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"structure_string": "Th6 Fe24 P12\n1.0\n3.711848 0.000000 0.000000\n0.000000 10.707980 -0.000000\n0.000000 -0.000000 14.277972\nTh Fe P\n6 24 12\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.375956 0.225808 Th\n0.500000 0.624044 0.774192 Th\n0.500000 0.500000 0.500000 Th\n0.000000 0.124044 0.725808 Th\n0.000000 0.875957 0.274192 Th\n0.000000 0.432875 0.674982 Fe\n0.000000 0.567125 0.325018 Fe\n0.500000 0.932875 0.825018 Fe\n0.500000 0.067125 0.174982 Fe\n0.000000 0.822350 0.710192 Fe\n0.000000 0.177651 0.289808 Fe\n0.500000 0.322350 0.789808 Fe\n0.500000 0.240378 0.037384 Fe\n0.500000 0.766052 0.578139 Fe\n0.000000 0.733948 0.078139 Fe\n0.000000 0.266052 0.921861 Fe\n0.500000 0.908799 0.448411 Fe\n0.000000 0.922151 0.553531 Fe\n0.500000 0.677651 0.210192 Fe\n0.500000 0.233948 0.421861 Fe\n0.500000 0.759622 0.962616 Fe\n0.000000 0.259622 0.537384 Fe\n0.500000 0.422151 0.946469 Fe\n0.500000 0.091201 0.551589 Fe\n0.000000 0.408799 0.051589 Fe\n0.000000 0.591201 0.948411 Fe\n0.500000 0.577849 0.053531 Fe\n0.000000 0.077849 0.446469 Fe\n0.000000 0.740378 0.462616 Fe\n0.500000 0.149989 0.886312 P\n0.000000 0.350011 0.386312 P\n0.000000 0.649989 0.613688 P\n0.500000 0.701107 0.367120 P\n0.500000 0.298893 0.632880 P\n0.000000 0.429268 0.834015 P\n0.500000 0.929268 0.665985 P\n0.000000 0.570732 0.165985 P\n0.000000 0.201107 0.132880 P\n0.000000 0.798893 0.867120 P\n0.500000 0.070732 0.334015 P\n0.500000 0.850011 0.113688 P\n",
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"structure_string": "Mn8 Ge4 O16\n1.0\n5.096774 0.000000 0.000000\n0.000000 6.315372 0.000000\n0.000000 0.000000 10.709573\nMn Ge O\n8 4 16\ndirect\n0.012776 0.750000 0.719754 Mn\n0.512776 0.250000 0.780245 Mn\n0.987223 0.250000 0.280245 Mn\n0.487223 0.750000 0.219754 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.936662 0.750000 0.402227 Ge\n0.063337 0.250000 0.597772 Ge\n0.563337 0.750000 0.902227 Ge\n0.436662 0.250000 0.097773 Ge\n0.283469 0.750000 0.406742 O\n0.783468 0.250000 0.093258 O\n0.227015 0.473336 0.665995 O\n0.721302 0.750000 0.054721 O\n0.221302 0.250000 0.445278 O\n0.278697 0.250000 0.945278 O\n0.778697 0.750000 0.554721 O\n0.727015 0.973336 0.834005 O\n0.227015 0.026664 0.665995 O\n0.272985 0.473336 0.165995 O\n0.772984 0.526664 0.334005 O\n0.272985 0.026664 0.165995 O\n0.772984 0.973336 0.334005 O\n0.727015 0.526664 0.834005 O\n0.216531 0.750000 0.906741 O\n0.716531 0.250000 0.593258 O\n",
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"structure_string": "Ba7 Ir6 O19\n1.0\n5.808647 0.000000 0.000000\n-2.904323 7.385456 -1.244606\n0.000000 0.019467 11.121155\nBa Ir O\n7 6 19\ndirect\n0.801486 0.602971 0.408238 Ba\n0.198515 0.397030 0.591762 Ba\n0.572629 0.145257 0.162505 Ba\n0.427373 0.854744 0.837495 Ba\n0.854652 0.709302 0.053832 Ba\n0.145350 0.290700 0.946168 Ba\n0.500000 0.000000 0.500000 Ba\n0.021978 0.043956 0.323259 Ir\n0.343406 0.686811 0.217632 Ir\n0.656596 0.313190 0.782369 Ir\n0.181466 0.362932 0.265822 Ir\n0.818535 0.637069 0.734178 Ir\n0.978024 0.956045 0.676741 Ir\n0.991659 0.517802 0.837117 O\n0.473857 0.482199 0.162883 O\n0.359745 0.249021 0.368974 O\n0.000000 0.000000 0.500000 O\n0.889277 0.249021 0.368974 O\n0.526144 0.517802 0.837117 O\n0.008343 0.482199 0.162883 O\n0.176600 0.855042 0.293746 O\n0.321558 0.144959 0.706254 O\n0.823402 0.144959 0.706254 O\n0.678444 0.855042 0.293746 O\n0.394924 0.789847 0.062504 O\n0.605077 0.210154 0.937497 O\n0.054648 0.109297 0.148942 O\n0.945353 0.890704 0.851058 O\n0.702595 0.405189 0.612165 O\n0.297407 0.594812 0.387835 O\n0.640257 0.750980 0.631026 O\n0.110725 0.750980 0.631026 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Ir",
"O"
],
"chemical_system": "Ba-Ir-O",
"density": 8.41548590418449,
"density_atomic": 0.06705322836105428,
"volume": 477.23280119628333,
"volume_molar": 8.981134700290983,
"formula_full": "Ba7 Ir6 O19",
"formula_reduced": "Ba7Ir6O19",
"formula_anonymous": "A6B7C19",
"energy_above_hull": 2.8354001528125,
"spacegroup": 12
},
{
"id": "jvasp-97614",
"created_at": "2022-09-04T14:36:00.524158Z",
"updated_at": "2022-09-04T14:36:00.524184Z",
"structure_string": "La10 Sn6 Cl2\n1.0\n9.640619 0.000000 0.000000\n-4.820310 8.349021 -0.000000\n-0.000000 0.000000 6.891458\nLa Sn Cl\n10 6 2\ndirect\n0.666667 0.333333 0.000000 La\n-0.000000 0.737983 0.750000 La\n-0.000000 0.262017 0.250000 La\n0.737983 0.737983 0.250000 La\n0.737983 -0.000000 0.750000 La\n0.333333 0.666667 0.000000 La\n0.666667 0.333333 0.500000 La\n0.333333 0.666667 0.500000 La\n0.262017 -0.000000 0.250000 La\n0.262017 0.262017 0.750000 La\n0.386513 0.386513 0.250000 Sn\n-0.000000 0.386513 0.750000 Sn\n0.386513 -0.000000 0.750000 Sn\n0.613487 -0.000000 0.250000 Sn\n-0.000000 0.613487 0.250000 Sn\n0.613487 0.613487 0.750000 Sn\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Sn",
"Cl"
],
"chemical_system": "Cl-La-Sn",
"density": 6.502815893973841,
"density_atomic": 0.03245046453803518,
"volume": 554.6915970617988,
"volume_molar": 18.55794931052975,
"formula_full": "La10 Sn6 Cl2",
"formula_reduced": "La5Sn3Cl",
"formula_anonymous": "AB3C5",
"energy_above_hull": 1.289882685277778,
"spacegroup": 193
}
]
}