# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f9da7758-9221-4e66-94ff-f507f458e01a/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 KCuS / Pnma (62) / materials id 28270](https://mdr.nims.go.jp/datasets/6353ede5-d744-4fee-9b34-a0daa3c03403)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    10.683381860000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.212189900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.201612970000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.088933290000000,  0.750000000000000,  0.224673950000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.588933290000000,  0.750000000000000,  0.275326050000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.911066710000000,  0.250000000000000,  0.775326050000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.411066710000000,  0.250000000000000,  0.724673950000000 ]    mass: 32.065000  - symbol: K  # 5    coordinates: [  0.845825150000000,  0.750000000000000,  0.518632140000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.654174850000000,  0.250000000000000,  0.018632140000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.345825150000000,  0.750000000000000,  0.981367860000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.154174850000000,  0.250000000000000,  0.481367860000000 ]    mass: 39.098300  - symbol: Cu # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000  - symbol: Cu # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000  - symbol: Cu # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000  - symbol: Cu # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000  reciprocal_lattice: # without 2pi  - [     0.093603318977498,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.191857936718691,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.161248372776155 ] # c*unit_cell:  lattice:  - [    10.683381860000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.212189900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.201612970000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.088933290000000,  0.750000000000000,  0.224673950000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.588933290000000,  0.750000000000000,  0.275326050000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.911066710000000,  0.250000000000000,  0.775326050000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.411066710000000,  0.250000000000000,  0.724673950000000 ]    mass: 32.065000    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.845825150000000,  0.750000000000000,  0.518632140000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.654174850000000,  0.250000000000000,  0.018632140000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.345825150000000,  0.750000000000000,  0.981367860000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.154174850000000,  0.250000000000000,  0.481367860000000 ]    mass: 39.098300    reduced_to: 8  - symbol: Cu # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 9  - symbol: Cu # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 10  - symbol: Cu # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 11  - symbol: Cu # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 12supercell:  lattice:  - [    21.366763720000002,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.636569700000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.403225940000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.044466645000000,  0.250000000000000,  0.112336975000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.544466645000000,  0.250000000000000,  0.112336975000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.044466645000000,  0.583333333333333,  0.112336975000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.544466645000000,  0.583333333333333,  0.112336975000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.044466645000000,  0.916666666666667,  0.112336975000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.544466645000000,  0.916666666666667,  0.112336975000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.044466645000000,  0.250000000000000,  0.612336975000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.544466645000000,  0.250000000000000,  0.612336975000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.044466645000000,  0.583333333333333,  0.612336975000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.544466645000000,  0.583333333333333,  0.612336975000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 11    coordinates: [  0.044466645000000,  0.916666666666667,  0.612336975000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 12    coordinates: [  0.544466645000000,  0.916666666666667,  