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{
"id": "jvasp-119212",
"created_at": "2022-09-04T14:38:51.778771Z",
"updated_at": "2022-09-04T14:38:51.778805Z",
"structure_string": "Ba6 Ho4 Mo2 O18\n1.0\n6.045740 0.012579 0.039685\n3.052708 5.218438 0.039685\n0.015429 0.008871 14.764652\nBa Ho Mo O\n6 4 2 18\ndirect\n0.666828 0.665234 0.087465 Ba\n0.002023 -0.002023 0.750000 Ba\n0.334766 0.333172 0.412534 Ba\n0.333172 0.334766 0.912534 Ba\n0.665234 0.666828 0.587465 Ba\n-0.002022 0.002022 0.250000 Ba\n0.333937 0.331278 0.666735 Ho\n0.666063 0.668722 0.333264 Ho\n0.331278 0.333937 0.166735 Ho\n0.668722 0.666063 0.833264 Ho\n0.000000 -0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.806994 0.323050 0.935424 O\n0.854461 0.843912 0.924082 O\n0.843912 0.854461 0.424082 O\n0.482501 0.517499 0.750000 O\n0.145540 0.156089 0.075917 O\n0.434947 0.026711 0.262781 O\n0.109647 0.712007 0.582978 O\n0.193007 0.676951 0.064575 O\n0.676951 0.193007 0.564575 O\n0.565053 0.973289 0.737218 O\n0.712006 0.109647 0.082978 O\n0.323050 0.806994 0.435424 O\n0.026712 0.434947 0.762781 O\n0.156089 0.145540 0.575917 O\n0.287994 0.890354 0.917021 O\n0.973289 0.565053 0.237218 O\n0.890354 0.287994 0.417021 O\n0.517499 0.482501 0.250000 O\n",
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{
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"structure_string": "Ba6 Ho2 Ru2 Ir2 O18\n1.0\n5.915939 0.000000 0.000000\n-2.957970 5.123353 0.000000\n-0.000000 -0.000000 14.580156\nBa Ho Ru Ir O\n6 2 2 2 18\ndirect\n0.000000 0.000000 0.749754 Ba\n0.000000 0.000000 0.249754 Ba\n0.666667 0.333333 0.408169 Ba\n0.333333 0.666666 0.594048 Ba\n0.333333 0.666666 0.908169 Ba\n0.666667 0.333333 0.094047 Ba\n0.000000 0.000000 0.500232 Ho\n0.000000 0.000000 0.000232 Ho\n0.666667 0.333333 0.836945 Ru\n0.333333 0.666666 0.336945 Ru\n0.333333 0.666666 0.164376 Ir\n0.666667 0.333333 0.664376 Ir\n0.491145 0.982289 0.251271 O\n0.982290 0.491145 0.751271 O\n0.508855 0.491145 0.751271 O\n0.508855 0.017710 0.751271 O\n0.350663 0.175331 0.585597 O\n0.824669 0.175331 0.585597 O\n0.824668 0.649337 0.585597 O\n0.647533 0.823766 0.411967 O\n0.352467 0.176233 0.911967 O\n0.176233 0.352467 0.411967 O\n0.649337 0.824668 0.085597 O\n0.175331 0.824668 0.085597 O\n0.175331 0.350663 0.085597 O\n0.491145 0.508855 0.251271 O\n0.823767 0.176233 0.911967 O\n0.823766 0.647533 0.911967 O\n0.176233 0.823766 0.411967 O\n0.017710 0.508855 0.251271 O\n",
"nsites": 30,
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"elements": [
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"density_atomic": 0.0678861402185348,
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"formula_full": "Ba6 Ho2 Ru2 Ir2 O18",
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{
"id": "jvasp-120545",
"created_at": "2022-09-04T14:38:52.441104Z",
"updated_at": "2022-09-04T14:38:52.441141Z",
"structure_string": "Ba6 Ho2 Al2 Rh2 O15\n1.0\n5.897354 -0.007806 0.000000\n-2.937903 5.113470 0.000000\n-0.000000 -0.000000 14.793368\nBa Ho Al Rh O\n6 2 2 2 15\ndirect\n0.329753 0.670247 0.187482 Ba\n0.329753 0.670247 0.812518 Ba\n0.014153 0.985847 -0.000000 Ba\n0.660760 0.339239 0.646989 Ba\n0.660760 0.339239 0.353011 Ba\n0.986309 0.013689 0.500000 Ba\n0.994790 0.005209 0.248105 Ho\n0.994790 0.005209 0.751895 Ho\n0.663542 0.336457 0.885564 Al\n0.663542 0.336457 0.114436 Al\n0.323683 0.676317 0.584003 Rh\n0.323683 0.676317 0.415998 Rh\n0.618483 0.381516 -0.000000 O\n0.170697 0.351778 0.660925 O\n0.648222 0.829303 0.660925 O\n0.167580 0.832420 0.668842 O\n0.170697 0.351778 0.339076 O\n0.648222 0.829303 0.339076 O\n0.834064 0.165935 0.138012 O\n0.348282 0.162243 0.838524 O\n0.834064 0.165935 0.861988 O\n0.837756 0.651717 0.838524 O\n0.348282 0.162243 0.161476 O\n0.002841 0.529062 0.500000 O\n0.837756 0.651717 0.161476 O\n0.167580 0.832420 0.331159 O\n0.470938 0.997159 0.500000 O\n",
