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{
"id": "jvasp-97383",
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"structure_string": "Ba6 Ir6 O18\n1.0\n5.773806 0.010566 -0.079714\n-2.868772 5.010698 -0.079714\n-0.028128 -0.048618 14.601136\nBa Ir O\n6 6 18\ndirect\n0.655668 0.324239 0.404100 Ba\n0.675763 0.344333 0.095901 Ba\n0.344333 0.675762 0.595901 Ba\n0.324239 0.655667 0.904100 Ba\n0.002552 0.997449 0.250000 Ba\n0.997449 0.002552 0.750001 Ba\n0.675759 0.345168 0.653475 Ir\n0.324242 0.654833 0.346526 Ir\n0.345168 0.675759 0.153475 Ir\n-0.000000 -0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.654833 0.324242 0.846526 Ir\n0.040159 0.512351 0.241948 O\n0.487651 0.959842 0.258053 O\n0.959843 0.487650 0.758053 O\n0.110158 0.291776 0.407483 O\n0.513247 0.486754 0.750000 O\n0.814958 0.620797 0.946478 O\n0.379204 0.185043 0.553523 O\n0.185044 0.379204 0.053523 O\n0.620797 0.814958 0.446477 O\n0.899460 0.199936 0.592858 O\n0.800065 0.100542 0.907143 O\n0.100542 0.800065 0.407143 O\n0.199936 0.899459 0.092858 O\n0.291776 0.110158 0.907483 O\n0.889843 0.708224 0.592518 O\n0.708225 0.889843 0.092518 O\n0.486754 0.513247 0.250000 O\n0.512351 0.040159 0.741948 O\n",
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{
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{
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"updated_at": "2022-09-04T14:36:10.325183Z",
"structure_string": "Ba6 Li24\n1.0\n10.708719 0.000000 0.000000\n-5.354360 9.274023 0.000000\n0.000000 0.000000 8.756359\nBa Li\n6 24\ndirect\n0.471431 0.942863 0.250000 Ba\n0.942863 0.471431 0.750000 Ba\n0.057137 0.528568 0.250000 Ba\n0.471431 0.528568 0.250000 Ba\n0.528568 0.057137 0.750000 Ba\n0.528568 0.471431 0.750000 Ba\n0.836226 0.672451 0.433081 Li\n0.163774 0.836226 0.566919 Li\n0.672451 0.836226 0.566919 Li\n0.327548 0.163774 0.066919 Li\n0.836226 0.163774 0.066919 Li\n0.163774 0.327548 0.566919 Li\n0.900239 0.800477 0.750000 Li\n0.099761 0.900238 0.250000 Li\n0.800477 0.900238 0.250000 Li\n0.163774 0.836226 0.933081 Li\n0.099761 0.199523 0.250000 Li\n0.333333 0.666666 0.914635 Li\n0.666667 0.333333 0.414635 Li\n0.666667 0.333333 0.085365 Li\n0.333333 0.666666 0.585365 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.836226 0.163774 0.433081 Li\n0.836226 0.672451 0.066919 Li\n0.327548 0.163774 0.433081 Li\n0.672451 0.836226 0.933081 Li\n0.163774 0.327548 0.933081 Li\n0.900239 0.099761 0.750000 Li\n0.199523 0.099761 0.750000 Li\n",
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{
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"updated_at": "2022-09-04T14:36:10.697212Z",
"structure_string": "Ba6 Li2 N2\n1.0\n8.171442 0.000000 0.000000\n-4.085721 7.076676 0.000000\n-0.000000 -0.000000 6.876394\nBa Li N\n6 2 2\ndirect\n0.149637 0.299275 0.750000 Ba\n0.149638 0.850363 0.750000 Ba\n0.850363 0.700726 0.250000 Ba\n0.700725 0.850363 0.750000 Ba\n0.299275 0.149637 0.250000 Ba\n0.850363 0.149637 0.250000 Ba\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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{
"id": "jvasp-25781",
"created_at": "2022-09-04T14:38:14.548804Z",
"updated_at": "2022-09-04T14:38:14.548821Z",
