# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8015a01d-8f9e-4cc2-ac43-7094807ca800/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 CdHClO / P6_3mc (186) / materials id 644222](https://mdr.nims.go.jp/datasets/1f96976f-9d99-4a74-a162-39c8b5cc029c)

## 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: "P6_3mc"  number: 186  Hall_symbol: "P 6c -2c"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.666915350000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.833457680000000,     3.175641839999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.197354050000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.507588400000000 ]    mass: 112.411000  - symbol: Cd # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.007588400000000 ]    mass: 112.411000  - symbol: H  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.683380880000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.183380880000000 ]    mass: 1.007940  - symbol: Cl # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.842609690000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.342609690000000 ]    mass: 35.453000  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.586831040000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.086831040000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.272708776874274,     0.157448486496684,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.314896972134616,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.098064654330601 ] # c*unit_cell:  lattice:  - [     3.666915350000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.833457680000000,     3.175641840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.197354050000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.507588400000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.007588400000000 ]    mass: 112.411000    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.683380880000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.183380880000000 ]    mass: 1.007940    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.842609690000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.342609690000000 ]    mass: 35.453000    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.586831040000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.086831040000000 ]    mass: 15.999400    reduced_to: 8supercell:  lattice:  - [    11.000746050000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.500373039999999,     9.526925519999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.394708099999999 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.253794200000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.253794200000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.253794200000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.253794200000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.253794200000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.253794200000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.253794200000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.253794200000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.253794200000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.753794200000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.753794200000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.753794200000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.753794200000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.753794200000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.753794200000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.753794200000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.753794200000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.753794200000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.003794200000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.003794200000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.003794200000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.003794200000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.003794200000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.003794200000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.003794200000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.003794200000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.003794200000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.503794200000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.503794200000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.503794200000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.503794200000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.503794200000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.503794200000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.503794200000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.503794200000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.503794200000000 ]    mass: 112.411000    reduced_to: 19  - symbol: H  