0.612336975000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 13    coordinates: [  0.294466645000000,  0.250000000000000,  0.137663025000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.794466645000000,  0.250000000000000,  0.137663025000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.294466645000000,  0.583333333333333,  0.137663025000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.794466645000000,  0.583333333333333,  0.137663025000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 17    coordinates: [  0.294466645000000,  0.916666666666667,  0.137663025000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 18    coordinates: [  0.794466645000000,  0.916666666666667,  0.137663025000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 19    coordinates: [  0.294466645000000,  0.250000000000000,  0.637663025000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 20    coordinates: [  0.794466645000000,  0.250000000000000,  0.637663025000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 21    coordinates: [  0.294466645000000,  0.583333333333333,  0.637663025000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 22    coordinates: [  0.794466645000000,  0.583333333333333,  0.637663025000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 23    coordinates: [  0.294466645000000,  0.916666666666667,  0.637663025000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 24    coordinates: [  0.794466645000000,  0.916666666666667,  0.637663025000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 25    coordinates: [  0.455533355000000,  0.083333333333333,  0.387663025000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.955533355000000,  0.083333333333333,  0.387663025000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.455533355000000,  0.416666666666667,  0.387663025000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.955533355000000,  0.416666666666667,  0.387663025000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.455533355000000,  0.750000000000000,  0.387663025000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 30    coordinates: [  0.955533355000000,  0.750000000000000,  0.387663025000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 31    coordinates: [  0.455533355000000,  0.083333333333333,  0.887663025000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 32    coordinates: [  0.955533355000000,  0.083333333333333,  0.887663025000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 33    coordinates: [  0.455533355000000,  0.416666666666667,  0.887663025000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 34    coordinates: [  0.955533355000000,  0.416666666666667,  0.887663025000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 35    coordinates: [  0.455533355000000,  0.750000000000000,  0.887663025000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 36    coordinates: [  0.955533355000000,  0.750000000000000,  0.887663025000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 37    coordinates: [  0.205533355000000,  0.083333333333333,  0.362336975000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.705533355000000,  0.083333333333333,  0.362336975000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.205533355000000,  0.416666666666667,  0.362336975000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.705533355000000,  0.416666666666667,  0.362336975000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.205533355000000,  0.750000000000000,  0.362336975000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 42    coordinates: [  0.705533355000000,  0.750000000000000,  0.362336975000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 43    coordinates: [  0.205533355000000,  0.083333333333333,  0.862336975000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 44    coordinates: [  0.705533355000000,  0.083333333333333,  0.862336975000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 45    coordinates: [  0.205533355000000,  0.416666666666667,  0.862336975000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 46    coordinates: [  0.705533355000000,  0.416666666666667,  0.862336975000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 47    coordinates: [  0.205533355000000,  0.750000000000000,  0.862336975000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 48    coordinates: [  0.705533355000000,  0.750000000000000,  0.862336975000000 ]    mass: 32.065000    reduced_to: 37  - symbol: K  # 49    coordinates: [  0.422912575000000,  0.250000000000000,  0.259316070000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 50    coordinates: [  0.922912575000000,  0.250000000000000,  0.259316070000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 