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{
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"results": [
{
"id": "jvasp-22383",
"created_at": "2022-09-04T14:38:33.850769Z",
"updated_at": "2022-09-04T14:38:33.850792Z",
"structure_string": "Ba4 P4 Ir4\n1.0\n6.549196 0.000000 -0.000000\n-0.000000 6.549196 -0.000000\n0.000000 0.000000 6.549196\nBa P Ir\n4 4 4\ndirect\n0.626162 0.373838 0.873839 Ba\n0.373838 0.873839 0.626162 Ba\n0.126162 0.126162 0.126162 Ba\n0.873839 0.626162 0.373838 Ba\n0.155452 0.344549 0.655452 P\n0.655452 0.155452 0.344549 P\n0.344549 0.655452 0.155452 P\n0.844549 0.844549 0.844549 P\n0.595688 0.904313 0.095688 Ir\n0.095688 0.595688 0.904313 Ir\n0.404313 0.404313 0.404313 Ir\n0.904313 0.095688 0.595688 Ir\n",
"nsites": 12,
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"volume": 280.90790687155476,
"volume_molar": 14.097224631478952,
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{
"id": "jvasp-16406",
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"updated_at": "2022-09-04T14:38:17.545869Z",
"structure_string": "Ba1 P2 Ir2\n1.0\n3.831631 0.000000 -1.147449\n-0.343623 3.816191 -1.147449\n-0.002734 -0.002992 6.962002\nBa P Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.647383 0.647382 0.294764 P\n0.352619 0.352618 0.705236 P\n0.750001 0.250000 0.500000 Ir\n0.250001 0.750000 0.500000 Ir\n",
"nsites": 5,
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},
{
"id": "jvasp-113041",
"created_at": "2022-09-04T14:38:43.670326Z",
"updated_at": "2022-09-04T14:38:43.670337Z",
"structure_string": "Ba6 Zr2 Ir4 O18\n1.0\n5.849788 0.000000 0.000000\n-2.924894 5.066064 0.000000\n-0.000000 -0.000000 14.547022\nBa Zr Ir O\n6 2 4 18\ndirect\n0.333334 0.666666 0.093544 Ba\n0.666667 0.333333 0.906456 Ba\n0.666667 0.333333 0.593544 Ba\n0.333334 0.666666 0.406456 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.333334 0.666666 0.839280 Ir\n0.666667 0.333333 0.160720 Ir\n0.666667 0.333333 0.339280 Ir\n0.333334 0.666666 0.660720 Ir\n0.017058 0.508528 0.750000 O\n0.982943 0.491471 0.250000 O\n0.491472 0.982941 0.750000 O\n0.508529 0.017058 0.250000 O\n0.169135 0.830864 0.918165 O\n0.830865 0.169135 0.081834 O\n0.661731 0.830864 0.918165 O\n0.830865 0.169135 0.418166 O\n0.661731 0.830864 0.581834 O\n0.169135 0.830864 0.581834 O\n0.169135 0.338270 0.918165 O\n0.338270 0.169135 0.418166 O\n0.830866 0.661729 0.081834 O\n0.508529 0.491471 0.250000 O\n0.830866 0.661729 0.418166 O\n0.169135 0.338270 0.581834 O\n0.338270 0.169135 0.081834 O\n0.491472 0.508528 0.750000 O\n",
"nsites": 30,
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"elements": [
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"O"
],
"chemical_system": "Ba-Ir-O-Zr",
"density": 7.947301270672153,
"density_atomic": 0.06958832127606236,
"volume": 431.106821516611,
"volume_molar": 8.653953205897427,
"formula_full": "Ba6 Zr2 Ir4 O18",
"formula_reduced": "Ba3ZrIr2O9",
"formula_anonymous": "AB2C3D9",
"energy_above_hull": 2.696693074,
"spacegroup": 194
},
{
"id": "jvasp-21786",
"created_at": "2022-09-04T14:38:13.086420Z",
"updated_at": "2022-09-04T14:38:13.086441Z",
"structure_string": "Ba2 Tb1 Ir1 O6\n1.0\n5.166507 0.000000 2.982883\n1.722169 4.871029 2.982883\n0.000000 0.000000 5.965768\nTb Ba Ir O\n1 2 1 6\ndirect\n0.500000 0.500000 0.499999 Tb\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750000 0.749999 Ba\n0.000000 0.000000 0.000000 Ir\n0.235521 0.764479 0.764478 O\n0.235521 0.764479 0.235521 O\n0.764479 0.235521 0.764478 O\n0.235521 0.235521 0.764479 O\n0.764479 0.235521 0.235520 O\n0.764479 0.764479 0.235520 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Ba-Ir-O-Tb",