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.341690440000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.341690440000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.341690440000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.341690440000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.341690440000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.341690440000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.341690440000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.341690440000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.341690440000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.841690440000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.841690440000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.841690440000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.841690440000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.841690440000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.841690440000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.841690440000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.841690440000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.841690440000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.091690440000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.091690440000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.091690440000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.091690440000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.091690440000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.091690440000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.091690440000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.091690440000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.091690440000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.591690440000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.591690440000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.591690440000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.591690440000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.591690440000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.591690440000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.591690440000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.591690440000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.591690440000000 ]    mass: 1.007940    reduced_to: 55  - symbol: Cl # 73    coordinates: [  0.222222223333333,  0.111111110000000,  0.421304845000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 74    coordinates: [  0.555555556666667,  0.111111110000000,  0.421304845000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 75    coordinates: [  0.888888890000000,  0.111111110000000,  0.421304845000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 76    coordinates: [  0.222222223333333,  0.444444443333333,  0.421304845000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 77    coordinates: [  0.555555556666667,  0.444444443333333,  0.421304845000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 78    coordinates: [  0.888888890000000,  0.444444443333333,  0.421304845000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 79    coordinates: [  0.222222223333333,  0.777777776666667,  0.421304845000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 80    coordinates: [  0.555555556666667,  0.777777776666667,  0.421304845000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 81    coordinates: [  0.888888890000000,  0.777777776666667,  0.421304845000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 82    coordinates: [  0.222222223333333,  0.111111110000000,  0.921304845000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 83    coordinates: [  0.555555556666667,  0.111111110000000,  0.921304845000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 84    coordinates: [  0.888888890000000,  0.111111110000000,  0.921304845000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 85    coordinates: [  0.222222223333333,  0.444444443333333,  0.921304845000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 86    coordinates: [  0.555555556666667,  0.444444443333333,  0.921304845000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 87    coordinates: [  0.888888890000000,  0.444444443333333,  0.921304845000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 88    coordinates: [  0.222222223333333,  0.777777776666667,  0.921304845000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 89    coordinates: [  0.555555556666667,  0.777777776666667,  0.921304845000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 90    coordinates: [  0.888888890000000,  0.777777776666667,  0.921304845000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 91    coordinates: [  0.111111110000000,  0.222222223333333,  0.171304845000000 ]    mass: 35.453000    reduced_to: 91  - symbol: Cl # 92    coordinates: [  0.444444443333333,  0.222222223333333,  0.171304845000000 ]    mass: 35.453000    reduced_to: 91  - symbol: Cl # 93    coordinates: [  0.777777776666667,  0.222222223333333,  0.171304845000000 ]    mass: 35.453000    reduced_to: 91  - 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symbol: Cl # 102    coordinates: [  0.777777776666667,  0.222222223333333,  0.671304845000000 ]    mass: 35.453000    reduced_to: 91  - symbol: Cl # 103    coordinates: [  0.111111110000000,  0.555555556666667,  0.671304845000000 ]    mass: 35.453000    reduced_to: 91  - symbol: Cl # 104    coordinates: [  0.444444443333333,  0.555555556666667,  0.671304845000000 ]    mass: 35.453000    reduced_to: 91  - symbol: Cl # 105    coordinates: [  0.777777776666667,  0.555555556666667,  0.671304845000000 ]    mass: 35.453000    reduced_to: 91  - symbol: Cl # 106    coordinates: [  0.111111110000000,  0.888888890000000,  0.671304845000000 ]    mass: 35.453000    reduced_to: 91  - symbol: Cl # 107    coordinates: [  0.444444443333333,  0.888888890000000,  0.671304845000000 ]    mass: 35.453000    reduced_to: 91  - symbol: Cl # 108    coordinates: [  0.777777776666667,  0.888888890000000,  0.671304845000000 ]    mass: 35.453000    reduced_to: 91  - symbol: O  # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.293415520000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 