51    coordinates: [  0.422912575000000,  0.583333333333333,  0.259316070000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 52    coordinates: [  0.922912575000000,  0.583333333333333,  0.259316070000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 53    coordinates: [  0.422912575000000,  0.916666666666667,  0.259316070000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 54    coordinates: [  0.922912575000000,  0.916666666666667,  0.259316070000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 55    coordinates: [  0.422912575000000,  0.250000000000000,  0.759316070000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 56    coordinates: [  0.922912575000000,  0.250000000000000,  0.759316070000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 57    coordinates: [  0.422912575000000,  0.583333333333333,  0.759316070000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 58    coordinates: [  0.922912575000000,  0.583333333333333,  0.759316070000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 59    coordinates: [  0.422912575000000,  0.916666666666667,  0.759316070000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 60    coordinates: [  0.922912575000000,  0.916666666666667,  0.759316070000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 61    coordinates: [  0.327087425000000,  0.083333333333333,  0.009316070000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 62    coordinates: [  0.827087425000000,  0.083333333333333,  0.009316070000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 63    coordinates: [  0.327087425000000,  0.416666666666667,  0.009316070000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 64    coordinates: [  0.827087425000000,  0.416666666666667,  0.009316070000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 65    coordinates: [  0.327087425000000,  0.750000000000000,  0.009316070000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 66    coordinates: [  0.827087425000000,  0.750000000000000,  0.009316070000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 67    coordinates: [  0.327087425000000,  0.083333333333333,  0.509316070000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 68    coordinates: [  0.827087425000000,  0.083333333333333,  0.509316070000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 69    coordinates: [  0.327087425000000,  0.416666666666667,  0.509316070000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 70    coordinates: [  0.827087425000000,  0.416666666666667,  0.509316070000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 71    coordinates: [  0.327087425000000,  0.750000000000000,  0.509316070000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 72    coordinates: [  0.827087425000000,  0.750000000000000,  0.509316070000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 73    coordinates: [  0.172912575000000,  0.250000000000000,  0.490683930000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 74    coordinates: [  0.672912575000000,  0.250000000000000,  0.490683930000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 75    coordinates: [  0.172912575000000,  0.583333333333333,  0.490683930000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 76    coordinates: [  0.672912575000000,  0.583333333333333,  0.490683930000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 77    coordinates: [  0.172912575000000,  0.916666666666667,  0.490683930000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 78    coordinates: [  0.672912575000000,  0.916666666666667,  0.490683930000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 79    coordinates: [  0.172912575000000,  0.250000000000000,  0.990683930000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 80    coordinates: [  0.672912575000000,  0.250000000000000,  0.990683930000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 81    coordinates: [  0.172912575000000,  0.583333333333333,  0.990683930000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 82    coordinates: [  0.672912575000000,  0.583333333333333,  0.990683930000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 83    coordinates: [  0.172912575000000,  0.916666666666667,  0.990683930000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 84    coordinates: [  0.672912575000000,  0.916666666666667,  0.990683930000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 85    coordinates: [  0.077087425000000,  0.083333333333333,  0.240683930000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 86    coordinates: [  0.577087425000000,  0.083333333333333,  0.240683930000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 87    coordinates: [  