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=10385",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=10383",
"results": [
{
"id": "mp-20529",
"created_at": "2022-09-04T14:48:27.420824Z",
"structure_string": "Ba6 Na2 Ir4 O18\n1.0\n5.156375 2.990372 0.000000\n-5.156375 2.990372 0.000000\n0.000000 0.571413 14.862755\nBa Na Ir O\n6 2 4 18\ndirect\n0.328044 0.660010 0.584748 Ba\n0.998575 0.001425 0.750000 Ba\n0.339990 0.671956 0.915252 Ba\n0.671956 0.339990 0.415252 Ba\n0.001425 0.998575 0.250000 Ba\n0.660010 0.328044 0.084748 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.684150 0.347712 0.842550 Ir\n0.347712 0.684150 0.342550 Ir\n0.315850 0.652288 0.157450 Ir\n0.652288 0.315850 0.657450 Ir\n0.146168 0.329960 0.097944 O\n0.670040 0.853832 0.402056 O\n0.853832 0.670040 0.902056 O\n0.329960 0.146168 0.597944 O\n0.794125 0.142777 0.590737 O\n0.857223 0.205875 0.909263 O\n0.205875 0.857223 0.409263 O\n0.142777 0.794125 0.090737 O\n0.794425 0.610558 0.576903 O\n0.389442 0.205575 0.923097 O\n0.205575 0.389442 0.423097 O\n0.610558 0.794425 0.076903 O\n0.035849 0.519207 0.260392 O\n0.480793 0.964151 0.239608 O\n0.964151 0.480793 0.739608 O\n0.519207 0.035849 0.760392 O\n0.481282 0.518718 0.250000 O\n0.518718 0.481282 0.750000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-Na-O",
"density": 6.980498281962434,
"density_atomic": 0.06545189552313098,
"volume": 458.35188973859243,
"volume_molar": 9.200865325392677,
"formula_full": "Ba6 Na2 Ir4 O18",
"formula_reduced": "Ba3NaIr2O9",
"formula_anonymous": "AB2C3D9",
"energy": -203.01535215,
"energy_per_atom": -6.767178405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.64935215,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0151791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.342000Z",
"spacegroup": 15
},
{
"id": "mp-1247183",
"created_at": "2022-09-04T14:40:16.493801Z",
"structure_string": "Ba12 Ir8 N16\n1.0\n6.685384 0.000000 0.000000\n0.000000 10.119539 0.000000\n0.000000 0.000000 10.336378\nBa Ir N\n12 8 16\ndirect\n0.608718 0.161085 0.419208 Ba\n0.891282 0.838915 0.419208 Ba\n0.608718 0.338915 0.080792 Ba\n0.891282 0.661085 0.080792 Ba\n0.391282 0.838915 0.580792 Ba\n0.108718 0.161085 0.580792 Ba\n0.391282 0.661085 0.919208 Ba\n0.108718 0.338915 0.919208 Ba\n0.750000 0.500000 0.400054 Ba\n0.750000 0.000000 0.099946 Ba\n0.250000 0.500000 0.599946 Ba\n0.250000 0.000000 0.900054 Ba\n0.750000 0.500000 0.723812 Ir\n0.750000 0.000000 0.776188 Ir\n0.250000 0.500000 0.276188 Ir\n0.250000 0.000000 0.223812 Ir\n0.588132 0.250000 0.750000 Ir\n0.911868 0.750000 0.750000 Ir\n0.411868 0.750000 0.250000 Ir\n0.088132 0.250000 0.250000 Ir\n0.898678 0.372459 0.626358 N\n0.601322 0.627541 0.626358 N\n0.898678 0.127541 0.873642 N\n0.601322 0.872459 0.873642 N\n0.101322 0.627541 0.373642 N\n0.398678 0.372459 0.373642 N\n0.101322 0.872459 0.126358 N\n0.398678 0.127541 0.126358 N\n0.514346 0.418523 0.830803 N\n0.985654 0.581477 0.830803 N\n0.514346 0.081477 0.669197 N\n0.985654 0.918523 0.669197 N\n0.485654 0.581477 0.169197 N\n0.014346 0.418523 0.169197 N\n0.485654 0.918523 0.330803 N\n0.014346 0.081477 0.330803 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Ir",
