# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/363e5a45-bc99-4a5b-8dc3-4b830192ee5c/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Li2PbO3 / C2/c (15) / materials id 22450](https://mdr.nims.go.jp/datasets/9b6a000c-61ab-423e-9265-c2cd4a063157) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.691113675000000, -4.644494935000000, -0.000278210000000 ] # a - [ 2.691113675000000, 4.644494935000000, -0.000278210000000 ] # b - [ -1.899004810000000, 0.000000000000000, 5.116885010000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.256262400000000, 0.743737600000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.743737600000000, 0.256262400000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.581824330000000, 0.418175670000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.418175670000000, 0.581824330000000, 0.250000000000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.675261980000000, 0.835548300000000, 0.991471250000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.164451700000000, 0.324738020000000, 0.508528750000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.324738020000000, 0.164451700000000, 0.008528750000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.835548300000000, 0.675261980000000, 0.491471250000000 ] mass: 15.999400 - symbol: Pb # 11 coordinates: [ 0.089055920000000, 0.910944080000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.910944080000000, 0.089055920000000, 0.750000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.185803813872703, -0.107654332063557, 0.068956471675842 ] # a* - [ 0.185803813872703, 0.107654332063557, 0.068956471675842 ] # b* - [ 0.000020204667080, 0.000000000000000, 0.195438898237029 ] # c*unit_cell: lattice: - [ 5.382227350000000, 0.000000000000000, -0.000556420000000 ] # a - [ 0.000000000000000, 9.288989870000000, 0.000000000000000 ] # b - [ -1.899004810000000, 0.000000000000000, 5.116885010000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.743737600000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.256262400000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.418175670000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.581824330000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.243737600000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.756262400000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.918175670000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.081824330000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.255405140000000, 0.580143160000000, 0.991471250000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.744594860000000, 0.580143160000000, 0.508528750000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.744594860000000, 0.419856840000000, 0.008528750000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.255405140000000, 0.419856840000000, 0.491471250000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.755405140000000, 0.080143160000000, 0.991471250000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 18 coordinates: [ 0.244594860000000, 0.080143160000000, 0.508528750000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 19 coordinates: [ 0.244594860000000, 0.919856840000000, 0.008528750000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.755405140000000, 0.919856840000000, 0.491471250000000 ] mass: 15.999400 reduced_to: 14 - symbol: Pb # 21 coordinates: [ 0.000000000000000, 0.910944080000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.000000000000000, 0.089055920000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.500000000000000, 0.410944080000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.500000000000000, 0.589055920000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 22supercell: lattice: - [ 10.764454700000000, 0.000000000000000, -0.001112840000000 ] # a - [ 0.000000000000000, 9.288989870000000, 0.000000000000000 ] # b - [ -3.798009620000000, 0.000000000000000, 10.233770020000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.743737600000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.743737600000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.743737600000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.743737600000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.256262400000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.256262400000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.256262400000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.256262400000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.418175670000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.418175670000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.418175670000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.418175670000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.581824330000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.581824330000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.581824330000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.581824330000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.243737600000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.243737600000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.243737600000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.243737600000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.756262400000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.756262400000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.756262400000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.756262400000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 25 coordinates: [ 0.250000000000000, 0.918175670000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.750000000000000, 0.918175670000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 27 coordinates: [ 0.250000000000000, 0.918175670000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.750000000000000, 0.918175670000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 29 coordinates: [ 0.250000000000000, 0.081824330000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 30 coordinates: [ 0.750000000000000, 0.081824330000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 31 coordinates: [ 0.250000000000000, 0.081824330000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 32 coordinates: [ 0.750000000000000, 0.081824330000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: O # 33 coordinates: [ 0.375000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.875000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.375000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.875000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.375000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.875000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.375000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.875000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.127702570000000, 0.580143160000000, 0.495735625000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.627702570000000, 0.580143160000000, 0.495735625000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.127702570000000, 0.580143160000000, 0.995735625000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.627702570000000, 0.580143160000000, 0.995735625000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.372297430000000, 0.580143160000000, 0.254264375000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.872297430000000, 0.580143160000000, 0.254264375000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.372297430000000, 0.580143160000000, 0.754264375000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.872297430000000, 