0.077087425000000,  0.416666666666667,  0.240683930000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 88    coordinates: [  0.577087425000000,  0.416666666666667,  0.240683930000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 89    coordinates: [  0.077087425000000,  0.750000000000000,  0.240683930000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 90    coordinates: [  0.577087425000000,  0.750000000000000,  0.240683930000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 91    coordinates: [  0.077087425000000,  0.083333333333333,  0.740683930000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 92    coordinates: [  0.577087425000000,  0.083333333333333,  0.740683930000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 93    coordinates: [  0.077087425000000,  0.416666666666667,  0.740683930000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 94    coordinates: [  0.577087425000000,  0.416666666666667,  0.740683930000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 95    coordinates: [  0.077087425000000,  0.750000000000000,  0.740683930000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 96    coordinates: [  0.577087425000000,  0.750000000000000,  0.740683930000000 ]    mass: 39.098300    reduced_to: 85  - symbol: Cu # 97    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 98    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 99    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 100    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 101    coordinates: [  0.000000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 102    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 103    coordinates: [  0.000000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 104    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 105    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 106    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 107    coordinates: [  0.000000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 108    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 63.546000    reduced_to: 97  - symbol: Cu # 109    coordinates: [  0.250000000000000,  0.166666666666667,  0.250000000000000 ]    mass: 63.546000    reduced_to: 109  - symbol: Cu # 110    coordinates: [  0.750000000000000,  0.166666666666667,  0.250000000000000 ]    mass: 63.546000    reduced_to: 109  - symbol: Cu # 111    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 109  - symbol: Cu # 112    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 109  - symbol: Cu # 113    coordinates: [  0.250000000000000,  0.833333333333333,  0.250000000000000 ]    mass: 63.546000    reduced_to: 109  - symbol: Cu # 114    coordinates: [  0.750000000000000,  0.833333333333333,  0.250000000000000 ]    mass: 63.546000    reduced_to: 109  - symbol: Cu # 115    coordinates: [  0.250000000000000,  0.166666666666667,  0.750000000000000 ]    mass: 63.546000    reduced_to: 109  - symbol: Cu # 116    coordinates: [  0.750000000000000,  0.166666666666667,  0.750000000000000 ]    mass: 63.546000    reduced_to: 109  - symbol: Cu # 117    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 109  - symbol: Cu # 118    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 109  - symbol: Cu # 119    coordinates: [  0.250000000000000,  0.833333333333333,  0.750000000000000 ]    mass: 63.546000    reduced_to: 109  - symbol: Cu # 120    coordinates: [  0.750000000000000,  0.833333333333333,  0.750000000000000 ]    mass: 63.546000    reduced_to: 109  - symbol: Cu # 121    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 121  - symbol: Cu # 122    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 121  - symbol: Cu # 123    coordinates: [  0.250000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 63.546000    reduced_to: 121  - symbol: Cu # 124    coordinates: [  0.750000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 63.546000    reduced_to: 121  - symbol: Cu # 125    coordinates: [  0.250000000000000,  0.666666666666667,  0.250000000000000 ]    mass: 63.546000    reduced_to: 121  - symbol: Cu # 126    coordinates: [  0.750000000000000,  0.666666666666667,  0.250000000000000 ]    mass: 63.546000    reduced_to: 121  - symbol: Cu # 127    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 121  - symbol: Cu # 128    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 121  - symbol: Cu # 129    coordinates: [  0.250000000000000,  0.333333333333333,  0.750000000000000 ]    mass: 63.546000    reduced_to: 121  - symbol: Cu # 130    coordinates: [  0.750000000000000,  0.333333333333333,  0.750000000000000 ]    mass: 63.546000    reduced_to: 121  - symbol: Cu # 131    coordinates: [  0.250000000000000,  