696,
"energy_per_atom": -7.247745696,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.09945696,
"band_gap": 0.1436999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.294000Z",
"spacegroup": 216
},
{
"id": "mp-698854",
"created_at": "2022-09-04T14:44:30.462365Z",
"structure_string": "Ba20 Sr4 Nd8 Fe16 O60\n1.0\n5.939828 10.311360 0.000000\n-5.939828 10.311360 0.000000\n0.000000 0.064077 14.248467\nBa Sr Nd Fe O\n20 4 8 16 60\ndirect\n0.001376 0.000692 0.503207 Ba\n0.001181 0.998900 0.253346 Ba\n0.172814 0.175370 0.918548 Ba\n0.175370 0.172814 0.418548 Ba\n0.000692 0.001376 0.003207 Ba\n0.174962 0.651470 0.919120 Ba\n0.176241 0.651689 0.415272 Ba\n0.333516 0.335013 0.259783 Ba\n0.335013 0.333516 0.759783 Ba\n0.651689 0.176241 0.915272 Ba\n0.651470 0.174962 0.419120 Ba\n0.348685 0.825479 0.668205 Ba\n0.348756 0.822869 0.167808 Ba\n0.822869 0.348756 0.667808 Ba\n0.825479 0.348685 0.168205 Ba\n0.998900 0.001181 0.753346 Ba\n0.664647 0.669073 0.508897 Ba\n0.669073 0.664647 0.008897 Ba\n0.822926 0.828643 0.665610 Ba\n0.828643 0.822926 0.165610 Ba\n0.043997 0.476945 0.081566 Sr\n0.476945 0.043997 0.581566 Sr\n0.520456 0.522731 0.832198 Sr\n0.522731 0.520456 0.332198 Sr\n0.042654 0.478543 0.581239 Nd\n0.478543 0.042654 0.081239 Nd\n0.477267 0.479044 0.582697 Nd\n0.479044 0.477267 0.082697 Nd\n0.521190 0.956949 0.830333 Nd\n0.522236 0.956202 0.333464 Nd\n0.956202 0.522236 0.833464 Nd\n0.956949 0.521190 0.330333 Nd\n0.179893 0.181023 0.671530 Fe\n0.181023 0.179893 0.171530 Fe\n0.332145 0.332338 0.986943 Fe\n0.332338 0.332145 0.486943 Fe\n0.178201 0.639441 0.168520 Fe\n0.175681 0.642680 0.668019 Fe\n0.639441 0.178201 0.668520 Fe\n0.642680 0.175681 0.168019 Fe\n0.360244 0.819950 0.921154 Fe\n0.360052 0.818483 0.418556 Fe\n0.666907 0.665235 0.736093 Fe\n0.665235 0.666907 0.236093 Fe\n0.819950 0.360244 0.421154 Fe\n0.818483 0.360052 0.918556 Fe\n0.819376 0.822595 0.917652 Fe\n0.822595 0.819376 0.417652 Fe\n0.097713 0.096688 0.621074 O\n0.096688 0.097713 0.121074 O\n0.062753 0.335108 0.736872 O\n0.068488 0.327706 0.242617 O\n0.335108 0.062753 0.236872 O\n0.327706 0.068488 0.742617 O\n0.061011 0.603439 0.734817 O\n0.064962 0.606346 0.242198 O\n0.241175 0.256793 0.579424 O\n0.256793 0.241175 0.079424 O\n0.170122 0.413750 0.910827 O\n0.163449 0.417377 0.416517 O\n0.089995 0.811120 0.621575 O\n0.091941 0.806915 0.118138 O\n0.417377 0.163449 0.916517 O\n0.255359 0.498843 0.079297 O\n0.243658 0.504259 0.577781 O\n0.413750 0.170122 0.410827 O\n0.415955 0.414114 0.918942 O\n0.414114 0.415955 0.418942 O\n0.504259 0.243658 0.077781 O\n0.498843 0.255359 0.579297 O\n0.330670 0.602476 0.729075 O\n0.330367 0.604330 0.231606 O\n0.193866 0.901642 0.869877 O\n0.193247 0.899917 0.369426 O\n0.603439 0.061011 0.234817 O\n0.606346 0.064962 0.742198 O\n0.393562 0.672027 0.993039 O\n0.394959 0.669741 0.491971 O\n0.602476 0.330670 0.229075 O\n0.604330 0.330367 0.731606 O\n0.397487 0.935389 0.987152 O\n0.397513 0.933963 0.479440 O\n0.806915 0.091941 