# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f4a0c32c-0d71-4b55-b511-92f787b3fa3b/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 Sn(PbO2)2 / P4_2/mbc (135) / materials id 22467](https://mdr.nims.go.jp/datasets/2b5038e0-56d9-4e74-a4ba-26d843c7d213) ## 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: "P4_2/mbc" number: 135 Hall_symbol: "-P 4c 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.748621419999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.748621419999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.386011530000000 ] # c points: - symbol: O # 1 coordinates: [ 0.095463720000000, 0.373892300000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.904536280000000, 0.626107700000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.595463720000000, 0.126107700000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.404536280000000, 0.873892300000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.126107700000000, 0.404536280000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.873892300000000, 0.595463720000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.626107700000000, 0.095463720000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.373892300000000, 0.904536280000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.333757440000000, 0.166242560000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.666242560000000, 0.833757440000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.833757440000000, 0.333757440000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.166242560000000, 0.666242560000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.833757440000000, 0.333757440000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.166242560000000, 0.666242560000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.333757440000000, 0.166242560000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.666242560000000, 0.833757440000000, 0.250000000000000 ] mass: 15.999400 - symbol: Sn # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 - symbol: Sn # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 - symbol: Sn # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 - symbol: Pb # 21 coordinates: [ 0.660636460000000, 0.359061580000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 22 coordinates: [ 0.339363540000000, 0.640938420000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 23 coordinates: [ 0.160636460000000, 0.140938420000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 24 coordinates: [ 0.839363540000000, 0.859061580000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 25 coordinates: [ 0.140938420000000, 0.839363540000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 26 coordinates: [ 0.859061580000000, 0.160636460000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 27 coordinates: [ 0.640938420000000, 0.660636460000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 28 coordinates: [ 0.359061580000000, 0.339363540000000, 0.500000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.114303723065891, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.114303723065891, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.156592263465581 ] # c*unit_cell: lattice: - [ 8.748621419999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.748621419999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.386011530000000 ] # c points: - symbol: O # 1 coordinates: [ 0.095463720000000, 0.373892300000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.904536280000000, 0.626107700000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.595463720000000, 0.126107700000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.404536280000000, 0.873892300000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.126107700000000, 0.404536280000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.873892300000000, 0.595463720000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.626107700000000, 0.095463720000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.373892300000000, 0.904536280000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.333757440000000, 0.166242560000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.666242560000000, 0.833757440000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.833757440000000, 0.333757440000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.166242560000000, 0.666242560000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.833757440000000, 0.333757440000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.166242560000000, 0.666242560000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.333757440000000, 0.166242560000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.666242560000000, 0.833757440000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 20 - symbol: Pb # 21 coordinates: [ 0.660636460000000, 0.359061580000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.339363540000000, 0.640938420000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.160636460000000, 0.140938420000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.839363540000000, 0.859061580000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 24 - symbol: Pb # 25 coordinates: [ 0.140938420000000, 0.839363540000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.859061580000000, 0.160636460000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 27 coordinates: [ 0.640938420000000, 