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"structure_string": "Li4 V3 Cr3 O12\n1.0\n5.073274 -0.004601 0.020441\n1.726125 5.636195 -0.019073\n1.645307 1.125655 7.449423\nLi V Cr O\n4 3 3 12\ndirect\n0.498896 0.834105 0.166936 Li\n0.501105 0.165895 0.833064 Li\n0.006421 0.666511 0.335744 Li\n0.993580 0.333489 0.664256 Li\n0.005966 0.829655 0.673115 V\n0.000000 0.500000 0.000000 V\n0.994035 0.170345 0.326885 V\n0.492511 0.668211 0.831923 Cr\n0.507490 0.331789 0.168077 Cr\n0.500000 -0.000000 0.500000 Cr\n0.250719 0.309488 0.403548 O\n0.264012 0.637612 0.077130 O\n0.768412 0.137379 0.577178 O\n0.762951 0.488552 0.237917 O\n0.237049 0.511448 0.762083 O\n0.747430 0.811959 0.907491 O\n0.735989 0.362389 0.922870 O\n0.749282 0.690512 0.596452 O\n0.261106 0.984346 0.736264 O\n0.738894 0.015654 0.263736 O\n0.231588 0.862621 0.422822 O\n0.252571 0.188041 0.092509 O\n",
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"structure_string": "Dy4 Nb4 O14\n1.0\n-0.000000 5.179587 5.179587\n5.179587 0.000000 5.179587\n5.179587 5.179587 0.000000\nDy Nb O\n4 4 14\ndirect\n0.500000 0.000000 0.000000 Dy\n0.000000 0.000000 0.000000 Dy\n0.000000 0.500000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.500000 0.000000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.500000 Nb\n0.404075 0.845925 0.404075 O\n0.845925 0.404075 0.845925 O\n0.845925 0.845925 0.404075 O\n0.404075 0.404075 0.845925 O\n0.154075 0.595925 0.595925 O\n0.845925 0.404075 0.404075 O\n0.154075 0.154075 0.595925 O\n0.595925 0.595925 0.154075 O\n0.595925 0.154075 0.595925 O\n0.404075 0.845925 0.845925 O\n0.595925 0.154075 0.154075 O\n0.125000 0.125000 0.125000 O\n0.154075 0.595925 0.154075 O\n0.875000 0.875000 0.875000 O\n",
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"structure_string": "H4 W4 O14\n1.0\n6.711268 0.062408 0.013595\n-2.785655 6.372483 -0.204106\n-0.075884 -3.139976 6.525446\nH W O\n4 4 14\ndirect\n0.613690 0.599677 -0.011726 H\n0.352681 0.885065 0.547458 H\n0.377502 0.070848 0.068712 H\n0.859614 0.356705 0.759115 H\n0.966058 0.557956 0.509985 W\n0.068214 0.093270 0.570125 W\n0.470283 0.504955 0.378672 W\n0.938933 0.949841 0.013846 W\n0.324481 0.311719 0.583739 O\n0.740443 0.049044 0.011879 O\n0.482485 0.751502 0.602854 O\n0.942996 0.984298 0.283589 O\n0.908381 0.299014 0.626885 O\n0.281918 0.136390 0.147825 O\n0.067271 0.123596 0.833037 O\n0.071949 0.748384 0.788941 O\n0.665006 0.350330 0.394109 O\n0.825619 0.739935 0.471622 O\n0.200296 0.859750 0.492935 O\n0.738184 0.625597 0.911541 O\n0.481313 0.579182 0.175783 O\n0.122693 0.422928 0.339064 O\n",