0.618138 O\n0.811120 0.089995 0.121575 O\n0.669741 0.394959 0.991971 O\n0.672027 0.393562 0.493039 O\n0.497642 0.757797 0.829472 O\n0.501650 0.754304 0.327447 O\n0.584622 0.585309 0.161388 O\n0.585309 0.584622 0.661388 O\n0.582408 0.835729 0.165358 O\n0.585479 0.830498 0.668170 O\n0.899917 0.193247 0.869426 O\n0.901642 0.193866 0.369877 O\n0.754304 0.501650 0.827447 O\n0.757797 0.497642 0.329472 O\n0.830498 0.585479 0.168170 O\n0.835729 0.582408 0.665358 O\n0.750938 0.752892 0.826625 O\n0.752892 0.750938 0.326625 O\n0.933963 0.397513 0.979440 O\n0.935389 0.397487 0.487152 O\n0.664198 0.935248 0.983928 O\n0.668514 0.934449 0.478678 O\n0.934449 0.668514 0.978678 O\n0.935248 0.664198 0.483928 O\n0.903635 0.907730 0.872011 O\n0.907730 0.903635 0.372011 O\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Nd",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Nd-O-Sr",
"density": 5.807737402611816,
"density_atomic": 0.06187793330682308,
"volume": 1745.371802650222,
"volume_molar": 9.732291364902387,
"formula_full": "Ba20 Sr4 Nd8 Fe16 O60",
"formula_reduced": "Ba5SrNd2Fe4O15",
"formula_anonymous": "AB2C4D5E15",
"energy": -808.05626035,
"energy_per_atom": -7.482002410648148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -730.74026035,
"band_gap": 2.4045,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9996422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.875000Z",
"spacegroup": 9
},
{
"id": "mp-1228568",
"created_at": "2022-09-04T14:44:07.777700Z",
"structure_string": "Ba10 Sr2 Nd4 Fe8 O30\n1.0\n10.266919 5.945808 0.000000\n-10.266919 5.945808 0.000000\n0.000000 0.008658 7.093779\nBa Sr Nd Fe O\n10 2 4 8 30\ndirect\n0.000051 0.000160 0.498539 Ba\n0.000160 0.000051 0.998539 Ba\n0.333049 0.668920 0.018534 Ba\n0.668920 0.333049 0.518534 Ba\n0.828519 0.651936 0.833828 Ba\n0.346657 0.170934 0.836513 Ba\n0.826114 0.174062 0.834464 Ba\n0.170934 0.346657 0.336513 Ba\n0.651936 0.828519 0.333828 Ba\n0.174062 0.826114 0.334464 Ba\n0.521591 0.043626 0.166357 Sr\n0.043626 0.521591 0.666357 Sr\n0.956886 0.478188 0.165117 Nd\n0.521471 0.477899 0.162173 Nd\n0.478188 0.956886 0.665117 Nd\n0.477899 0.521471 0.662173 Nd\n0.664904 0.330970 0.975785 Fe\n0.330970 0.664904 0.475785 Fe\n0.176639 0.819160 0.836517 Fe\n0.179122 0.358187 0.839927 Fe\n0.643666 0.819807 0.836206 Fe\n0.819160 0.176639 0.336517 Fe\n0.819807 0.643666 0.336206 Fe\n0.358187 0.179122 0.339927 Fe\n0.935634 0.328458 0.466033 O\n0.665582 0.603915 0.472371 O\n0.392722 0.064342 0.482425 O\n0.934920 0.606476 0.465598 O\n0.670330 0.062682 0.482161 O\n0.395898 0.333251 0.473331 O\n0.062682 0.670330 0.982161 O\n0.333251 0.395898 0.973331 O\n0.606476 0.934920 0.965598 O\n0.064342 0.392722 0.982425 O\n0.328458 0.935634 0.966033 O\n0.603915 0.665582 0.972371 O\n0.418257 0.581180 0.333266 O\n0.415799 0.829617 0.338927 O\n0.168313 0.583033 0.324662 O\n0.581180 0.418257 0.833266 O\n0.583033 0.168313 0.824662 O\n0.829617 0.415799 0.838927 O\n0.755347 0.256105 0.160095 O\n0.748335 0.501393 0.159622 O\n0.498954 0.257093 0.160708 O\n0.256105 0.755347 0.660095 O\n0.257093 0.498954 0.660708 O\n0.501393 0.748335 0.659622 O\n0.097079 0.193426 0.734769 O\n0.809059 0.902818 0.733222 O\n0.094438 0.902866 0.733334 O\n0.902818 0.809059 0.233222 O\n0.193426 0.097079 0.234769 O\n0.902866 0.094438 0.233334 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Nd",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Nd-O-Sr",