0.660636460000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 28 coordinates: [ 0.359061580000000, 0.339363540000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 28supercell: lattice: - [ 8.748621419999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.748621419999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.772023060000000 ] # c points: - symbol: O # 1 coordinates: [ 0.095463720000000, 0.373892300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.095463720000000, 0.373892300000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.904536280000000, 0.626107700000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.904536280000000, 0.626107700000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.595463720000000, 0.126107700000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.595463720000000, 0.126107700000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.404536280000000, 0.873892300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.404536280000000, 0.873892300000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.126107700000000, 0.404536280000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.126107700000000, 0.404536280000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.873892300000000, 0.595463720000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.873892300000000, 0.595463720000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.626107700000000, 0.095463720000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.626107700000000, 0.095463720000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.373892300000000, 0.904536280000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.373892300000000, 0.904536280000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.333757440000000, 0.166242560000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.333757440000000, 0.166242560000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.666242560000000, 0.833757440000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.666242560000000, 0.833757440000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.833757440000000, 0.333757440000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.833757440000000, 0.333757440000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.166242560000000, 0.666242560000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.166242560000000, 0.666242560000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.833757440000000, 0.333757440000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.833757440000000, 0.333757440000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.166242560000000, 0.666242560000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.166242560000000, 0.666242560000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.333757440000000, 0.166242560000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.333757440000000, 0.166242560000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.666242560000000, 0.833757440000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.666242560000000, 0.833757440000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: Sn # 33 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 39 - symbol: Sn # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 39 - symbol: Pb # 41 coordinates: [ 0.660636460000000, 0.359061580000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.660636460000000, 0.359061580000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 43 coordinates: [ 0.339363540000000, 0.640938420000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 44 coordinates: [ 0.339363540000000, 0.640938420000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 45 coordinates: [ 0.160636460000000, 0.140938420000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 46 coordinates: [ 0.160636460000000, 0.140938420000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 47 coordinates: [ 0.839363540000000, 0.859061580000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 47 - symbol: Pb # 48 coordinates: [ 0.839363540000000, 0.859061580000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 47 - symbol: Pb # 49 coordinates: [ 0.140938420000000, 0.839363540000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 50 coordinates: [ 0.140938420000000, 0.839363540000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 51 coordinates: [ 0.859061580000000, 0.160636460000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 51 - symbol: Pb # 52 coordinates: [ 0.859061580000000, 0.160636460000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 51 - symbol: Pb # 53 coordinates: [ 0.640938420000000, 0.660636460000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 53 - symbol: Pb # 54 coordinates: [ 0.640938420000000, 0.660636460000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 53 - symbol: Pb # 55 coordinates: [ 0.359061580000000, 0.339363540000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 56 coordinates: [ 0.359061580000000, 0.339363540000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 55born_effective_charge:- # 1 (O) - [ -3.315845530000000, 0.138534880000000, 0.000000000000000 ] - [ 0.395287600000000, -1.728734100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.193278160000000 ]- # 2 (O) - [ -3.315845530000000, 0.138534880000000, 0.000000000000000 ] - [ 0.395287600000000, -1.728734100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.193278160000000 ]- # 3 (O) - [ -3.315845530000000, -0.138534880000000, 0.000000000000000 ] - [ -0.395287600000000, -1.728734100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.193278160000000 ]- # 4 (O) - [ -3.315845530000000, -0.138534880000000, 0.000000000000000 ] - [ -0.395287600000000, -1.728734100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.193278160000000 ]- # 5 (O) - [ -1.728734100000000, 0.395287600000000, 0.000000000000000 ] - [ 0.138534880000000, -3.315845530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.193278160000000 ]- # 6 (O) - [ -1.728734100000000, 0.395287600000000, 0.000000000000000 ] - [ 0.138534880000000, -3.315845530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.193278160000000 ]- # 7 (O) - [ -1.728734100000000, -0.395287600000000, 0.000000000000000 ] - [ -0.138534880000000, -3.315845530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.193278160000000 ]- # 8 (O) - [ -1.728734100000000, -0.395287600000000, 0.000000000000000 ] - [ -0.138534880000000, -3.315845530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.193278160000000 ]- # 9 (O) - [ -2.190626310000000, 0.227444050000000, 0.821465910000000 ] - [ 0.227444050000000, -2.190626310000000, 0.821465900000000 ] - [ 0.925097340000000, 0.925097340000000, -2.720508510000000 ]- # 10 (O) - [ -2.190626310000000, 0.227444050000000, -0.821465910000000 ] - [ 0.227444050000000, -2.190626310000000, -0.821465900000000 ] - [ -0.925097340000000, -0.925097340000000, -2.720508510000000 ]- # 11 (O) - [ -2.190626310000000, -0.227444050000000, -0.821465900000000 ] - [ -0.227444050000000, -2.190626310000000, 0.821465910000000 ] - [ -0.925097340000000, 0.925097340000000, -2.720508510000000 ]- # 12 (O) - [ -2.190626310000000, -0.227444050000000, 0.821465900000000 ] - [ -0.227444050000000, -2.190626310000000, -0.821465910000000 ] - [ 0.925097340000000, -0.925097340000000, -2.720508510000000 ]- # 13 (O) - [ -2.190626310000000, -0.227444050000000, 0.821465900000000 ] - [ -0.227444050000000, -2.190626310000000, -0.821465910000000 ] - [ 0.925097340000000, -0.925097340000000, -2.720508510000000 ]- # 14 (O) - [ -2.190626310000000, -0.227444050000000, -0.821465900000000 ] - [ -0.227444050000000, -2.190626310000000, 0.821465910000000 ] - [ -0.925097340000000, 0.925097340000000, -2.720508510000000 ]- # 15 (O) - [ -2.190626310000000, 0.227444050000000, -0.821465910000000 ] - [ 0.227444050000000, -2.190626310000000, -0.821465900000000 ] - [ -0.925097340000000, -0.925097340000000, -2.720508510000000 ]- # 16 (O) - [ -2.190626310000000, 0.227444050000000, 0.821465910000000 ] - [ 0.227444050000000, -2.190626310000000, 0.821465900000000 ] - [ 0.925097340000000, 0.925097340000000, -2.720508510000000 ]- # 17 (Sn) - [ 3.649330450000000, -0.261778100000000, 0.000000000000000 ] - [ -0.261778100000000, 3.649330450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.445380990000000 ]- # 18 (Sn) - [ 3.649330450000000, 0.261778100000000, 0.000000000000000 ] - [ 0.261778100000000, 3.649330450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.445380990000000 ]- # 19 (Sn) - [ 3.649330450000000, -0.261778100000000, 0.000000000000000 ] - [ -0.261778100000000, 3.649330450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.445380990000000 ]- # 20 (Sn) - [ 3.649330450000000, 0.261778100000000, 0.000000000000000 ] - [ 0.261778100000000, 3.649330450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.445380990000000 ]- # 21 (Pb) - [ 2.849141370000000, 0.673550600000000, 0.000000000000000 ] - [ 0.595231670000000, 2.927360430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.691096180000000 ]- # 22 (Pb) - [ 2.849141370000000, 0.673550600000000, 0.000000000000000 ] - [ 0.595231670000000, 2.927360430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.691096180000000 ]- # 23 (Pb) - [ 2.849141370000000, -0.673550600000000, 0.000000000000000 ] - [ -0.595231670000000, 2.927360430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.691096180000000 ]- # 24 (Pb) - [ 2.849141370000000, -0.673550600000000, 0.000000000000000 ] - [ -0.595231670000000, 2.927360430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.691096180000000 ]- # 25 (Pb) - [ 2.927360430000000, 0.595231670000000, 0.000000000000000 ] - [ 0.673550600000000, 2.849141370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.691096180000000 ]- # 26 (Pb) - [ 2.927360430000000, 0.595231670000000, 0.000000000000000 ] - [ 0.673550600000000, 2.849141370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.691096180000000 ]- # 27 (Pb) - [ 2.927360430000000, -0.595231670000000, 0.000000000000000 ] - [ -0.673550600000000, 2.849141370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.691096180000000 ]- # 28 (Pb) - [ 2.927360430000000, -0.595231670000000, 0.000000000000000 ] - [ -0.673550600000000, 2.849141370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.691096180000000 ]dielectric_constant: - [ 5.573411530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.573411530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.383944250000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1063166500000000, 0.0355793800000000, 0.0000000000000000 ] - [ 0.0006999000000000, 0.0004881400000000, 0.0000000000000000 ] - [ 0.0116943500000000, -0.0175030000000000, 0.0000000000000000 ] - [ -0.0009593500000000, -0.0005526500000000, 0.0000000000000000 ] - [ 0.0111888300000000, -0.0071643800000000, 0.0000000000000000 ] - 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