0.580143160000000, 0.754264375000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.372297430000000, 0.419856840000000, 0.004264375000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.872297430000000, 0.419856840000000, 0.004264375000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.372297430000000, 0.419856840000000, 0.504264375000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.872297430000000, 0.419856840000000, 0.504264375000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.127702570000000, 0.419856840000000, 0.245735625000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.627702570000000, 0.419856840000000, 0.245735625000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.127702570000000, 0.419856840000000, 0.745735625000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.627702570000000, 0.419856840000000, 0.745735625000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.125000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.625000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 59 coordinates: [ 0.125000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 60 coordinates: [ 0.625000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 61 coordinates: [ 0.125000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.625000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 63 coordinates: [ 0.125000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 64 coordinates: [ 0.625000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 65 coordinates: [ 0.377702570000000, 0.080143160000000, 0.495735625000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.877702570000000, 0.080143160000000, 0.495735625000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 67 coordinates: [ 0.377702570000000, 0.080143160000000, 0.995735625000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 68 coordinates: [ 0.877702570000000, 0.080143160000000, 0.995735625000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 69 coordinates: [ 0.122297430000000, 0.080143160000000, 0.254264375000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.622297430000000, 0.080143160000000, 0.254264375000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 71 coordinates: [ 0.122297430000000, 0.080143160000000, 0.754264375000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 72 coordinates: [ 0.622297430000000, 0.080143160000000, 0.754264375000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 73 coordinates: [ 0.122297430000000, 0.919856840000000, 0.004264375000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.622297430000000, 0.919856840000000, 0.004264375000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.122297430000000, 0.919856840000000, 0.504264375000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.622297430000000, 0.919856840000000, 0.504264375000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.377702570000000, 0.919856840000000, 0.245735625000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.877702570000000, 0.919856840000000, 0.245735625000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.377702570000000, 0.919856840000000, 0.745735625000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.877702570000000, 0.919856840000000, 0.745735625000000 ] mass: 15.999400 reduced_to: 53 - symbol: Pb # 81 coordinates: [ 0.000000000000000, 0.910944080000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 82 coordinates: [ 0.500000000000000, 0.910944080000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 83 coordinates: [ 0.000000000000000, 0.910944080000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 84 coordinates: [ 0.500000000000000, 0.910944080000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 85 coordinates: [ 0.000000000000000, 0.089055920000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 86 coordinates: [ 0.500000000000000, 0.089055920000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 87 coordinates: [ 0.000000000000000, 0.089055920000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 88 coordinates: [ 0.500000000000000, 0.089055920000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 89 coordinates: [ 0.250000000000000, 0.410944080000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 90 coordinates: [ 0.750000000000000, 0.410944080000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 91 coordinates: [ 0.250000000000000, 0.410944080000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 92 coordinates: [ 0.750000000000000, 0.410944080000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 93 coordinates: [ 0.250000000000000, 0.589055920000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 94 coordinates: [ 0.750000000000000, 0.589055920000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 95 coordinates: [ 0.250000000000000, 0.589055920000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 96 coordinates: [ 0.750000000000000, 0.589055920000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 85born_effective_charge:- # 1 (Li) - [ 1.080804910000000, 0.000000000000000, 0.023537820000000 ] - [ -0.000000000000000, 1.260843560000000, 0.000000000000000 ] - [ 0.042370160000000, 0.000000000000000, 1.095356810000000 ]- # 2 (Li) - [ 1.080804910000000, 0.000000000000000, 0.023537820000000 ] - [ -0.000000000000000, 1.260843560000000, 0.000000000000000 ] - [ 0.042370160000000, 0.000000000000000, 1.095356810000000 ]- # 3 (Li) - [ 1.419805840000000, -0.000000000000000, -0.039563010000000 ] - [ 0.000000000000000, 0.975852190000000, -0.000000000000000 ] - [ -0.131002170000000, 0.000000000000000, 1.096221540000000 ]- # 4 (Li) - [ 1.419805840000000, -0.000000000000000, -0.039563010000000 ] - [ 0.000000000000000, 0.975852190000000, -0.000000000000000 ] - [ -0.131002170000000, 0.000000000000000, 1.096221540000000 ]- # 5 (O) - [ -2.002449670000000, -0.887412020000000, -0.720950760000000 ] - [ -0.562108310000000, -2.569733690000000, -0.924816310000000 ] - [ -0.524131560000000, -0.865993990000000, -2.412972340000000 ]- # 6 (O) - [ -2.002449670000000, 0.887412020000000, -0.720950760000000 ] - [ 0.562108310000000, -2.569733690000000, 0.924816310000000 ] - [ -0.524131560000000, 0.865993990000000, -2.412972340000000 ]- # 7 (O) - [ -1.928026720000000, -0.031041930000000, 0.323806920000000 ] - [ -0.148143620000000, -2.080281360000000, 0.572868060000000 ] - [ 0.160271860000000, 0.422841830000000, -2.274844380000000 ]- # 8 (O) - [ -1.928026720000000, 0.031041930000000, 0.323806920000000 ] - [ 0.148143620000000, -2.080281360000000, -0.572868060000000 ] - [ 0.160271860000000, -0.422841830000000, -2.274844380000000 ]- # 9 (O) - [ -1.928026720000000, -0.031041930000000, 0.323806920000000 ] - [ -0.148143620000000, -2.080281360000000, 0.572868060000000 ] - [ 0.160271860000000, 0.422841830000000, -2.274844380000000 ]- # 10 (O) - [ -1.928026720000000, 0.031041930000000, 0.323806920000000 ] - [ 0.148143620000000, -2.080281360000000, -0.572868060000000 ] - [ 0.160271860000000, -0.422841830000000, -2.274844380000000 ]- # 11 (Pb) - [ 3.357892360000000, 0.000000000000000, 0.089362120000000 ] - [ -0.000000000000000, 4.493600650000000, 0.000000000000000 ] - [ 0.292219860000000, -0.000000000000000, 4.771082750000000 ]- # 12 (Pb) - [ 3.357892360000000, 0.000000000000000, 0.089362120000000 ] - [ -0.000000000000000, 4.493600650000000, 0.000000000000000 ] - [ 0.292219860000000, -0.000000000000000, 4.771082750000000 ]dielectric_constant: - [ 5.180775610000000, 0.000000000000000, 0.157275700000000 ] - [ 0.000000000000000, 5.692762630000000, 0.000000000000000 ] - 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