"density": 5.852026236835739,
"density_atomic": 0.062349804078582205,
"volume": 866.0813100862582,
"volume_molar": 9.658636220267878,
"formula_full": "Ba10 Sr2 Nd4 Fe8 O30",
"formula_reduced": "Ba5SrNd2Fe4O15",
"formula_anonymous": "AB2C4D5E15",
"energy": -404.07039935,
"energy_per_atom": -7.482785173148148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.41239935,
"band_gap": 2.4166,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9956489,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.878000Z",
"spacegroup": 9
},
{
"id": "mp-1517069",
"created_at": "2022-09-04T14:40:24.287886Z",
"structure_string": "Ba1 Tb1 Nd1 Fe1 O6\n1.0\n0.000000 -4.141003 -4.141003\n4.141003 0.000000 -4.141003\n4.141003 -4.141003 0.000000\nBa Tb Nd Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Tb\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 Fe\n0.764707 0.235293 0.235293 O\n0.235293 0.764707 0.764707 O\n0.764707 0.235293 0.764707 O\n0.235293 0.764707 0.235293 O\n0.764707 0.764707 0.235293 O\n0.235293 0.235293 0.764707 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Tb",
"Nd",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Nd-O-Tb",
"density": 6.925807420664301,
"density_atomic": 0.0704130844344722,
"volume": 142.01905910408166,
"volume_molar": 8.552587645275395,
"formula_full": "Ba1 Tb1 Nd1 Fe1 O6",
"formula_reduced": "BaTbNdFeO6",
"formula_anonymous": "ABCDE6",
"energy": -77.62501456,
"energy_per_atom": -7.762501456,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.24701456,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.185000Z",
"spacegroup": 216
},
{
"id": "mp-16533",
"created_at": "2022-09-04T14:46:57.878644Z",
"structure_string": "Ba2 Nd4 Fe2 S10\n1.0\n-3.948927 3.948927 6.757434\n3.948927 -3.948927 6.757434\n3.948927 3.948927 -6.757434\nBa Nd Fe S\n2 4 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.338092 0.161908 0.500000 Nd\n0.161908 0.661908 0.823816 Nd\n0.838092 0.338092 0.176184 Nd\n0.661908 0.838092 0.500000 Nd\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.487662 0.987662 0.204579 S\n0.216916 0.716916 0.204579 S\n0.512338 0.012338 0.795421 S\n0.012338 0.216916 0.500000 S\n0.716916 0.512338 0.500000 S\n0.987662 0.783084 0.500000 S\n0.283084 0.487662 0.500000 S\n0.783084 0.283084 0.795421 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Fe",
"S"
],
"chemical_system": "Ba-Fe-Nd-S",
"density": 5.058261216630759,
"density_atomic": 0.04270438681539412,
"volume": 421.5023640969677,
"volume_molar": 14.101925373692831,
"formula_full": "Ba2 Nd4 Fe2 S10",