"N"
],
"chemical_system": "Ba-Ir-N",
"density": 8.096892197556178,
"density_atomic": 0.05148100679034239,
"volume": 699.2870233989565,
"volume_molar": 11.697791351527583,
"formula_full": "Ba12 Ir8 N16",
"formula_reduced": "Ba3(IrN2)2",
"formula_anonymous": "A2B3C4",
"energy": -236.16551013,
"energy_per_atom": -6.560153059166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.38951013,
"band_gap": 0.1223,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0286936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.765000Z",
"spacegroup": 52
},
{
"id": "mp-1246673",
"created_at": "2022-09-04T14:40:41.534636Z",
"structure_string": "Ba6 Ir4 N8\n1.0\n7.740026 -0.108779 -0.145038\n-5.984889 7.647966 0.000000\n-0.212796 -0.166523 5.824014\nBa Ir N\n6 4 8\ndirect\n0.241282 0.968390 0.059626 Ba\n0.758718 0.727108 0.440374 Ba\n0.758718 0.031610 0.940374 Ba\n0.241282 0.272892 0.559626 Ba\n0.000000 0.587405 0.750000 Ba\n0.000000 0.412595 0.250000 Ba\n0.527326 0.145838 0.581381 Ir\n0.472674 0.618514 0.918619 Ir\n0.472674 0.854162 0.418619 Ir\n0.527326 0.381486 0.081381 Ir\n0.235028 0.927579 0.553177 N\n0.764972 0.692551 0.946823 N\n0.764972 0.072421 0.446823 N\n0.235028 0.307449 0.053177 N\n0.638015 0.267077 0.908681 N\n0.361985 0.629061 0.591319 N\n0.361985 0.732923 0.091319 N\n0.638015 0.370939 0.408681 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Ir",
"N"
],
"chemical_system": "Ba-Ir-N",
"density": 8.312294314922845,
"density_atomic": 0.05285055915639148,
"volume": 340.582962362531,
"volume_molar": 11.394658554471912,
"formula_full": "Ba6 Ir4 N8",
"formula_reduced": "Ba3(IrN2)2",
"formula_anonymous": "A2B3C4",
"energy": -117.12212764,
"energy_per_atom": -6.506784868888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.23412764,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.401000Z",
"spacegroup": 15
},
{
"id": "mp-1247287",
"created_at": "2022-09-04T14:39:26.285726Z",
"structure_string": "Ba8 Ir4 N12\n1.0\n6.734060 -0.083312 0.090393\n-10.685768 5.536930 -0.001405\n-0.175943 -0.342900 12.990068\nBa Ir N\n8 4 12\ndirect\n0.500001 0.058974 0.856860 Ba\n0.499996 0.558976 0.643090 Ba\n0.500018 0.941014 0.143121 Ba\n0.499999 0.440999 0.356922 Ba\n0.499997 0.862820 0.578914 Ba\n0.499969 0.362798 0.921019 Ba\n0.500010 0.137167 0.421127 Ba\n0.500023 0.637183 0.078937 Ba\n0.500063 0.241528 0.662769 Ir\n0.499919 0.741415 0.837273 Ir\n0.500021 0.758419 0.337139 Ir\n0.499990 0.258456 0.162806 Ir\n0.000026 0.512067 0.750017 N\n0.999966 0.487949 0.249998 N\n0.499999 0.077240 0.637966 N\n0.500010 0.577345 0.862037 N\n0.500018 0.922795 0.362039 N\n0.499996 0.422682 0.137961 N\n0.499985 0.161463 0.048792 N\n0.499982 0.661398 0.451312 N\n0.500040 0.838614 0.951217 N\n0.499979 0.338651 0.548669 N\n0.999974 0.012051 0.750017 N\n0.000019 0.987995 0.250000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Ir",
"N"
],
"chemical_system": "Ba-Ir-N",
"density": 7.143148536649397,
"density_atomic": 0.050718567456365174,
"volume": 473.1994849942869,
"volume_molar": 11.873641275812933,
"formula_full": "Ba8 Ir4 N12",
"formula_reduced": "Ba2IrN3",
"formula_anonymous": "AB2C3",
