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"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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"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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"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",
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"O"
],
"chemical_system": "Ba-In-Ir-O",
"density": 7.568698490218157,
"density_atomic": 0.06725800451632073,
"volume": 446.04356337572045,
"volume_molar": 8.953790412468564,
"formula_full": "Ba6 In3 Ir3 O18",
"formula_reduced": "Ba2InIrO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.969068401,
"spacegroup": 164
},
{
"id": "jvasp-88546",
"created_at": "2022-09-04T14:35:51.188216Z",
"updated_at": "2022-09-04T14:35:51.188244Z",
"structure_string": "Ba6 In4 P8\n1.0\n7.124779 -0.017872 0.003524\n-0.003731 8.664304 2.196133\n-0.028809 -0.003832 8.938251\nBa In P\n6 4 8\ndirect\n0.455382 0.251353 0.994159 Ba\n0.544618 0.748647 0.005840 Ba\n0.955382 0.994159 0.251352 Ba\n0.750000 0.401039 0.598960 Ba\n0.250000 0.598961 0.401039 Ba\n0.044618 0.005841 0.748647 Ba\n0.585059 0.826098 0.580985 In\n0.914941 0.419013 0.173901 In\n0.414941 0.173902 0.419013 In\n0.085059 0.580986 0.826098 In\n0.972802 0.288888 0.941405 P\n0.027198 0.711112 0.058594 P\n0.472802 0.941405 0.288887 P\n0.566205 0.429480 0.256094 P\n0.933795 0.743906 0.570519 P\n0.433795 0.570520 0.743905 P\n0.527198 0.058595 0.711112 P\n0.066205 0.256094 0.429480 P\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"In",
"P"
],
"chemical_system": "Ba-In-P",
"density": 4.607074059135851,
"density_atomic": 0.03261869450930404,
"volume": 551.8307912312598,
"volume_molar": 18.46223722498234,
"formula_full": "Ba6 In4 P8",
"formula_reduced": "Ba3(InP2)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 1.2418255388888888,
"spacegroup": 15
}
]
}