"formula_reduced": "BaNd2FeS5",
"formula_anonymous": "ABC2D5",
"energy": -116.57787438,
"energy_per_atom": -6.476548576666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.54787438,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.499000Z",
"spacegroup": 140
},
{
"id": "mp-1228686",
"created_at": "2022-09-04T14:41:09.032745Z",
"structure_string": "Ba2 Fe8 Ni3 Sb2 O22\n1.0\n3.011337 -5.215788 0.000000\n3.011337 5.215788 0.000000\n0.000000 0.000000 14.426838\nBa Fe Ni Sb O\n2 8 3 2 22\ndirect\n0.666667 0.333333 0.575366 Ba\n0.333333 0.666667 0.424634 Ba\n0.835060 0.670120 0.828383 Fe\n0.835060 0.164940 0.828383 Fe\n0.329880 0.164940 0.828383 Fe\n0.164940 0.329880 0.171617 Fe\n0.164940 0.835060 0.171617 Fe\n0.670120 0.835060 0.171617 Fe\n0.666667 0.333333 0.046356 Fe\n0.333333 0.666667 0.953644 Fe\n0.000000 0.000000 0.622203 Ni\n0.000000 0.000000 0.377797 Ni\n0.000000 0.000000 0.000000 Ni\n0.666667 0.333333 0.324128 Sb\n0.333333 0.666667 0.675872 Sb\n0.844482 0.688964 0.086579 O\n0.844482 0.155518 0.086579 O\n0.311036 0.155518 0.086579 O\n0.155518 0.311036 0.913421 O\n0.155518 0.844482 0.913421 O\n0.688964 0.844482 0.913421 O\n0.820514 0.641028 0.407065 O\n0.820514 0.179486 0.407065 O\n0.358972 0.179486 0.407065 O\n0.179486 0.358972 0.592935 O\n0.179486 0.820514 0.592935 O\n0.641028 0.820514 0.592935 O\n0.000000 0.000000 0.760788 O\n0.000000 0.000000 0.239212 O\n0.666667 0.333333 0.908966 O\n0.333333 0.666667 0.091034 O\n0.503664 0.007327 0.755104 O\n0.503664 0.496336 0.755104 O\n0.992673 0.496336 0.755104 O\n0.496336 0.992673 0.244896 O\n0.496336 0.503664 0.244896 O\n0.007327 0.503664 0.244896 O\n",
"nsites": 37,
"nelements": 5,
"elements": [
"Ba",
"Fe",
"Ni",
"Sb",
"O"
],
"chemical_system": "Ba-Fe-Ni-O-Sb",
"density": 5.470521814412831,
"density_atomic": 0.08164343755375188,
"volume": 453.19012903688895,
"volume_molar": 7.376147967845158,
"formula_full": "Ba2 Fe8 Ni3 Sb2 O22",
"formula_reduced": "Ba2Fe8Ni3(SbO11)2",
"formula_anonymous": "A2B2C3D8E22",
"energy": -273.21716709,
"energy_per_atom": -7.384247759189188,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.43216709,
"band_gap": 0.6247999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.9997682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.102000Z",
"spacegroup": 164
},
{
"id": "mp-1214471",
"created_at": "2022-09-04T14:39:47.420167Z",
"structure_string": "Ba4 Fe4 O16\n1.0\n0.000000 -5.615494 0.000000\n-9.197378 0.000000 0.000000\n0.000000 0.000000 -7.423181\nBa Fe O\n4 4 16\ndirect\n0.750000 0.815685 0.342674 Ba\n0.250000 0.184315 0.657326 Ba\n0.250000 0.684315 0.842674 Ba\n0.750000 0.315685 0.157326 Ba\n0.750000 0.937933 0.810471 Fe\n0.250000 0.062067 0.189529 Fe\n0.250000 0.562067 0.310471 Fe\n0.750000 0.437933 0.689529 Fe\n0.750000 0.602376 0.603482 O\n0.250000 0.397624 0.396518 O\n0.250000 0.897624 0.103482 O\n0.750000 0.102376 0.896518 O\n0.750000 0.805581 0.961705 O\n0.250000 0.194419 0.038295 O\n0.250000 0.694419 0.461705 O\n0.750000 0.305581 0.538295 O\n0.989161 0.917219 0.678609 O\n0.010839 0.082781 0.321391 O\n0.010839 0.582781 0.178609 O\n0.489161 0.082781 0.321391 O\n0.989161 0.417219 0.821391 O\n0.510839 0.917219 0.678609 O\n0.510839 0.417219 0.821391 O\n0.489161 0.582781 0.178609 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O",