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{
"id": "jvasp-34379",
"created_at": "2022-09-04T14:38:29.786259Z",
"updated_at": "2022-09-04T14:38:29.786287Z",
"structure_string": "Ba6 Hf5 S16\n1.0\n4.965876 0.005309 -0.442689\n-0.044797 4.965678 -0.442689\n-0.005258 -0.005313 28.019596\nBa Hf S\n6 5 16\ndirect\n0.717911 0.717913 0.435840 Ba\n0.367313 0.367314 0.734642 Ba\n0.544432 0.544432 0.088903 Ba\n0.632687 0.632688 0.265358 Ba\n0.455568 0.455569 0.911097 Ba\n0.282089 0.282089 0.564160 Ba\n0.090220 0.090220 0.180481 Hf\n0.181201 0.181201 0.362403 Hf\n0.818799 0.818800 0.637597 Hf\n0.000000 0.000000 0.000000 Hf\n0.909780 0.909781 0.819519 Hf\n-0.000000 0.500000 -0.000000 S\n0.089589 0.589589 0.179191 S\n0.226012 0.226013 0.451913 S\n0.865051 0.865052 0.730174 S\n0.134949 0.134949 0.269826 S\n0.589589 0.089590 0.179191 S\n0.821343 0.321311 0.642624 S\n0.678690 0.178658 0.357377 S\n0.321309 0.821343 0.642624 S\n0.910411 0.410412 0.820809 S\n0.410410 0.910412 0.820809 S\n0.044954 0.044953 0.089908 S\n0.955046 0.955048 0.910092 S\n0.773988 0.773989 0.548087 S\n0.178657 0.678691 0.357377 S\n0.500000 0.000000 -0.000000 S\n",
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"elements": [
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{
"id": "jvasp-50215",
"created_at": "2022-09-04T14:36:56.900578Z",
"updated_at": "2022-09-04T14:36:56.900606Z",
"structure_string": "Ba6 Hf1 O8\n1.0\n0.000000 5.420750 5.420750\n5.420750 0.000000 5.420750\n5.420750 5.420750 -0.000000\nBa Hf O\n6 1 8\ndirect\n0.500000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Hf\n0.801277 0.198723 0.198723 O\n0.250000 0.250000 0.250000 O\n0.198723 0.801277 0.198723 O\n0.198723 0.198723 0.801277 O\n0.801277 0.801277 0.198723 O\n0.801277 0.198723 0.801277 O\n0.750000 0.750000 0.750000 O\n0.198723 0.801277 0.801277 O\n",
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"density": 5.892386812188399,
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"volume": 318.57238809334376,
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"formula_full": "Ba6 Hf1 O8",
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"spacegroup": 225
},
{
"id": "jvasp-49786",
"created_at": "2022-09-04T14:35:47.875739Z",
"updated_at": "2022-09-04T14:35:47.875757Z",
"structure_string": "Ba6 Ge2 O10\n1.0\n-3.684960 3.684960 5.872065\n3.684960 -3.684960 5.872065\n3.684960 3.684960 -5.872065\nBa Ge O\n6 2 10\ndirect\n0.819885 0.319885 0.139769 Ba\n0.250000 0.250000 0.000000 Ba\n0.750001 0.750001 0.000000 Ba\n0.319884 0.180116 0.500000 Ba\n0.680116 0.819885 0.500000 Ba\n0.180116 0.680116 0.860231 Ba\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.207422 0.707422 0.228705 O\n0.292578 0.521283 0.500000 O\n0.792578 0.292578 0.771295 O\n0.707422 0.478717 0.500000 O\n0.521283 0.021283 0.228705 O\n0.000000 0.000000 0.000000 O\n0.978717 0.207422 0.500000 O\n0.021283 0.792578 0.500000 O\n0.500000 0.500000 0.000000 O\n0.478717 0.978717 0.771295 O\n",
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{