"density": 7.983209296690485,
"density_atomic": 0.06660639098664367,
"volume": 150.13574301008535,
"volume_molar": 9.041385775139203,
"formula_full": "Ba2 Tb1 Ir1 O6",
"formula_reduced": "Ba2TbIrO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.140384244,
"spacegroup": 225
},
{
"id": "jvasp-10484",
"created_at": "2022-09-04T14:36:36.311018Z",
"updated_at": "2022-09-04T14:36:36.311039Z",
"structure_string": "Ba2 Sr1 Ir1 O6\n1.0\n5.298951 0.018398 3.030235\n1.766472 4.995878 3.030235\n0.025923 0.018398 6.104141\nBa Sr Ir O\n2 1 1 6\ndirect\n0.249985 0.249986 0.249985 Ba\n0.750013 0.750016 0.750013 Ba\n0.000000 0.000000 0.000000 Sr\n0.499999 0.500001 0.499999 Ir\n0.274636 0.274637 0.725383 O\n0.274636 0.725383 0.274636 O\n0.725382 0.274637 0.274636 O\n0.274616 0.725364 0.725363 O\n0.725363 0.274618 0.725363 O\n0.725363 0.725364 0.274616 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-Ir-O-Sr",
"density": 6.717073853944865,
"density_atomic": 0.06218593051571901,
"volume": 160.80807856484927,
"volume_molar": 9.684088844626611,
"formula_full": "Ba2 Sr1 Ir1 O6",
"formula_reduced": "Ba2SrIrO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.933226035,
"spacegroup": 225
},
{
"id": "jvasp-122088",
"created_at": "2022-09-04T14:38:53.152156Z",
"updated_at": "2022-09-04T14:38:53.152183Z",
"structure_string": "Ba6 Sm2 Ir4 O18\n1.0\n5.968171 0.000000 0.000000\n-2.984085 5.168587 0.000000\n-0.000000 -0.000000 14.835444\nBa Sm Ir O\n6 2 4 18\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.595626 Ba\n0.666666 0.333333 0.404374 Ba\n0.666666 0.333333 0.095626 Ba\n0.333333 0.666667 0.904374 Ba\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.165346 Ir\n0.666666 0.333333 0.834653 Ir\n0.666666 0.333333 0.665346 Ir\n0.333333 0.666667 0.334653 Ir\n0.177456 0.822544 0.411081 O\n0.354912 0.177456 0.588919 O\n0.822543 0.645089 0.588919 O\n0.822543 0.177456 0.588919 O\n0.354912 0.177456 0.911081 O\n0.822543 0.645089 0.911081 O\n0.822543 0.177456 0.911081 O\n0.645088 0.822544 0.088919 O\n0.014755 0.507378 0.250000 O\n0.177456 0.822544 0.088919 O\n0.985244 0.492622 0.750000 O\n0.507378 0.014756 0.750000 O\n0.507377 0.492622 0.750000 O\n0.177456 0.354912 0.411081 O\n0.492622 0.985245 0.250000 O\n0.492622 0.507378 0.250000 O\n0.177456 0.354912 0.088919 O\n0.645088 0.822544 0.411081 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Sm",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-O-Sm",
"density": 7.915866862494184,
"density_atomic": 0.06555527102125888,
"volume": 457.6291049162365,
"volume_molar": 9.186356285594613,
"formula_full": "Ba6 Sm2 Ir4 O18",
"formula_reduced": "Ba3SmIr2O9",
"formula_anonymous": "AB2C3D9",
"energy_above_hull": null,
"spacegroup": 194
},
{
"id": "jvasp-21589",
"created_at": "2022-09-04T14:37:05.040906Z",
"updated_at": "2022-09-04T14:37:05.040929Z",
"structure_string": "Ba4 Sc2 Ir2 O12\n1.0\n-0.000000 5.804611 -0.000050\n5.804663 -0.000000 -0.000000\n0.000000 -5.804429 -8.208890\nBa Sc Ir O\n4 2 2 12\ndirect\n0.250001 0.500024 0.749990 Ba\n0.749999 0.499975 0.250010 Ba\n0.749999 0.000024 0.750010 Ba\n0.250001 -0.000024 0.249990 Ba\n0.000000 0.500000 -0.000000 Sc\n-0.000000 -0.000000 0.500000 Sc\n0.500000 0.000000 -0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.743407 0.256629 0.500007 O\n0.256593 0.756629 -0.000007 O\n0.256596 0.243396 0.999971 O\n0.743404 0.743395 0.500029 O\n0.743404 0.756604 0.000029 O\n0.256644 -0.000010 0.756613 O\n0.743356 0.000010 0.243387 O\n0.256644 0.500010 0.256613 O\n0.743407 0.243371 0.000007 O\n0.743356 0.499989 0.743387 O\n0.256596 0.256604 0.499971 O\n0.256593 0.743371 0.499993 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Sc",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-O-Sc",
