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{
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"results": [
{
"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,
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"density": 6.52832667265214,
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"volume": 328.74286303387123,
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"formula_full": "Ba6 Ir2 N6",
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"updated_at": "2021-11-28T01:36:05.062000Z",
"spacegroup": 176
},
{
"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,
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"elements": [
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],
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"density": 8.312294314922845,
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"volume": 340.582962362531,
"volume_molar": 11.394658554471912,
"formula_full": "Ba6 Ir4 N8",
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"formula_anonymous": "A2B3C4",
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"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": [
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"Ir",
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],
"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,
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"energy_uncorrected": -155.48780861,
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"updated_at": "2021-11-28T01:34:29.436000Z",
"spacegroup": 64
},
{
"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": [
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"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,
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"energy_uncorrected": -230.38951013,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.765000Z",
"spacegroup": 52
},
{
"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": [
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"Ir",
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],
"chemical_system": "Ba-Ir-N",
"density": 6.08505287304247,
"density_atomic": 0.04135222370703836,
"volume": 435.2849347962951,
"volume_molar": 14.56303971139284,
"formula_full": "Ba8 Ir2 N8",
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"energy": -107.46407706,
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"updated_at": "2021-11-28T01:36:54.684000Z",
"spacegroup": 2
},
{
"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",
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"elements": [
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],
"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,
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"updated_at": "2021-11-28T01:35:01.717000Z",
"spacegroup": 13
},
{
"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,
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"elements": [
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"volume": 443.19708114742195,
"volume_molar": 12.131796395867806,
"formula_full": "Ba6 Ir6 N10",
"formula_reduced": "Ba3Ir3N5",
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"energy": -155.03721928000002,
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"updated_at": "2021-11-28T01:37:33.022000Z",
"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,
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"elements": [
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"density": 7.490083859806531,
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"volume": 317.07951065170533,
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"formula_full": "Ba4 Ir4 N8",
"formula_reduced": "BaIrN2",
"formula_anonymous": "ABC2",
"energy": -114.21174637,
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"updated_at": "2021-11-28T01:34:49.943000Z",
"spacegroup": 64
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{
"id": "mp-13545",
"created_at": "2022-09-04T14:43:01.559585Z",
"structure_string": "Ba1 Ir1 F6\n1.0\n3.298330 -3.806835 0.000000\n3.298330 3.806835 0.000000\n-1.095408 0.000000 4.916407\nBa Ir F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ir\n0.260374 0.302100 0.929659 F\n0.739626 0.697900 0.070341 F\n0.070341 0.739626 0.697900 F\n0.697900 0.070341 0.739626 F\n0.929659 0.260374 0.302100 F\n0.302100 0.929659 0.260374 F\n",
"nsites": 8,
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"elements": [
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],
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"volume": 123.46276032236923,
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"formula_full": "Ba1 Ir1 F6",
"formula_reduced": "BaIrF6",
"formula_anonymous": "ABC6",
"energy": -44.41123708,
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"updated_at": "2021-11-28T01:36:00.831000Z",
"spacegroup": 148
},
{
"id": "mp-1206411",
"created_at": "2022-09-04T14:42:03.828515Z",
"structure_string": "Ba3 Ir1 F6\n1.0\n0.117134 1.065701 -6.463673\n-4.129597 -7.371676 0.473949\n-2.261698 6.232177 -0.706337\nBa Ir F\n3 1 6\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ir\n0.773783 0.139075 0.354249 F\n0.226217 0.860925 0.645751 F\n0.733076 0.728183 0.521205 F\n0.266924 0.271817 0.478795 F\n0.183824 0.742085 0.992645 F\n0.816176 0.257915 0.007355 F\n",
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