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{
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"structure_string": "Cu6 Bi2 Se4 I2 O16\n1.0\n6.446871 -0.000000 0.000000\n0.000000 7.334498 0.000000\n0.000000 0.000000 9.820771\nCu Bi Se I O\n6 2 4 2 16\ndirect\n0.250000 0.794665 0.250000 Cu\n0.750000 0.205335 0.750000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.250000 0.250571 0.250000 Bi\n0.750000 0.749429 0.750000 Bi\n0.250000 0.607112 0.943504 Se\n0.750000 0.392889 0.056496 Se\n0.750000 0.392889 0.443504 Se\n0.250000 0.607112 0.556495 Se\n0.250000 0.168002 0.750000 I\n0.750000 0.831998 0.250000 I\n0.539665 0.247272 0.415599 O\n0.250000 0.992258 0.113727 O\n0.960335 0.247272 0.084401 O\n0.750000 0.007743 0.613727 O\n0.750000 0.411898 0.617668 O\n0.460335 0.752728 0.584401 O\n0.250000 0.588103 0.382332 O\n0.039665 0.752728 0.915599 O\n0.539665 0.247272 0.084401 O\n0.750000 0.411898 0.882332 O\n0.750000 0.007743 0.886273 O\n0.250000 0.992258 0.386273 O\n0.960335 0.247272 0.415599 O\n0.039665 0.752728 0.584401 O\n0.460335 0.752728 0.915599 O\n0.250000 0.588103 0.117668 O\n",
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"structure_string": "V8 Pb4 O24\n1.0\n3.653534 0.000000 0.000000\n0.000000 9.859009 0.000000\n0.000000 0.000000 12.887855\nV Pb O\n8 4 24\ndirect\n0.250000 0.239163 0.406046 V\n0.250000 0.006825 0.630622 V\n0.749999 0.993175 0.369378 V\n0.749999 0.760837 0.593954 V\n0.749999 0.260837 0.906046 V\n0.250000 0.506825 0.869378 V\n0.250000 0.739163 0.093954 V\n0.749999 0.493175 0.130622 V\n0.749999 0.370873 0.618406 Pb\n0.250000 0.129127 0.118406 Pb\n0.749999 0.870873 0.881594 Pb\n0.250000 0.629127 0.381594 Pb\n0.250000 0.483132 0.740632 O\n0.749999 0.969654 0.594575 O\n0.250000 0.530346 0.094574 O\n0.749999 0.324901 0.103053 O\n0.250000 0.276958 0.282283 O\n0.749999 0.516868 0.259369 O\n0.250000 0.675099 0.896947 O\n0.250000 0.776958 0.217717 O\n0.250000 0.892005 0.028296 O\n0.250000 0.812053 0.572053 O\n0.749999 0.223042 0.782283 O\n0.749999 0.824902 0.396947 O\n0.749999 0.107995 0.971705 O\n0.749999 0.723042 0.717717 O\n0.250000 0.983132 0.759369 O\n0.250000 0.312053 0.927947 O\n0.250000 0.175099 0.603053 O\n0.749999 0.687947 0.072053 O\n0.749999 0.469654 0.905426 O\n0.749999 0.607995 0.528296 O\n0.749999 0.187947 0.427947 O\n0.749999 0.016868 0.240632 O\n0.250000 0.392005 0.471704 O\n0.250000 0.030346 0.405426 O\n",
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{
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"updated_at": "2022-09-04T14:38:26.328460Z",
"structure_string": "Ba6 Nd2 Ir4 O18\n1.0\n5.985205 -0.000785 0.076988\n-2.981640 5.189653 0.076988\n-0.016011 -0.027661 14.944945\nBa Nd Ir O\n6 2 4 18\ndirect\n0.997253 0.002750 0.750000 Ba\n0.002749 0.997251 0.250000 Ba\n0.328034 0.660782 0.596722 Ba\n0.671967 0.339218 0.403278 Ba\n0.339218 0.671966 0.903278 Ba\n0.660783 0.328034 0.096722 Ba\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.322504 0.654551 0.166006 Ir\n0.677497 0.345449 0.833994 Ir\n0.345449 0.677496 0.333994 Ir\n0.654552 0.322504 0.666006 Ir\n0.495227 0.982198 0.242378 O\n0.504774 0.017803 0.757622 O\n0.201678 0.383551 0.419624 O\n0.798323 0.616449 0.580376 O\n0.616449 0.798322 0.080376 O\n0.383552 0.201678 0.919624 O\n0.493487 0.506514 0.250000 O\n0.506515 0.493486 0.750000 O\n0.846085 0.199806 0.908211 O\n0.845950 0.666256 0.902177 O\n0.666257 0.845949 0.402178 O\n0.333745 0.154052 0.597822 O\n0.153916 0.800194 0.091789 O\n0.982199 0.495227 0.742378 O\n0.199806 0.846084 0.408211 O\n0.800196 0.153917 0.591789 O\n0.154052 0.333744 0.097823 O\n0.017802 0.504773 0.257622 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-Nd-O",
"density": 7.760086427441444,
"density_atomic": 0.06462766402405289,
"volume": 464.19749890441204,
"volume_molar": 9.318208929474384,
"formula_full": "Ba6 Nd2 Ir4 O18",
"formula_reduced": "Ba3NdIr2O9",
"formula_anonymous": "AB2C3D9",
"energy_above_hull": 2.484123540666667,
"spacegroup": 15
}
]
}