"structure_string": "Ba6 Lu2 Ir4 O18\n1.0\n2.944247 -5.099584 -0.000000\n2.944247 5.099584 -0.000000\n-0.000000 0.000000 14.537173\nBa Lu Ir O\n6 2 4 18\ndirect\n0.333334 0.666667 0.090890 Ba\n0.666667 0.333334 0.590890 Ba\n0.333334 0.666667 0.409110 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333334 0.909110 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.333334 0.666667 0.837163 Ir\n0.666667 0.333334 0.162837 Ir\n0.666667 0.333334 0.337163 Ir\n0.333334 0.666667 0.662837 Ir\n0.507707 0.492294 0.250000 O\n0.652070 0.826036 0.584825 O\n0.826036 0.652070 0.415175 O\n0.173965 0.347931 0.584825 O\n0.015413 0.507706 0.750000 O\n0.173966 0.826035 0.915175 O\n0.492294 0.507707 0.750000 O\n0.347931 0.173965 0.084825 O\n0.652070 0.826036 0.915175 O\n0.173965 0.347931 0.915175 O\n0.492295 0.984588 0.750000 O\n0.347931 0.173965 0.415175 O\n0.984588 0.492295 0.250000 O\n0.826036 0.652070 0.084825 O\n0.826035 0.173966 0.084825 O\n0.826035 0.173966 0.415175 O\n0.173966 0.826035 0.584825 O\n0.507706 0.015413 0.250000 O\n",
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{
"id": "jvasp-21374",
"created_at": "2022-09-04T14:38:30.412832Z",
"updated_at": "2022-09-04T14:38:30.412868Z",
"structure_string": "Ba6 Mg2 Ru4 O18\n1.0\n2.906403 -5.034038 -0.000000\n2.906403 5.034038 0.000000\n-0.000000 0.000000 14.042905\nBa Mg Ru O\n6 2 4 18\ndirect\n0.333332 0.666666 0.589061 Ba\n0.666666 0.333332 0.089061 Ba\n0.666666 0.333332 0.410938 Ba\n0.333332 0.666666 0.910938 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.333332 0.666666 0.339624 Ru\n0.666666 0.333332 0.839623 Ru\n0.333332 0.666666 0.160376 Ru\n0.666666 0.333332 0.660376 Ru\n0.508097 0.491902 0.750000 O\n0.491902 0.508097 0.250000 O\n0.016196 0.508097 0.250000 O\n0.508097 0.016196 0.750000 O\n0.827207 0.654414 0.915058 O\n0.654414 0.827207 0.415058 O\n0.172791 0.827207 0.415058 O\n0.827207 0.172791 0.915058 O\n0.827207 0.654414 0.584941 O\n0.654414 0.827207 0.084941 O\n0.172791 0.827207 0.084941 O\n0.172792 0.345585 0.415058 O\n0.172792 0.345585 0.084941 O\n0.983803 0.491901 0.750000 O\n0.345585 0.172792 0.584941 O\n0.827207 0.172791 0.584941 O\n0.345585 0.172792 0.915058 O\n0.491901 0.983803 0.250000 O\n",
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{
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"structure_string": "Ba6 Mg2 Sb4 O18\n1.0\n5.899425 -0.000000 0.000000\n-2.949713 5.109052 -0.000000\n-0.000000 -0.000000 14.578408\nBa Mg Sb O\n6 2 4 18\ndirect\n0.000000 0.000000 0.250000 Ba\n0.333334 0.666666 0.910867 Ba\n0.666667 0.333333 0.410867 Ba\n0.666667 0.333333 0.089133 Ba\n0.333334 0.666666 0.589133 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.333334 0.666666 0.349156 Sb\n0.666667 0.333333 0.849156 Sb\n0.333334 0.666666 0.150844 Sb\n0.666667 0.333333 0.650844 Sb\n0.517015 0.034029 0.750000 O\n0.482986 0.517014 0.250000 O\n0.034029 0.517014 0.250000 O\n0.168081 0.831919 0.083277 O\n0.482986 0.965971 0.250000 O\n0.168081 0.336162 0.416723 O\n0.831920 0.168081 0.916723 O\n0.336162 0.168081 0.916723 O\n0.663839 0.831919 0.416723 O\n0.168081 0.831919 0.416723 O\n0.831920 0.663838 0.583277 O\n0.831920 0.168081 0.583277 O\n0.831920 0.663838 0.916723 O\n0.336162 0.168081 0.583277 O\n0.663839 0.831919 0.083277 O\n0.168081 0.336162 0.083277 O\n0.517015 0.482986 0.750000 O\n0.965972 0.482986 0.750000 O\n",
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"structure_string": "Ba6 Mn2 N6\n1.0\n4.070851 -7.050921 0.000000\n4.070851 7.050920 0.000000\n0.000000 0.000000 5.553331\nBa Mn N\n6 2 6\ndirect\n0.911630 0.637916 0.750000 Ba\n0.273714 0.911630 0.250000 Ba\n0.637916 0.726286 0.250000 Ba\n0.362083 0.273714 0.750000 Ba\n0.726286 0.088370 0.750000 Ba\n0.088370 0.362083 0.250000 Ba\n0.666667 0.333333 0.250000 Mn\n0.333333 0.666667 0.750000 Mn\n0.317151 0.869784 0.750000 N\n0.447367 0.317151 0.250000 N\n0.869784 0.552633 0.250000 N\n0.130215 0.447367 0.750000 N\n0.552633 0.682849 0.750000 N\n0.682849 0.130215 0.250000 N\n",