"density": 7.298258351696776,
"density_atomic": 0.07230907114657055,
"volume": 276.5904703638079,
"volume_molar": 8.328333727027298,
"formula_full": "Ba4 Sc2 Ir2 O12",
"formula_reduced": "Ba2ScIrO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.278112929,
"spacegroup": 225
},
{
"id": "jvasp-116715",
"created_at": "2022-09-04T14:38:44.133760Z",
"updated_at": "2022-09-04T14:38:44.133777Z",
"structure_string": "Ba6 Zn2 Ru2 Ir2 O18\n1.0\n5.816679 0.000000 0.000000\n-2.908340 5.037391 0.000000\n-0.000000 -0.000000 14.261742\nBa Zn Ru Ir O\n6 2 2 2 18\ndirect\n0.000000 0.000000 0.249119 Ba\n0.000000 0.000000 0.750881 Ba\n0.333333 0.666666 0.587180 Ba\n0.666667 0.333333 0.412820 Ba\n0.666667 0.333333 0.085759 Ba\n0.333333 0.666666 0.914241 Ba\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.666667 0.333333 0.657729 Ru\n0.333333 0.666666 0.342271 Ru\n0.333333 0.666666 0.161059 Ir\n0.666667 0.333333 0.838941 Ir\n0.172768 0.827232 0.415932 O\n0.345536 0.172768 0.584068 O\n0.827232 0.654464 0.584068 O\n0.827232 0.172768 0.584068 O\n0.342777 0.171388 0.915939 O\n0.828612 0.657222 0.915939 O\n0.828612 0.171388 0.915939 O\n0.657223 0.828612 0.084061 O\n0.019764 0.509882 0.251677 O\n0.171388 0.828612 0.084061 O\n0.980236 0.490118 0.748323 O\n0.509882 0.019764 0.748323 O\n0.509882 0.490118 0.748323 O\n0.172768 0.345536 0.415932 O\n0.490118 0.980236 0.251677 O\n0.490118 0.509882 0.251677 O\n0.171388 0.342777 0.084061 O\n0.654464 0.827232 0.415932 O\n",
"nsites": 30,
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"elements": [
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"Zn",
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"O"
],
"chemical_system": "Ba-Ir-O-Ru-Zn",
"density": 7.269272558575496,
"density_atomic": 0.0717906556610185,
"volume": 417.88168284259945,
"volume_molar": 8.38847438367937,
"formula_full": "Ba6 Zn2 Ru2 Ir2 O18",
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"formula_anonymous": "ABCD3E9",
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"spacegroup": 164
},
{
"id": "jvasp-57438",
"created_at": "2022-09-04T14:37:28.100253Z",
"updated_at": "2022-09-04T14:37:28.100273Z",
"structure_string": "Ba4 Pr2 Ir2 O12\n1.0\n6.085285 -0.000000 0.000000\n0.000000 6.085285 -0.000000\n-0.000000 -0.000000 8.613992\nBa Pr Ir O\n4 2 2 12\ndirect\n0.500000 0.000000 0.250000 Ba\n0.500000 0.000000 0.750000 Ba\n0.000000 0.500000 0.750000 Ba\n0.000000 0.500000 0.250000 Ba\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.740015 0.279964 0.500000 O\n0.259985 0.720036 0.500000 O\n0.500000 0.500000 0.730105 O\n0.000000 0.000000 0.230105 O\n0.279964 0.259985 0.500000 O\n0.500000 0.500000 0.269895 O\n0.220036 0.759986 0.000000 O\n0.000000 0.000000 0.769895 O\n0.759986 0.779965 0.000000 O\n0.779965 0.240015 0.000000 O\n0.720036 0.740015 0.500000 O\n0.240015 0.220036 0.000000 O\n",
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],
"chemical_system": "Ba-Ir-O-Pr",
"density": 7.327345155509714,
"density_atomic": 0.06269944343555899,
"volume": 318.98209783242385,
"volume_molar": 9.604775465334738,
"formula_full": "Ba4 Pr2 Ir2 O12",
"formula_reduced": "Ba2PrIrO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.182065389,
"spacegroup": 128
},
{
"id": "jvasp-21144",