"density": 4.455399632723352,
"density_atomic": 0.06259925840282342,
"volume": 383.39112335103204,
"volume_molar": 9.620147128976825,
"formula_full": "Ba4 Fe4 O16",
"formula_reduced": "BaFeO4",
"formula_anonymous": "ABC4",
"energy": -162.29661213999998,
"energy_per_atom": -6.762358839166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.28061214,
"band_gap": 1.4123,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0009063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.168000Z",
"spacegroup": 62
},
{
"id": "mp-1192651",
"created_at": "2022-09-04T14:40:11.639034Z",
"structure_string": "Ba6 Fe6 O18\n1.0\n2.858081 -4.950342 0.000000\n2.858081 4.950342 0.000000\n0.000000 0.000000 14.060108\nBa Fe O\n6 6 18\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.410718 Ba\n0.666667 0.333333 0.589282 Ba\n0.666667 0.333333 0.910718 Ba\n0.333333 0.666667 0.089282 Ba\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.652469 Fe\n0.666667 0.333333 0.347531 Fe\n0.666667 0.333333 0.152469 Fe\n0.333333 0.666667 0.847531 Fe\n0.515809 0.484191 0.250000 O\n0.515809 0.031618 0.250000 O\n0.968382 0.484191 0.250000 O\n0.484191 0.515809 0.750000 O\n0.484191 0.968382 0.750000 O\n0.031618 0.515809 0.750000 O\n0.837581 0.162419 0.420250 O\n0.837581 0.675161 0.420250 O\n0.324839 0.162419 0.420250 O\n0.162419 0.837581 0.579750 O\n0.162419 0.324839 0.579750 O\n0.675161 0.837581 0.579750 O\n0.162419 0.837581 0.920250 O\n0.162419 0.324839 0.920250 O\n0.675161 0.837581 0.920250 O\n0.837581 0.162419 0.079750 O\n0.837581 0.675161 0.079750 O\n0.324839 0.162419 0.079750 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O",
"density": 6.039425141137478,
"density_atomic": 0.0754037362866174,
"volume": 397.85826906463757,
"volume_molar": 7.986528329457336,
"formula_full": "Ba6 Fe6 O18",
"formula_reduced": "BaFeO3",
"formula_anonymous": "ABC3",
"energy": -215.9057089,
"energy_per_atom": -7.1968569633333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.0037089,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0127655,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.052000Z",
"spacegroup": 194
},
{
"id": "mp-19154",
"created_at": "2022-09-04T14:40:34.664944Z",
"structure_string": "Ba4 Fe8 O16\n1.0\n4.308953 -9.720979 0.000000\n4.308953 9.720979 0.000000\n0.000000 0.000000 5.506615\nBa Fe O\n4 8 16\ndirect\n0.619916 0.380084 0.275587 Ba\n0.380084 0.619916 0.775587 Ba\n0.130179 0.869821 0.242747 Ba\n0.869821 0.130179 0.742746 Ba\n0.918331 0.498554 0.747386 Fe\n0.081669 0.501446 0.247386 Fe\n0.501446 0.081669 0.747386 Fe\n0.498554 0.918331 0.247386 Fe\n0.763804 0.675923 0.768531 Fe\n0.236196 0.324077 0.268531 