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"structure_string": "Ba6 N2\n1.0\n3.800257 -6.582238 0.000000\n3.800257 6.582238 0.000000\n-0.000000 -0.000000 7.047093\nBa N\n6 2\ndirect\n0.000000 0.723818 0.750000 Ba\n0.000000 0.276182 0.250000 Ba\n0.723819 0.723819 0.250000 Ba\n0.723818 0.000000 0.750000 Ba\n0.276182 0.276182 0.750000 Ba\n0.276182 0.000000 0.250000 Ba\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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{
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"created_at": "2022-09-04T14:37:53.390342Z",
"updated_at": "2022-09-04T14:37:53.390365Z",
"structure_string": "Ba6 Na2 Bi2 O12\n1.0\n7.319448 -0.007560 -0.236069\n-0.243561 7.315398 -0.236069\n-0.007320 -0.007560 7.323250\nBa Na Bi O\n6 2 2 12\ndirect\n0.897637 0.250000 0.602363 Ba\n0.102364 0.750000 0.397636 Ba\n0.602364 0.897637 0.250000 Ba\n0.750000 0.397637 0.102363 Ba\n0.397637 0.102363 0.750000 Ba\n0.250000 0.602364 0.897636 Ba\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.417700 0.551592 0.218868 O\n0.551592 0.218868 0.417700 O\n0.281133 0.948408 0.082300 O\n0.082300 0.281132 0.948408 O\n0.781133 0.582300 0.448408 O\n0.917700 0.718868 0.051592 O\n0.051592 0.917700 0.718868 O\n0.948408 0.082300 0.281132 O\n0.718868 0.051592 0.917700 O\n0.218868 0.417700 0.551592 O\n0.582300 0.448408 0.781132 O\n0.448408 0.781133 0.582300 O\n",
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{
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"structure_string": "Ba6 Na2 Ir2 O12\n1.0\n7.123308 -0.003472 -0.195872\n-0.201236 7.120466 -0.195872\n-0.003378 -0.003472 7.125999\nBa Na Ir O\n6 2 2 12\ndirect\n0.893404 0.606596 0.250000 Ba\n0.249999 0.893405 0.606596 Ba\n0.606595 0.250001 0.893405 Ba\n0.106595 0.393405 0.750000 Ba\n0.750000 0.106596 0.393405 Ba\n0.393404 0.750001 0.106596 Ba\n0.750000 0.750001 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500001 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.949461 0.267447 0.083238 O\n0.767446 0.449462 0.583238 O\n0.416762 0.232554 0.550539 O\n0.550539 0.416762 0.232554 O\n0.232554 0.550539 0.416762 O\n0.732554 0.916763 0.050539 O\n0.050538 0.732555 0.916762 O\n0.916762 0.050539 0.732554 O\n0.583238 0.767447 0.449462 O\n0.449461 0.583239 0.767446 O\n0.083238 0.949462 0.267446 O\n0.267446 0.083239 0.949461 O\n",
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"created_at": "2022-09-04T14:38:35.451452Z",
"updated_at": "2022-09-04T14:38:35.451479Z",
"structure_string": "Ba6 Na2 Ir4 O18\n1.0\n2.954374 -5.117126 0.000000\n2.954374 5.117126 -0.000000\n-0.000000 -0.000000 14.575988\nBa Na Ir O\n6 2 4 18\ndirect\n0.333332 0.666667 0.084028 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333332 0.584028 Ba\n0.666667 0.333332 0.915972 Ba\n0.000000 0.000000 0.750000 Ba\n0.333332 0.666667 0.415972 Ba\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.666667 0.333332 0.161268 Ir\n0.666667 0.333332 0.338732 Ir\n0.333332 0.666667 0.838732 Ir\n0.333332 0.666667 0.661268 Ir\n0.489659 0.979320 0.750000 O\n0.510340 0.020679 0.250000 O\n0.510340 0.489659 0.250000 O\n0.020679 0.510340 0.750000 O\n0.643215 0.821607 0.588184 O\n0.821607 0.178391 0.088184 O\n0.821607 0.643215 0.088184 O\n0.178392 0.356784 0.588184 O\n0.178392 0.356784 0.911817 O\n0.356784 0.178392 0.411816 O\n0.821607 0.178391 0.411816 O\n0.356784 0.178392 0.088184 O\n0.821607 0.643215 0.411816 O\n0.489659 0.510340 0.750000 O\n0.643215 0.821607 0.911817 O\n0.178391 0.821607 0.911817 O\n0.178391 0.821607 0.588184 O\n0.979320 0.489659 0.250000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-Na-O",
"density": 7.259820277966343,
"density_atomic": 0.06807092834303743,
"volume": 440.71677484428665,
"volume_molar": 8.846861511351738,
"formula_full": "Ba6 Na2 Ir4 O18",
"formula_reduced": "Ba3NaIr2O9",
"formula_anonymous": "AB2C3D9",
"energy_above_hull": 2.313632707333333,
"spacegroup": 194
}
]
}