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"created_at": "2022-09-04T14:37:07.967475Z",
"updated_at": "2022-09-04T14:37:07.967491Z",
"structure_string": "Ba6 Fe6 Se14\n1.0\n5.514801 -9.551917 -0.000000\n5.514801 9.551917 -0.000000\n0.000000 -0.000000 7.103052\nBa Fe Se\n6 6 14\ndirect\n0.814473 0.628946 0.491850 Ba\n0.185527 0.371054 0.991850 Ba\n0.628946 0.814473 0.991850 Ba\n0.185527 0.814473 0.991850 Ba\n0.371054 0.185527 0.491850 Ba\n0.814473 0.185527 0.491850 Ba\n0.744744 0.255256 0.009702 Fe\n0.744744 0.489487 0.009702 Fe\n0.255256 0.510512 0.509702 Fe\n0.489487 0.744744 0.509702 Fe\n0.510512 0.255256 0.009702 Fe\n0.255256 0.744744 0.509702 Fe\n0.543615 0.456384 0.182742 Se\n0.543616 0.087232 0.182742 Se\n0.863671 0.727343 0.936484 Se\n0.727343 0.863671 0.436484 Se\n0.912768 0.456384 0.182742 Se\n0.272657 0.136328 0.936484 Se\n0.136328 0.272657 0.436484 Se\n0.333333 0.666667 0.240165 Se\n0.666667 0.333333 0.740165 Se\n0.136328 0.863672 0.436484 Se\n0.456384 0.543615 0.682742 Se\n0.456384 0.912768 0.682742 Se\n0.087232 0.543616 0.682742 Se\n0.863672 0.136328 0.936484 Se\n",
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{
"id": "jvasp-57386",
"created_at": "2022-09-04T14:38:15.523406Z",
"updated_at": "2022-09-04T14:38:15.523426Z",
"structure_string": "Ba6 Fe4 Cl4 O10\n1.0\n8.228080 0.000000 -2.909064\n-4.114041 7.125726 -2.909064\n-0.000000 -0.000000 8.727196\nBa Fe Cl O\n6 4 4 10\ndirect\n0.250000 0.652866 0.402866 Ba\n0.402865 0.250000 0.652866 Ba\n0.847135 0.097135 0.750001 Ba\n0.750000 0.847135 0.097136 Ba\n0.652865 0.402865 0.250001 Ba\n0.097135 0.750000 0.847136 Ba\n0.186594 0.186594 0.186594 Fe\n0.313406 0.500000 0.000001 Fe\n0.500000 -0.000000 0.313407 Fe\n0.000000 0.313406 0.500000 Fe\n0.885390 0.500000 0.000001 Cl\n0.500000 0.000000 0.885391 Cl\n0.000000 0.885391 0.500001 Cl\n0.614610 0.614610 0.614611 Cl\n0.500000 0.000000 0.523589 O\n0.250000 0.388998 0.138999 O\n0.388998 0.138998 0.250000 O\n0.000000 0.523588 0.500001 O\n0.750000 0.111002 0.361002 O\n0.523588 0.500000 0.000001 O\n0.138998 0.250000 0.388999 O\n0.976412 0.976412 0.976414 O\n0.111002 0.361002 0.750001 O\n0.361002 0.750000 0.111003 O\n",
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"formula_full": "Ba6 Fe4 Cl4 O10",
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{
"id": "jvasp-116806",
"created_at": "2022-09-04T14:38:44.932045Z",
"updated_at": "2022-09-04T14:38:44.932069Z",
"structure_string": "Ba6 Fe4 Cl4 O10\n1.0\n8.217774 0.007783 -2.914144\n-4.117529 7.118985 -2.896014\n0.008255 -0.007803 8.718871\nBa Fe Cl O\n6 4 4 10\ndirect\n0.402349 0.250001 0.652349 Ba\n0.652348 0.402332 0.250005 Ba\n0.749988 0.847642 0.097646 Ba\n0.097665 0.750013 0.847670 Ba\n0.249998 0.652357 0.402357 Ba\n0.847660 0.097659 0.750005 Ba\n0.314007 0.499994 0.000003 Fe\n0.500005 0.000003 0.314005 Fe\n0.185992 0.185997 0.185998 Fe\n0.000006 0.314009 0.500002 Fe\n0.000006 0.885551 0.499992 Cl\n0.885553 0.500011 0.000005 Cl\n0.499994 -0.000015 0.885534 Cl\n0.614440 0.614452 0.614451 Cl\n0.524121 0.499980 0.000005 O\n0.500012 0.000020 0.524137 O\n-0.000003 0.524136 0.500019 O\n0.975871 0.975867 0.975871 O\n0.138299 0.250019 0.388295 O\n0.249969 0.388276 0.138275 O\n0.361729 0.750000 0.111710 O\n0.388266 0.138269 0.249976 O\n0.750000 0.111726 0.361699 O\n0.111722 0.361707 0.749996 O\n",
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{
"id": "jvasp-57383",
"created_at": "2022-09-04T14:36:35.792669Z",