0.666666666666667,  0.750000000000000 ]    mass: 63.546000    reduced_to: 121  - symbol: Cu # 132    coordinates: [  0.750000000000000,  0.666666666666667,  0.750000000000000 ]    mass: 63.546000    reduced_to: 121  - symbol: Cu # 133    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 133  - symbol: Cu # 134    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 133  - symbol: Cu # 135    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 63.546000    reduced_to: 133  - symbol: Cu # 136    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 63.546000    reduced_to: 133  - symbol: Cu # 137    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 63.546000    reduced_to: 133  - symbol: Cu # 138    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 63.546000    reduced_to: 133  - symbol: Cu # 139    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 133  - symbol: Cu # 140    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 133  - symbol: Cu # 141    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 63.546000    reduced_to: 133  - symbol: Cu # 142    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 63.546000    reduced_to: 133  - symbol: Cu # 143    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 63.546000    reduced_to: 133  - symbol: Cu # 144    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 63.546000    reduced_to: 133born_effective_charge:- # 1 (S)  - [ -1.016434080000000,  0.000000000000000, -0.259240810000000 ]  - [  0.000000000000000, -1.785329680000000,  0.000000000000000 ]  - [ -0.166307600000000,  0.000000000000000, -1.249683050000000 ]- # 2 (S)  - [ -1.016434080000000,  0.000000000000000,  0.259240810000000 ]  - [  0.000000000000000, -1.785329680000000,  0.000000000000000 ]  - [  0.166307600000000,  0.000000000000000, -1.249683050000000 ]- # 3 (S)  - [ -1.016434080000000,  0.000000000000000, -0.259240810000000 ]  - [  0.000000000000000, -1.785329680000000,  0.000000000000000 ]  - [ -0.166307600000000,  0.000000000000000, -1.249683050000000 ]- # 4 (S)  - [ -1.016434080000000,  0.000000000000000,  0.259240810000000 ]  - [  0.000000000000000, -1.785329680000000,  0.000000000000000 ]  - [  0.166307600000000,  0.000000000000000, -1.249683050000000 ]- # 5 (K)  - [  1.170676640000000,  0.000000000000000,  0.110408350000000 ]  - [  0.000000000000000,  1.070215370000000,  0.000000000000000 ]  - [ -0.037074680000000,  0.000000000000000,  1.194798950000000 ]- # 6 (K)  - [  1.170676640000000,  0.000000000000000, -0.110408350000000 ]  - [  0.000000000000000,  1.070215370000000,  0.000000000000000 ]  - [  0.037074680000000,  0.000000000000000,  1.194798950000000 ]- # 7 (K)  - [  1.170676640000000,  0.000000000000000, -0.110408350000000 ]  - [  0.000000000000000,  1.070215370000000,  0.000000000000000 ]  - [  0.037074680000000,  0.000000000000000,  1.194798950000000 ]- # 8 (K)  - [  1.170676640000000,  0.000000000000000,  0.110408350000000 ]  - [  0.000000000000000,  1.070215370000000,  0.000000000000000 ]  - [ -0.037074680000000,  0.000000000000000,  1.194798950000000 ]- # 9 (Cu)  - [ -0.154242560000000,  0.228117020000000,  0.288108090000000 ]  - [  0.384681130000000,  0.715114300000000,  0.599335950000000 ]  - [  0.295859700000000,  0.347588720000000,  0.054884100000000 ]- # 10 (Cu)  - [ -0.154242560000000,  0.228117020000000, -0.288108090000000 ]  - [  0.384681130000000,  0.715114300000000, -0.599335950000000 ]  - [ -0.295859700000000, -0.347588720000000,  0.054884100000000 ]- # 11 (Cu)  - [ -0.154242560000000, -0.228117020000000, -0.288108090000000 ]  - [ -0.384681130000000,  0.715114300000000,  0.599335950000000 ]  - [ -0.295859700000000,  0.347588720000000,  0.054884100000000 ]- # 12 (Cu)  - [ -0.154242560000000, -0.228117020000000,  0.288108090000000 ]  - [ -0.384681130000000,  0.715114300000000, -0.599335950000000 ]  - [  0.295859700000000, -0.347588720000000,  0.054884100000000 ]dielectric_constant:  - [  3.093301380000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.509918530000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.362783640000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0570869300000000,  0.0000000000000000, -0.0422782200000000 ]  - [   0.0047590500000000,  0.0000000000000000,  0.0066833300000000 ]  - [   0.0040665200000000,  0.0000776800000000,  0.0061700400000000 ]  - [   0.0046881600000000, -0.0000046900000000,  0.0066938600000000 ]  - [   0.0040665200000000, -0.0000776800000000,  0.0061700400000000 ]  - [   0.0046881600000000,  0.0000046900000000,  0.0066938600000000 ]  - [   0.0042561800000000,  0.0000000000000000,  0.0067364500000000 ]  - [   0.0047039600000000,  0.0000000000000000,  0.0066900400000000 ]  - [   0.0042939500000000, -0.0000885000000000,  