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"structure_string": "Rb4 Pd2 N4 Cl4 O8\n1.0\n6.721273 0.000000 -3.444413\n-0.000000 7.641292 0.000000\n0.110478 -0.000000 8.495584\nRb Pd N Cl O\n4 2 4 4 8\ndirect\n0.862912 0.000000 0.725825 Rb\n0.637087 0.500000 0.274175 Rb\n0.362913 0.500000 0.725825 Rb\n0.137087 0.000000 0.274175 Rb\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.133974 0.500000 0.267949 N\n0.366026 0.000000 0.732051 N\n0.633974 0.000000 0.267949 N\n0.866025 0.500000 0.732051 N\n0.218697 0.718869 0.000000 Cl\n0.781302 0.281131 0.000000 Cl\n0.281302 0.218869 0.000000 Cl\n0.718697 0.781131 0.000000 Cl\n0.779635 0.097613 0.351137 O\n0.220365 0.902386 0.648863 O\n0.279635 0.402386 0.351136 O\n0.720365 0.597613 0.648863 O\n0.071502 0.597613 0.351136 O\n0.928498 0.402386 0.648863 O\n0.571501 0.902386 0.351137 O\n0.428498 0.097613 0.648863 O\n",
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"structure_string": "Tl12 S2 Br8\n1.0\n8.756490 0.000000 0.000000\n0.000000 8.756490 -0.000000\n0.000000 0.000000 9.393206\nTl S Br\n12 2 8\ndirect\n0.679711 0.886137 0.500000 Tl\n0.500000 0.500000 0.304835 Tl\n0.500000 0.500000 0.695165 Tl\n0.000000 0.000000 0.804835 Tl\n0.386137 0.179711 0.000000 Tl\n0.820289 0.386137 0.000000 Tl\n0.000000 0.000000 0.195165 Tl\n0.886137 0.320289 0.500000 Tl\n0.113863 0.679711 0.500000 Tl\n0.613863 0.820289 0.000000 Tl\n0.320289 0.113863 0.500000 Tl\n0.179711 0.613863 0.000000 Tl\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.663230 0.163230 0.250000 Br\n0.163230 0.336770 0.750000 Br\n0.663230 0.163230 0.750000 Br\n0.336770 0.836770 0.750000 Br\n0.836770 0.663230 0.750000 Br\n0.836770 0.663230 0.250000 Br\n0.336770 0.836770 0.250000 Br\n0.163230 0.336770 0.250000 Br\n",
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"created_at": "2022-09-04T14:37:17.911928Z",
"updated_at": "2022-09-04T14:37:17.911950Z",
"structure_string": "Li12 Zn2 O8\n1.0\n6.524001 0.000000 0.000000\n0.000000 6.524001 -0.000000\n0.000000 -0.000000 4.638904\nLi Zn O\n12 2 8\ndirect\n0.500000 0.000000 0.960092 Li\n0.282473 0.717527 0.500000 Li\n0.000000 0.500000 0.039907 Li\n0.217527 0.217527 0.000000 Li\n0.782473 0.782473 0.000000 Li\n0.717527 0.282473 0.500000 Li\n0.500000 0.000000 0.460092 Li\n0.282473 0.282473 0.500000 Li\n0.717527 0.717527 0.500000 Li\n0.782473 0.217527 0.000000 Li\n0.000000 0.500000 0.539907 Li\n0.217527 0.782473 0.000000 Li\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.764371 0.500000 0.779995 O\n0.235629 0.500000 0.779995 O\n0.000000 0.735629 0.279995 O\n0.735629 0.000000 0.720004 O\n0.500000 0.764371 0.220005 O\n0.500000 0.235629 0.220005 O\n0.000000 0.264371 0.279995 O\n0.264371 0.000000 0.720004 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Zn",
"O"
],
"chemical_system": "Li-O-Zn",
"density": 2.8771688520053442,
"density_atomic": 0.11142413155577108,
"volume": 197.44376458512804,
"volume_molar": 5.404700647799746,
"formula_full": "Li12 Zn2 O8",
"formula_reduced": "Li6ZnO4",
"formula_anonymous": "AB4C6",
"energy_above_hull": 1.1647940363636362,
"spacegroup": 137
}
]
}