"updated_at": "2022-09-04T14:36:35.792687Z",
"structure_string": "Ba6 Fe4 Br4 O10\n1.0\n8.302818 0.000000 -2.935489\n-4.151409 7.190452 -2.935489\n-0.000000 -0.000000 8.806469\nBa Fe Br O\n6 4 4 10\ndirect\n0.651249 0.401249 0.250000 Ba\n0.250000 0.651249 0.401249 Ba\n0.848751 0.098751 0.750000 Ba\n0.401249 0.250000 0.651249 Ba\n0.098751 0.750000 0.848751 Ba\n0.750000 0.848751 0.098751 Ba\n-0.000000 0.312545 0.500000 Fe\n0.187455 0.187455 0.187455 Fe\n0.500000 1.000000 0.312545 Fe\n0.312545 0.500000 1.000000 Fe\n0.500000 0.000000 0.881401 Br\n0.881401 0.500000 -0.000000 Br\n0.618599 0.618599 0.618599 Br\n1.000000 0.881400 0.500000 Br\n0.979048 0.979048 0.979048 O\n0.111874 0.361874 0.750000 O\n1.000000 0.520952 0.500000 O\n0.750000 0.111874 0.361874 O\n0.520952 0.500000 -0.000000 O\n0.138126 0.250000 0.388126 O\n0.250000 0.388126 0.138126 O\n0.388126 0.138126 0.250000 O\n0.361874 0.750000 0.111874 O\n0.500000 0.000000 0.520952 O\n",
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{
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"updated_at": "2022-09-04T14:36:40.097823Z",
"structure_string": "Ba6 Fe2 N6\n1.0\n8.055437 -0.000000 0.000000\n-4.027718 6.976213 -0.000000\n-0.000000 -0.000000 5.621925\nBa Fe N\n6 2 6\ndirect\n0.726070 0.637207 0.749999 Ba\n0.088862 0.726069 0.250000 Ba\n0.637207 0.911137 0.250000 Ba\n0.362793 0.088863 0.749999 Ba\n0.911138 0.273930 0.749999 Ba\n0.273930 0.362793 0.250000 Ba\n0.666667 0.333333 0.250000 Fe\n0.333333 0.666667 0.749999 Fe\n0.556260 0.873162 0.749999 N\n0.683099 0.556260 0.250000 N\n0.873163 0.316901 0.250000 N\n0.126837 0.683098 0.749999 N\n0.316901 0.443740 0.749999 N\n0.443740 0.126838 0.250000 N\n",
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"formula_full": "Ba6 Fe2 N6",
"formula_reduced": "Ba3FeN3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.854363308571428,
"spacegroup": 176
},
{
"id": "jvasp-26017",
"created_at": "2022-09-04T14:38:35.184401Z",
"updated_at": "2022-09-04T14:38:35.184432Z",
"structure_string": "Ba6 Er2 Ru4 O18\n1.0\n2.954868 -5.117982 -0.000000\n2.954868 5.117982 0.000000\n0.000000 0.000000 14.445867\nBa Er Ru O\n6 2 4 18\ndirect\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.333333 0.666667 0.093654 Ba\n0.666667 0.333333 0.593654 Ba\n0.666667 0.333333 0.906347 Ba\n0.333333 0.666667 0.406346 Ba\n0.000000 0.000000 0.000000 Er\n0.000000 0.000000 0.500000 Er\n0.333333 0.666667 0.664046 Ru\n0.666667 0.333333 0.164046 Ru\n0.666667 0.333333 0.335954 Ru\n0.333333 0.666667 0.835954 Ru\n0.648496 0.824248 0.912503 O\n0.351505 0.175753 0.412503 O\n0.824247 0.175753 0.087497 O\n0.824248 0.648496 0.412503 O\n0.824247 0.175753 0.412503 O\n0.175753 0.351505 0.587498 O\n0.648496 0.824248 0.587498 O\n0.351505 0.175753 0.087497 O\n0.981582 0.490792 0.250000 O\n0.175753 0.824247 0.587498 O\n0.509209 0.490791 0.250000 O\n0.490792 0.981582 0.750000 O\n0.018419 0.509209 0.750000 O\n0.175753 0.824247 0.912503 O\n0.509209 0.018419 0.250000 O\n0.490791 0.509209 0.750000 O\n0.824248 0.648496 0.087497 O\n0.175753 0.351505 0.912503 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Er",
"Ru",
"O"
],
"chemical_system": "Ba-Er-O-Ru",
"density": 7.0337385482263555,
"density_atomic": 0.0686611080870848,
"volume": 436.9285733336865,
"volume_molar": 8.770817902271475,
"formula_full": "Ba6 Er2 Ru4 O18",
"formula_reduced": "Ba3ErRu2O9",
"formula_anonymous": "AB2C3D9",
"energy_above_hull": 2.427752694,
"spacegroup": 194
}
]
}