Fe\n0.324077 0.236196 0.768531 Fe\n0.675923 0.763804 0.268531 Fe\n0.282695 0.717305 0.141740 O\n0.717305 0.282695 0.641740 O\n0.449116 0.550884 0.256075 O\n0.550884 0.449116 0.756075 O\n0.921215 0.503423 0.094319 O\n0.078785 0.496577 0.594319 O\n0.496577 0.078785 0.094319 O\n0.503423 0.921215 0.594319 O\n0.921306 0.668232 0.621739 O\n0.078694 0.331768 0.121739 O\n0.331768 0.078694 0.621739 O\n0.668232 0.921306 0.121739 O\n0.739639 0.816420 0.602451 O\n0.260361 0.183580 0.102451 O\n0.183580 0.260361 0.602451 O\n0.816420 0.739639 0.102451 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O",
"density": 4.5068926386288855,
"density_atomic": 0.06069620812763129,
"volume": 461.3138260815556,
"volume_molar": 9.92177426856174,
"formula_full": "Ba4 Fe8 O16",
"formula_reduced": "Ba(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -213.09818492,
"energy_per_atom": -7.610649461428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.05818492,
"band_gap": 1.3402,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9999721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.627000Z",
"spacegroup": 36
},
{
"id": "mp-30093",
"created_at": "2022-09-04T14:47:18.800310Z",
"structure_string": "Ba12 Fe4 O20\n1.0\n7.397396 0.000000 0.000000\n0.000000 8.405216 0.000000\n0.000000 0.000000 10.557913\nBa Fe O\n12 4 20\ndirect\n0.613020 0.250000 0.971474 Ba\n0.113020 0.750000 0.528526 Ba\n0.386980 0.750000 0.028526 Ba\n0.886980 0.250000 0.471474 Ba\n0.414107 0.025194 0.320933 Ba\n0.914107 0.974807 0.179067 Ba\n0.585893 0.525193 0.679067 Ba\n0.085893 0.474807 0.820933 Ba\n0.585893 0.974807 0.679067 Ba\n0.085893 0.025194 0.820933 Ba\n0.414107 0.474807 0.320933 Ba\n0.914107 0.525193 0.179067 Ba\n0.304656 0.250000 0.594524 Fe\n0.804656 0.750000 0.905476 Fe\n0.695344 0.750000 0.405476 Fe\n0.195344 0.250000 0.094524 Fe\n0.835490 0.250000 0.722802 O\n0.335490 0.750000 0.777198 O\n0.164510 0.750000 0.277198 O\n0.664510 0.250000 0.222802 O\n0.512172 0.250000 0.498551 O\n0.012172 0.750000 0.001449 O\n0.487828 0.750000 0.501449 O\n0.987828 0.250000 0.998551 O\n0.299866 0.056268 0.062898 O\n0.799866 0.943732 0.437102 O\n0.700134 0.556268 0.937102 O\n0.200134 0.443732 0.562898 O\n0.700134 0.943732 0.937102 O\n0.200134 0.056268 0.562898 O\n0.299866 0.443732 0.062898 O\n0.799866 0.556268 0.437102 O\n0.144448 0.250000 0.268780 O\n0.644448 0.750000 0.231220 O\n0.855552 0.750000 0.731220 O\n0.355552 0.250000 0.768780 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O",
"density": 5.542982723852268,
"density_atomic": 0.054839902640706914,
"volume": 656.456307660869,
"volume_molar": 10.98131190978783,
"formula_full": "Ba12 Fe4 O20",
"formula_reduced": "Ba3FeO5",
"formula_anonymous": "AB3C5",
"energy": -245.29808432,
"energy_per_atom": -6.813835675555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.53408432,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9974207,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.628000Z",
"spacegroup": 62
}
]
}