"energy": -159.81980861,
"energy_per_atom": -6.659158692083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.48780861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021067,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.436000Z",
"spacegroup": 64
},
{
"id": "mp-1245380",
"created_at": "2022-09-04T14:40:35.339947Z",
"structure_string": "Ba16 Ir12 N28\n1.0\n15.646651 0.000000 0.670944\n0.000000 6.431968 0.000000\n-1.206728 0.000000 10.726344\nBa Ir N\n16 12 28\ndirect\n0.423913 0.235867 0.557024 Ba\n0.576087 0.764133 0.442976 Ba\n0.076087 0.235867 0.942976 Ba\n0.923913 0.764133 0.057024 Ba\n0.474075 0.722323 0.759498 Ba\n0.525925 0.277677 0.240502 Ba\n0.025925 0.722323 0.740502 Ba\n0.974075 0.277677 0.259498 Ba\n0.620796 0.170535 0.904303 Ba\n0.379204 0.829465 0.095697 Ba\n0.879204 0.170535 0.595697 Ba\n0.120796 0.829465 0.404303 Ba\n0.250000 0.329185 0.250000 Ba\n0.750000 0.670815 0.750000 Ba\n0.250000 0.092281 0.750000 Ba\n0.750000 0.907719 0.250000 Ba\n0.259153 0.589648 0.609993 Ir\n0.740847 0.410352 0.390007 Ir\n0.240847 0.589648 0.890007 Ir\n0.759153 0.410352 0.109993 Ir\n0.413591 0.307800 0.961771 Ir\n0.586409 0.692200 0.038229 Ir\n0.086409 0.307800 0.538229 Ir\n0.913591 0.692200 0.461771 Ir\n0.648864 0.229096 0.603642 Ir\n0.351136 0.770904 0.396358 Ir\n0.851136 0.229096 0.896358 Ir\n0.148864 0.770904 0.103642 Ir\n0.590739 0.987246 0.659483 N\n0.409261 0.012754 0.340517 N\n0.909261 0.987246 0.840517 N\n0.090739 0.012754 0.159483 N\n0.082793 0.071436 0.631053 N\n0.917207 0.928564 0.368947 N\n0.417207 0.071436 0.868947 N\n0.582793 0.928564 0.131053 N\n0.750000 0.245344 0.750000 N\n0.250000 0.754656 0.250000 N\n0.083206 0.537090 0.129261 N\n0.916794 0.462910 0.870739 N\n0.416794 0.537090 0.370739 N\n0.583206 0.462910 0.629261 N\n0.326828 0.499408 0.754925 N\n0.673172 0.500592 0.245075 N\n0.173172 0.499408 0.745075 N\n0.826828 0.500592 0.254925 N\n0.202244 0.853861 0.954025 N\n0.797756 0.146139 0.045975 N\n0.297756 0.853861 0.545975 N\n0.702244 0.146139 0.454025 N\n0.000000 0.500000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.197507 0.393374 0.496798 N\n0.802493 0.606626 0.503202 N\n0.302493 0.393374 0.003202 N\n0.697507 0.606626 0.996798 N\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"Ir",
"N"
],
"chemical_system": "Ba-Ir-N",
"density": 7.4952398606157455,
"density_atomic": 0.05162748421446746,
"volume": 1084.6935668483966,
"volume_molar": 11.664602394691988,
"formula_full": "Ba16 Ir12 N28",
"formula_reduced": "Ba4Ir3N7",
"formula_anonymous": "A3B4C7",
"energy": -385.90467858,
"energy_per_atom": -6.891154974642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.79667858,
"band_gap": 0.0743999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.717000Z",
"spacegroup": 13
},
{
"id": "mp-1246507",
"created_at": "2022-09-04T14:45:25.468269Z",