0.0067131200000000 ]  - [   0.0046851500000000, -0.0000003200000000,  0.0066912200000000 ]  - [   0.0042939500000000,  0.0000885000000000,  0.0067131200000000 ]  - [   0.0046851500000000,  0.0000003200000000,  0.0066912200000000 ]  - [   0.0052753300000000,  0.0000000000000000, -0.0063498800000000 ]  - [   0.0052702400000000,  0.0000000000000000, -0.0067403800000000 ]  - [   0.0046196800000000,  0.0001471900000000, -0.0067330900000000 ]  - 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[   0.0009039600000000,  0.0000206500000000, -0.0011211300000000 ]  - [   0.0013031900000000,  0.0001253300000000, -0.0012462000000000 ]  - [   0.0009039600000000, -0.0000206500000000, -0.0011211300000000 ]  - [   0.0094572900000000,  0.0000000000000000, -0.0055158700000000 ]  - [   0.0008277600000000,  0.0000000000000000, -0.0012019100000000 ]  - [   0.0013521900000000, -0.0001947500000000, -0.0011536300000000 ]  - [   0.0008996100000000,  0.0000137600000000, -0.0011462300000000 ]  - [   0.0013521900000000,  0.0001947500000000, -0.0011536300000000 ]  - [   0.0008996100000000, -0.0000137600000000, -0.0011462300000000 ]  - [   0.0000430500000000, -0.0013196500000000, -0.0000416200000000 ]  - [  -0.0012517100000000, -0.0000052600000000, -0.0011704100000000 ]  - [   0.0000430500000000,  0.0013196500000000, -0.0000416200000000 ]  - [  -0.0012517100000000,  0.0000052600000000, -0.0011704100000000 ]  - [  -0.0007976900000000,  0.0000000000000000, -0.0010407900000000 ]  - [  -0.0011998900000000,  0.0000000000000000, -0.0011692800000000 ]  - 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[   0.0000178400000000, -0.0000387600000000, -0.0000505600000000 ]  - [  -0.0000632600000000,  0.0005891500000000,  0.0000474400000000 ]  - [   0.0000116200000000,  0.0005404800000000, -0.0000194500000000 ]  - [   0.0001434200000000, -0.0004901100000000, -0.0000115300000000 ]  - [   0.0000607100000000, -0.0006849700000000,  0.0001779600000000 ]  - [  -0.0000221300000000, -0.0000773800000000,  0.0001422700000000 ]  - [   0.0000312800000000, -0.0000080800000000,  0.0000016500000000 ]  - [   0.0000050400000000,  0.0006073600000000, -0.0000562700000000 ]  - [  -0.0000015400000000,  0.0005331100000000,  0.0000255900000000 ]  - [   0.0000048600000000, -0.0006493500000000, -0.0000399000000000 ]  - [   0.0000291800000000, -0.0005866400000000,  0.0000427100000000 ]  - [  -0.0001195600000000, -0.0000609100000000,  0.0001018900000000 ]  - [   0.0000394900000000, -0.0000131900000000,  0.0000261200000000 ]  - [  -0.0000000200000000,  0.0005891600000000, -0.0000518100000000 ]  - [   0.0000058600000000,  0.0005448600000000,  0.0000234000000000 ]  - [  -0.0000221300000000,  0.0000773800000000,  0.0001422700000000 ]  - [   0.0000312800000000,  0.0000080800000000,  0.0000016500000000 ]  - [   0.0001434200000000,  0.0004901100000000, -0.0000115300000000 ]  - [   0.0000607100000000,  0.0006849700000000,  0.0001779600000000 ]  - [   0.0000050400000000, -0.0006073600000000, -0.0000562700000000 ]  - [  -0.0000015400000000, -0.0005331100000000,  0.0000255900000000 ]  - [  -0.0001195600000000,  0.0000609100000000,  0.0001018900000000 ]  - [   0.0000394900000000,  0.0000131900000000,  0.0000261200000000 ]  - [   0.0000048600000000,  0.0006493500000000, -0.0000399000000000 ]  - [   0.0000291800000000,  0.0005866400000000,  0.0000427100000000 ]  - [  -0.0000000200000000, -0.0005891600000000, -0.0000518100000000 ]  - [   0.0000058600000000, -0.0005448600000000,  0.0000234000000000 ]  - [  -0.0001350100000000,  0.0002294300000000,  0.0004910900000000 ]  - [   0.0000194200000000,  0.0000359800000000, -0.0000481300000000 ]  - [   0.0224665400000000, -0.0240280800000000,  0.0238726400000000 ]  - [   0.0000409600000000,  0.0005998800000000, -0.0000570900000000 ]  - [  -0.0000080400000000, -0.0005578100000000,  0.0000580100000000 ]  - [   0.0000119700000000, -0.0005425100000000, -0.0000192700000000 ]  - [  -0.0000047400000000, -0.0000320800000000,  0.0000815400000000 ]  - [   0.0000178400000000,  0.0000387600000000, -0.0000505600000000 ]  - [  -0.0000653500000000,  0.0004863700000000,  0.0000542000000000 ]  - [   0.0000323900000000,  0.0006050400000000, -0.0000523100000000 ]  - [  -0.0000632600000000, -0.0005891500000000,  0.0000474400000000 ]  - [   0.0000116200000000, -0.0005404800000000, -0.0000194500000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0660447000000000,  0.0000000000000000,  0.0566467800000000 ]  - [   0.0043530000000000,  0.0000000000000000,  0.0066246000000000 ]  - [   0.0050347200000000, -0.0001044900000000,  0.0071306400000000 ]  - [   0.0044203800000000, -0.0000208400000000,  0.0066130800000000 ]  - 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