"created_at": "2022-09-04T14:37:47.894533Z",
"updated_at": "2022-09-04T14:37:47.894550Z",
"structure_string": "Ba2 Pr1 Ir1 O6\n1.0\n5.272053 0.000000 3.043822\n1.757351 4.970540 3.043822\n0.000000 0.000000 6.087643\nBa Pr Ir O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750000 0.749999 Ba\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Ir\n0.269907 0.730092 0.730092 O\n0.269907 0.730092 0.269907 O\n0.730092 0.269908 0.730092 O\n0.269907 0.269908 0.730092 O\n0.730092 0.269908 0.269907 O\n0.730092 0.730092 0.269907 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ba-Ir-O-Pr",
"density": 7.325722223767193,
"density_atomic": 0.06268555615239839,
"volume": 159.5263823724948,
"volume_molar": 9.606903295807463,
"formula_full": "Ba2 Pr1 Ir1 O6",
"formula_reduced": "Ba2PrIrO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.182076389,
"spacegroup": 225
},
{
"id": "jvasp-50043",
"created_at": "2022-09-04T14:37:35.070445Z",
"updated_at": "2022-09-04T14:37:35.070465Z",
"structure_string": "Ba2 Ir1 O4\n1.0\n-2.025189 2.025189 6.733150\n2.025189 -2.025189 6.733150\n2.025189 2.025189 -6.733150\nBa Ir O\n2 1 4\ndirect\n0.354620 0.354620 0.000000 Ba\n0.645380 0.645380 0.000000 Ba\n0.000000 0.000000 0.000000 Ir\n0.500000 0.000000 0.500000 O\n0.155103 0.155103 0.000000 O\n0.844897 0.844897 0.000000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 7,
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"elements": [
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],
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"volume": 110.46110939572942,
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"formula_full": "Ba2 Ir1 O4",
"formula_reduced": "Ba2IrO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.9450210057142856,
"spacegroup": 139
},
{
"id": "jvasp-97784",
"created_at": "2022-09-04T14:35:56.740934Z",
"updated_at": "2022-09-04T14:35:56.740957Z",
"structure_string": "Ba8 Ir6 O20\n1.0\n5.798186 0.007907 0.000000\n-2.823537 6.788276 0.000000\n0.000000 0.000000 13.281229\nBa Ir O\n8 6 20\ndirect\n0.263720 0.518350 0.387259 Ba\n0.965079 0.917038 0.362693 Ba\n0.534923 0.082963 0.862693 Ba\n0.034922 0.082963 0.637307 Ba\n0.465078 0.917038 0.137307 Ba\n0.736280 0.481651 0.612741 Ba\n0.763721 0.518350 0.112741 Ba\n0.236280 0.481651 0.887259 Ba\n0.631646 0.243565 0.349591 Ir\n0.000000 0.000000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.131645 0.243565 0.150409 Ir\n0.368355 0.756436 0.650409 Ir\n0.868355 0.756436 0.849591 Ir\n0.838930 0.227503 0.475391 O\n0.661071 0.772498 0.975391 O\n0.526472 0.073694 0.651290 O\n0.067551 0.766840 0.725690 O\n0.026471 0.073693 0.848710 O\n0.338930 0.227503 0.024609 O\n0.161071 0.772498 0.524609 O\n0.135347 0.787425 0.959954 O\n0.364653 0.212576 0.459954 O\n0.864653 0.212576 0.040046 O\n0.635348 0.787425 0.540046 O\n0.728107 0.465572 0.846053 O\n0.771894 0.534429 0.346053 O\n0.271893 0.534429 0.153948 O\n0.228107 0.465572 0.653948 O\n0.567551 0.766840 0.774310 O\n0.932450 0.233162 0.274310 O\n0.432449 0.233161 0.225690 O\n0.473529 0.926307 0.348710 O\n0.973529 0.926308 0.151290 O\n",
"nsites": 34,
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"elements": [
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],
"chemical_system": "Ba-Ir-O",
"density": 8.165222385281163,
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"volume": 523.0415274814195,
"volume_molar": 9.264205005348579,
"formula_full": "Ba8 Ir6 O20",
"formula_reduced": "Ba4Ir3O10",
"formula_anonymous": "A3B4C10",
"energy_above_hull": 2.6108871870588235,
"spacegroup": 14
}
]
}