"structure_string": "Ba8 Ir2 N8\n1.0\n7.436046 -0.040145 0.661884\n2.675297 6.437489 -0.267398\n2.889400 2.027498 9.169913\nBa Ir N\n8 2 8\ndirect\n0.807774 0.611250 0.156632 Ba\n0.192226 0.388750 0.843368 Ba\n0.692832 0.186689 0.025511 Ba\n0.307168 0.813311 0.974489 Ba\n0.767530 0.453698 0.639745 Ba\n0.232470 0.546302 0.360255 Ba\n0.232776 0.941078 0.557731 Ba\n0.767224 0.058922 0.442269 Ba\n0.801069 0.829117 0.789892 Ir\n0.198931 0.170883 0.210108 Ir\n0.988075 0.717025 0.600205 N\n0.011925 0.282975 0.399795 N\n0.001931 0.836206 0.869209 N\n0.998069 0.163794 0.130791 N\n0.740442 0.570223 0.901164 N\n0.259558 0.429777 0.098836 N\n0.407013 0.927677 0.228680 N\n0.592987 0.072323 0.771320 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Ir",
"N"
],
"chemical_system": "Ba-Ir-N",
"density": 6.08505287304247,
"density_atomic": 0.04135222370703836,
"volume": 435.2849347962951,
"volume_molar": 14.56303971139284,
"formula_full": "Ba8 Ir2 N8",
"formula_reduced": "Ba4IrN4",
"formula_anonymous": "AB4C4",
"energy": -107.46407706,
"energy_per_atom": -5.970226503333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.57607706,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.684000Z",
"spacegroup": 2
},
{
"id": "mp-1247077",
"created_at": "2022-09-04T14:40:08.167999Z",
"structure_string": "Ba4 Ir4 N8\n1.0\n7.405280 0.245778 0.000000\n12.106516 5.972641 0.000000\n0.000000 0.000000 7.686112\nBa Ir N\n4 4 8\ndirect\n0.000000 0.139001 0.583831 Ba\n0.000000 0.860999 0.416169 Ba\n0.000000 0.360999 0.083831 Ba\n0.000000 0.639001 0.916169 Ba\n0.000000 0.411431 0.633041 Ir\n0.000000 0.588569 0.366959 Ir\n0.000000 0.088569 0.133041 Ir\n0.000000 0.911431 0.866959 Ir\n0.000000 0.170183 0.947996 N\n0.000000 0.829817 0.052004 N\n0.000000 0.329817 0.447996 N\n0.000000 0.670183 0.552004 N\n0.500000 0.712740 0.750000 N\n0.500000 0.787260 0.250000 N\n0.500000 0.287260 0.250000 N\n0.500000 0.212740 0.750000 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Ir",
"N"
],
"chemical_system": "Ba-Ir-N",
"density": 7.490083859806531,
"density_atomic": 0.050460529496575174,
"volume": 317.07951065170533,
"volume_molar": 11.934359032853056,
"formula_full": "Ba4 Ir4 N8",
"formula_reduced": "BaIrN2",
"formula_anonymous": "ABC2",
"energy": -114.21174637,
"energy_per_atom": -7.138234148125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.32374637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6532884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.943000Z",
"spacegroup": 64
},
{
"id": "mp-1246471",
"created_at": "2022-09-04T14:46:25.710419Z",
"structure_string": "Ba6 Ir6 N10\n1.0\n7.133095 -0.234579 -0.568304\n-1.124795 7.943678 0.231391\n-3.118537 -2.977881 8.051444\nBa Ir N\n6 6 10\ndirect\n0.735352 0.429775 0.637630 Ba\n0.264648 0.570225 0.362370 Ba\n0.600262 0.850772 0.852678 Ba\n0.399738 0.149228 0.147322 Ba\n0.751083 0.700678 0.250770 Ba\n0.248917 0.299322 0.749230 Ba\n0.757154 0.314386 0.967916 Ir\n0.242846 0.685614 0.032084 Ir\n0.745416 0.010832 0.581133 Ir\n0.254584 0.989168 0.418867 Ir\n0.035581 0.830798 0.674399 Ir\n0.964419 0.169202 0.325601 Ir\n0.759283 0.146789 0.790544 N\n0.240717 0.853211 0.209456 N\n0.719817 0.752659 0.592761 N\n0.280183 0.247341 0.407239 N\n0.679537 0.513349 0.916992 N\n0.320463 0.486651 0.083008 N\n0.223440 0.928542 0.593764 N\n0.776560 0.071458 0.406236 N\n0.169157 0.699172 0.813264 N\n0.830843 0.300828 0.186736 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Ir",
"N"
],
"chemical_system": "Ba-Ir-N",
"density": 7.933064074611395,
"density_atomic": 0.04963931608719705,
"volume": 443.19708114742195,
"volume_molar": 12.131796395867806,
"formula_full": "Ba6 Ir6 N10",
"formula_reduced": "Ba3Ir3N5",
"formula_anonymous": "A3B3C5",
"energy": -155.03721928000002,
"energy_per_atom": -7.047146330909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.42721928,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.022000Z",
"spacegroup": 2
},
{
"id": "mp-1029626",
"created_at": "2022-09-04T14:43:11.260810Z",
"structure_string": "Ba6 Ir2 N6\n1.0\n8.171190 0.000260 0.000000\n-4.085369 7.078582 0.000000\n0.000000 0.000000 5.683512\nBa Ir N\n6 2 6\ndirect\n0.901173 0.635468 0.250000 Ba\n0.734201 0.098733 0.250000 Ba\n0.364595 0.265787 0.250000 Ba\n0.098827 0.364532 0.750000 Ba\n0.265799 0.901267 0.750000 Ba\n0.635405 0.734213 0.750000 Ba\n0.666591 0.333344 0.750000 Ir\n0.333409 0.666656 0.250000 Ir\n0.885541 0.575137 0.750000 N\n0.689567 0.114412 0.750000 N\n0.424919 0.310393 0.750000 N\n0.114459 0.424863 0.250000 N\n0.310433 0.885588 0.250000 N\n0.575081 0.689607 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Ir",
"N"
],
"chemical_system": "Ba-Ir-N",
"density": 6.52832667265214,
"density_atomic": 0.0425864758577513,
"volume": 328.74286303387123,
"volume_molar": 14.140969964538382,
"formula_full": "Ba6 Ir2 N6",
"formula_reduced": "Ba3IrN3",
"formula_anonymous": "AB3C3",
"energy": -87.30013099,
"energy_per_atom": -6.235723642142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.13413099,
"band_gap": 0.3041,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.4845868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.062000Z",
"spacegroup": 176
},
{
"id": "mp-1228074",
"created_at": "2022-09-04T14:40:20.457500Z",
"structure_string": "Ba3 Mn2 Ir1 O9\n1.0\n-2.920823 -5.059013 0.000000\n2.920823 -5.059013 0.000000\n2.920823 1.686338 7.344840\nBa Mn Ir O\n3 2 1 9\ndirect\n0.000000 0.000000 0.000000 Ba\n0.559528 0.220236 0.339291 Ba\n0.440472 0.779764 0.660709 Ba\n0.244127 0.377936 0.866191 Mn\n0.755873 0.622064 0.133809 Mn\n0.000000 0.500000 0.500000 Ir\n0.582542 0.708729 0.332977 O\n0.041706 0.708729 0.332977 O\n0.041706 0.249565 0.332977 O\n0.417458 0.291271 0.667023 O\n0.958294 0.291271 0.667023 O\n0.958294 0.750435 0.667023 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-Mn-O",
"density": 6.564290349265002,
"density_atomic": 0.06910474816377084,
"volume": 217.06178516780943,
"volume_molar": 8.714510825982858,
"formula_full": "Ba3 Mn2 Ir1 O9",
"formula_reduced": "Ba3Mn2IrO9",
"formula_anonymous": "AB2C3D9",
"energy": -112.0449544,
"energy_per_atom": -7.469663626666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.5259544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.2766782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.402000Z",
"spacegroup": 166
},
{
"id": "mp-1228263",
"created_at": "2022-09-04T14:41:22.741708Z",
"structure_string": "Ba6 Mg2 Ir2 Ru2 O18\n1.0\n2.916272 -5.051131 0.000000\n2.916272 5.051131 0.000000\n0.000000 0.000000 14.446974\nBa Mg Ir Ru O\n6 2 2 2 18\ndirect\n0.666667 0.333333 0.588797 Ba\n0.333333 0.666667 0.411203 Ba\n0.333333 0.666667 0.088016 Ba\n0.666667 0.333333 0.911984 Ba\n0.000000 0.000000 0.249412 Ba\n0.000000 0.000000 0.750588 Ba\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.845399 Ir\n0.666667 0.333333 0.154601 Ir\n0.666667 0.333333 0.346918 Ru\n0.333333 0.666667 0.653082 Ru\n0.339221 0.169610 0.082002 O\n0.830390 0.169610 0.082002 O\n0.830390 0.660779 0.082002 O\n0.660779 0.830390 0.917998 O\n0.169610 0.830390 0.917998 O\n0.169610 0.339221 0.917998 O\n0.659440 0.829720 0.583181 O\n0.170280 0.829720 0.583181 O\n0.170280 0.340560 0.583181 O\n0.340560 0.170280 0.416819 O\n0.829720 0.170280 0.416819 O\n0.829720 0.659440 0.416819 O\n0.965760 0.482880 0.249515 O\n0.517120 0.482880 0.249515 O\n0.517120 0.034240 0.249515 O\n0.034240 0.517120 0.750485 O\n0.482880 0.517120 0.750485 O\n0.482880 0.965760 0.750485 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"Ir",
"Ru",
"O"
],
"chemical_system": "Ba-Ir-Mg-O-Ru",
"density": 6.816352857774816,
"density_atomic": 0.07048516290015884,
"volume": 425.6214891990041,
"volume_molar": 8.543841728124075,
"formula_full": "Ba6 Mg2 Ir2 Ru2 O18",
"formula_reduced": "Ba3MgIrRuO9",
"formula_anonymous": "ABCD3E9",
"energy": -211.30709226,
"energy_per_atom": -7.043569742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.94109226,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9887054,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.349000Z",
"spacegroup": 164
},
{
"id": "mp-1234098",
"created_at": "2022-09-04T14:42:12.189130Z",
"structure_string": "Ba6 Mg1 Ir6 O18\n1.0\n5.762641 0.027049 -0.120070\n-2.848917 5.009235 -0.120070\n-0.126324 -0.218347 15.163642\nBa Mg Ir O\n6 1 6 18\ndirect\n0.998897 0.001103 0.750000 Ba\n0.012746 0.987254 0.250000 Ba\n0.342704 0.676691 0.897162 Ba\n0.323309 0.657296 0.602838 Ba\n0.708444 0.374871 0.054274 Ba\n0.625129 0.291556 0.445726 Ba\n0.681310 0.318690 0.250000 Mg\n0.032462 0.034752 0.000641 Ir\n0.965248 0.967538 0.499359 Ir\n0.369714 0.695320 0.151849 Ir\n0.304680 0.630286 0.348151 Ir\n0.668818 0.337379 0.842394 Ir\n0.662621 0.331182 0.657606 Ir\n0.073382 0.254621 0.403316 O\n0.745379 0.926619 0.096684 O\n0.859446 0.685885 0.593612 O\n0.314115 0.140555 0.906388 O\n0.246988 0.946978 0.094706 O\n0.053022 0.753012 0.405294 O\n0.817198 0.128543 0.910471 O\n0.871457 0.182802 0.589529 O\n0.571345 0.768408 0.454104 O\n0.231592 0.428655 0.045896 O\n0.327738 0.149242 0.572153 O\n0.850758 0.672262 0.927847 O\n0.514636 0.485364 0.750000 O\n0.490939 0.509061 0.250000 O\n0.516312 0.039181 0.745737 O\n0.960819 0.483688 0.754263 O\n0.489916 0.954045 0.270507 O\n0.045955 0.510084 0.229493 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-Mg-O",
"density": 8.668515906120287,
"density_atomic": 0.07068148398825863,
"volume": 438.58728270546237,
"volume_molar": 8.520110812897444,
"formula_full": "Ba6 Mg1 Ir6 O18",
"formula_reduced": "Ba6Mg(IrO3)6",
"formula_anonymous": "AB6C6D18",
"energy": -214.15294778,
"energy_per_atom": -6.908159605806452,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.78694778,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9139299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.015000Z",
"spacegroup": 5
}
]
}