110    coordinates: [  0.333333333333333,  0.000000000000000,  0.293415520000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 111    coordinates: [  0.666666666666667,  0.000000000000000,  0.293415520000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 112    coordinates: [  0.000000000000000,  0.333333333333333,  0.293415520000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 113    coordinates: [  0.333333333333333,  0.333333333333333,  0.293415520000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 114    coordinates: [  0.666666666666667,  0.333333333333333,  0.293415520000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 115    coordinates: [  0.000000000000000,  0.666666666666667,  0.293415520000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 116    coordinates: [  0.333333333333333,  0.666666666666667,  0.293415520000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 117    coordinates: [  0.666666666666667,  0.666666666666667,  0.293415520000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 118    coordinates: [  0.000000000000000,  0.000000000000000,  0.793415520000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 119    coordinates: [  0.333333333333333,  0.000000000000000,  0.793415520000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 120    coordinates: [  0.666666666666667,  0.000000000000000,  0.793415520000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 121    coordinates: [  0.000000000000000,  0.333333333333333,  0.793415520000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 122    coordinates: [  0.333333333333333,  0.333333333333333,  0.793415520000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 123    coordinates: [  0.666666666666667,  0.333333333333333,  0.793415520000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 124    coordinates: [  0.000000000000000,  0.666666666666667,  0.793415520000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 125    coordinates: [  0.333333333333333,  0.666666666666667,  0.793415520000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 126    coordinates: [  0.666666666666667,  0.666666666666667,  0.793415520000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 127    coordinates: [  0.000000000000000,  0.000000000000000,  0.043415520000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 128    coordinates: [  0.333333333333333,  0.000000000000000,  0.043415520000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 129    coordinates: [  0.666666666666667,  0.000000000000000,  0.043415520000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 130    coordinates: [  0.000000000000000,  0.333333333333333,  0.043415520000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 131    coordinates: [  0.333333333333333,  0.333333333333333,  0.043415520000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 132    coordinates: [  0.666666666666667,  0.333333333333333,  0.043415520000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 133    coordinates: [  0.000000000000000,  0.666666666666667,  0.043415520000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 134    coordinates: [  0.333333333333333,  0.666666666666667,  0.043415520000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 135    coordinates: [  0.666666666666667,  0.666666666666667,  0.043415520000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 136    coordinates: [  0.000000000000000,  0.000000000000000,  0.543415520000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 137    coordinates: [  0.333333333333333,  0.000000000000000,  0.543415520000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 138    coordinates: [  0.666666666666667,  0.000000000000000,  0.543415520000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 139    coordinates: [  0.000000000000000,  0.333333333333333,  0.543415520000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 140    coordinates: [  0.333333333333333,  0.333333333333333,  0.543415520000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 141    coordinates: [  0.666666666666667,  0.333333333333333,  0.543415520000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 142    coordinates: [  0.000000000000000,  0.666666666666667,  0.543415520000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 143    coordinates: [  0.333333333333333,  0.666666666666667,  0.543415520000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 144    coordinates: [  0.666666666666667,  0.666666666666667,  0.543415520000000 ]    mass: 15.999400    reduced_to: 127born_effective_charge:- # 1 (Cd)  - [  2.521564140000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.521564140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.077610480000000 ]- # 2 (Cd)  - [  2.521564140000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.521564140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.077610480000000 ]- # 3 (H)  - [  0.398592260000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.398592260000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.599351070000000 ]- # 4 (H)  - [  0.398592260000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.398592260000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.599351070000000 ]- # 5 (Cl)  - [ -1.304546070000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.304546070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.162956740000000 ]- # 6 (Cl)  - [ -1.304546070000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.304546070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.162956740000000 ]- # 7 (O)  - [ -1.615610340000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.615610340000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.514004820000000 ]- # 8 (O)  - [ -1.615610340000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.615610340000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.514004820000000 ]dielectric_constant:  - [  3.837354720000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.837354720000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.481346840000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0868628000000000,  0.0008200800000000,  0.0002306200000000 ]  - [   0.0133988000000000,  0.0013030500000000, -0.0002017900000000 ]  - [   0.0132676200000000, -0.0013020300000000,  0.0013629300000000 ]  - [  -0.0003525300000000, -0.0065994300000000, -0.0016897100000000 ]  - [  -0.0003831300000000,  0.0066141500000000,  0.0028644900000000 ]  - [   0.0023930900000000,  0.0000052500000000,  0.0005782700000000 ]  - [  -0.0003729800000000, -0.0092272400000000, -0.0024831300000000 ]  - [   0.0023927500000000, -0.0000046200000000,  0.0005827600000000 ]  - [  -0.0003624600000000,  0.0091968200000000,  0.0036357000000000 ]  - [  -0.0000465100000000, -0.0000001400000000,  0.0005803000000000 ]  - [   0.0000226300000000,  0.0000009200000000,  0.0005502100000000 ]  - [   0.0000230500000000, -0.0000005300000000,  0.0006107600000000 ]  - [  -0.0000117300000000, -0.0000191200000000,  0.0005892900000000 ]  - [  -0.0000113400000000,  0.0000193000000000,  0.0005718800000000 ]  - [   0.0000212900000000, -0.0000003500000000,  0.0005806500000000 ]  - [  -0.0000113600000000, -0.0000203500000000,  0.0005588400000000 ]  - [   0.0000214800000000, -0.0000002300000000,  0.0005804600000000 ]  - [  -0.0000119100000000,  0.0000206800000000,  0.0006019900000000 ]  - [  -0.0005380500000000, -0.0001411400000000,  0.0024186600000000 ]  - [  -0.0005372200000000,  0.0001392400000000, -0.0012590600000000 ]  - [   0.0010120800000000,  0.0000002200000000,  0.0005792900000000 ]  - [   0.0000178400000000, -0.0005726600000000,  0.0008882800000000 ]  - [  -0.0000402200000000, -0.0000001800000000,  0.0005802400000000 ]  - [   0.0000211300000000,  0.0005734700000000,  0.0002731300000000 ]  - [  -0.0007804400000000, -0.0000019100000000,  0.0005846400000000 ]  - [   0.0004002600000000, -0.0002551500000000,  0.0000746900000000 ]  - [   0.0004018900000000,  0.0002544400000000,  0.0010842700000000 ]  - [  -0.0005345700000000, -0.0001406700000000,  0.0003157900000000 ]  - [  -0.0005410200000000,  0.0001394800000000,  0.0008443900000000 ]  - [   0.0010121500000000,  0.0000002600000000,  0.0005822500000000 ]  - [   0.0000208400000000, -0.0005732800000000,  0.0008966300000000 ]  - [  -0.0000409600000000, -0.0000014700000000,  0.0005804000000000 ]  - [   0.0000188300000000,  0.0005725000000000,  0.0002646100000000 ]  - [  -0.0007803500000000,  0.0000024600000000,  0.0005791800000000 ]  - [   0.0004006100000000, -0.0002565100000000,  0.0011576500000000 ]  - [   0.0004016300000000,  0.0002540300000000,  0.0000053300000000 ]  - [   0.0006843300000000,  0.0004666900000000, -0.0021145100000000 ]  - [   0.0007298400000000, -0.0005039500000000,  0.0031252700000000 ]  - [   0.0003904400000000, -0.0000006100000000,  0.0004959600000000 ]  - [  -0.0000133700000000, -0.0001537100000000,  0.0000750600000000 ]  - [  -0.0001332200000000, -0.0000087900000000,  0.0004963800000000 ]  - [  -0.0000141800000000,  0.0001536000000000,  0.0009371300000000 ]  - [  -0.0002799100000000, -0.0000003200000000,  0.0005010500000000 ]  - [   0.0001390700000000, -0.0001453700000000,  0.0006685000000000 ]  - [   0.0001387700000000,  0.0001450600000000,  0.0003285000000000 ]  - [  -0.0000270100000000, -0.0000025100000000,  0.0005145500000000 ]  - [  -0.0000270200000000,  0.0000020700000000,  0.0004886200000000 ]  - [   0.0000542200000000, -0.0000001300000000,  0.0004971700000000 ]  - [   0.0000118100000000, -0.0000254800000000,  0.0005195700000000 ]  - [  -0.0000230400000000, -0.0000001900000000,  0.0004982500000000 ]  - [   0.0000119700000000,  0.0000252200000000,  0.0004899700000000 ]  - [  -0.0000320200000000, -0.0000001700000000,  0.0004931700000000 ]  - [   0.0000161000000000, -0.0000220900000000,  0.0005084500000000 ]  - [   0.0000162600000000,  0.0000218600000000,  0.0005008800000000 ]  - [  -0.0002486400000000,  0.0010240300000000,  0.0012143200000000 ]  - [  -0.0002535400000000, -0.0010278700000000, -0.0002172700000000 ]  - [   0.0005830600000000, -0.0000001600000000,  0.0005025400000000 ]  - [   0.0013080900000000, -0.0006105200000000,  0.0011180000000000 ]  - [  -0.0020280900000000,  0.0000004400000000,  0.0005055800000000 ]  - [   0.0013064800000000,  0.0006104500000000, -0.0001182200000000 ]  - [   0.0002498900000000,  0.0000039000000000,  0.0005056600000000 ]  - [  -0.0000984500000000, -0.0003942700000000,  0.0003405900000000 ]  - [  -0.0000985300000000,  0.0003927100000000,  0.0006540200000000 ]  - [   0.0000427900000000,  0.0000393100000000,  0.0004693400000000 ]  - [   0.0000433700000000, -0.0000396400000000,  0.0005310800000000 ]  - [  -0.0000697700000000, -0.0000000200000000,  0.0005037600000000 ]  - [   0.0000099400000000,  0.0000447300000000,  0.0004842400000000 ]  - [  -0.0000252900000000,  0.0000001100000000,  0.0005024800000000 ]  - [   0.0000100300000000, -0.0000451300000000,  0.0005152200000000 ]  - [   0.0000878000000000, -0.0000001200000000,  0.0005014500000000 ]  - [  -0.0000437000000000,  0.0000149900000000,  0.0005253900000000 ]  - [  -0.0000437400000000, -0.0000151200000000,  0.0004763000000000 ]  - [   0.0016206000000000, -0.0000033600000000, -0.0004583400000000 ]  - [  -0.0006615500000000, -0.0002870700000000, -0.0017872100000000 ]  - [  -0.0006604100000000,  0.0002864800000000,  0.0008594100000000 ]  - [   0.0000966700000000,  0.0002644800000000, -0.0002767100000000 ]  - [   0.0001001200000000, -0.0002640900000000, -0.0006427800000000 ]  - [  -0.0001523300000000, -0.0000011400000000, -0.0004623800000000 ]  - [   0.0001962600000000,  0.0006694000000000, -0.0016022700000000 ]  - [  -0.0003620000000000,  0.0000004100000000, -0.0004606800000000 ]  - [   0.0001956400000000, -0.0006683800000000,  0.0006781300000000 ]  - [   0.0001968800000000, -0.0000000700000000, -0.0004608600000000 ]  - [  -0.0000955200000000,  0.0000478200000000, -0.0002977200000000 ]  - [  -0.0000956500000000, -0.0000484200000000, -0.0006238900000000 ]  - [   0.0000942200000000,  0.0000736400000000, -0.0004964400000000 ]  - [   0.0000939100000000, -0.0000741400000000, -0.0004246500000000 ]  - [  -0.0001966800000000, -0.0000005800000000, -0.0004612400000000 ]  - [   0.0000219200000000,  0.0001030100000000, -0.0003335600000000 ]  - [  -0.0000437400000000, -0.0000004200000000, -0.0004604000000000 ]  - [   0.0000211100000000, -0.0001035700000000, -0.0005879900000000 ]  - [   0.0067851000000000, -0.0022784600000000,  0.0057661200000000 ]  - [   0.0070363400000000,  0.0024726900000000, -0.0070135300000000 ]  - [  -0.0022178100000000, -0.0000013300000000, -0.0004588300000000 ]  - [  -0.0004145200000000,  0.0010373000000000, -0.0005758600000000 ]  - [   0.0007266900000000,  0.0000010500000000, -0.0004643300000000 ]  - [  -0.0004170200000000, -0.0010434800000000, -0.0003432800000000 ]  - [   0.0027972400000000,  0.0000138500000000, -0.0004449000000000 ]  - [  -0.0014787300000000,  0.0012769800000000,  0.0006769400000000 ]  - [  -0.0014767100000000, -0.0012685000000000, -0.0015970600000000 ]  - [   0.0000108500000000,  0.0000079200000000, -0.0004342900000000 ]  - [   0.0000108900000000, -0.0000082100000000, -0.0004871400000000 ]  - [  -0.0000221100000000, -0.0000002800000000, -0.0004609900000000 ]  - [   0.0000048500000000,  0.0000152100000000, -0.0004570800000000 ]  - [  -0.0000089000000000,  0.0000002300000000, -0.0004603400000000 ]  - [   0.0000047200000000, -0.0000158200000000, -0.0004644100000000 ]  - [   0.0000248400000000, -0.0000001900000000, -0.0004606000000000 ]  - [  -0.0000112100000000,  0.0000016200000000, -0.0004815000000000 ]  - [  -0.0000121800000000, -0.0000017100000000, -0.0004397500000000 ]  - [   0.0230748000000000,  0.0112133100000000, -0.0139504200000000 ]  - [   0.0242541800000000, -0.0120684000000000,  0.0134168000000000 ]  - [  -0.0036920600000000,  0.0000017900000000, -0.0006135500000000 ]  - [  -0.0018927100000000,  0.0021184400000000,  0.0000406400000000 ]  - [   0.0035067100000000, -0.0000803600000000, -0.0006742300000000 ]  - [  -0.0018959500000000, -0.0021351500000000, -0.0012940000000000 ]  - [   0.0017892900000000, -0.0000031900000000, -0.0006191200000000 ]  - [  -0.0009421300000000,  0.0015897200000000, -0.0006739100000000 ]  - [  -0.0009416100000000, -0.0015858500000000, -0.0005623000000000 ]  - [   0.0000292400000000, -0.0000032700000000, -0.0006385600000000 ]  - [   0.0000292000000000,  0.0000025500000000, -0.0006047800000000 ]  - [  -0.0000566100000000, -0.0000003600000000, -0.0006159000000000 ]  - [  -0.0000164300000000,  0.0000237400000000, -0.0006425800000000 ]  - [   0.0000342900000000, -0.0000003600000000, -0.0006174100000000 ]  - [  -0.0000164700000000, -0.0000245400000000, -0.0006098500000000 ]  - [   0.0000253600000000, -0.0000002500000000, -0.0006101900000000 ]  - [  -0.0000118400000000,  0.0000255200000000, -0.0006297300000000 ]  - [  -0.0000118900000000, -0.0000261000000000, -0.0006223300000000 ]  - [   0.0003693300000000, -0.0008612900000000, -0.0014987100000000 ]  - [   0.0003733500000000,  0.0008644500000000,  0.0002623200000000 ]  - [  -0.0007223400000000, -0.0000000600000000, -0.0006228500000000 ]  - [  -0.0011078500000000,  0.0005178700000000, -0.0017501600000000 ]  - [   0.0018659000000000, -0.0000002500000000, -0.0006254800000000 ]  - [  -0.0011067300000000, -0.0005178900000000,  0.0005123800000000 ]  - [  -0.0002103500000000, -0.0000031500000000, -0.0006284000000000 ]  - [   0.0000846500000000,  0.0004662300000000, -0.0004270100000000 ]  - [   0.0000838700000000, -0.0004652000000000, -0.0008049900000000 ]  - [   0.0001860000000000,  0.0001063000000000, -0.0004764700000000 ]  - [   0.0001888100000000, -0.0001067800000000, -0.0007624600000000 ]  - [  -0.0003590100000000,  0.0000003600000000, -0.0006253700000000 ]  - [  -0.0000134700000000,  0.0001993600000000, -0.0004398200000000 ]  - [   0.0000028400000000,  0.0000009100000000, -0.0006223700000000 ]  - [  -0.0000125100000000, -0.0001999100000000, -0.0007988400000000 ]  - [   0.0003327700000000, -0.0000002300000000, -0.0006216700000000 ]  - [  -0.0001676700000000,  0.0001108700000000, -0.0007344600000000 ]  - [  -0.0001678300000000, -0.0001100000000000, -0.0005071700000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0410045400000000 ]  - [   0.0007682400000000,  0.0030757000000000, -0.0058168100000000 ]  - [  -0.0007682400000000,  0.0030757000000000, -0.0058168100000000 ]  - [  -0.0030477500000000, -0.0008725300000000, -0.0058168100000000 ]  - [   0.0030477500000000, -0.0008725300000000, -0.0058168100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0018558700000000 ]  - [  -0.0022795100000000, -0.0022031700000000, -0.0058168100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0018555800000000 ]  - [   0.0022795100000000, -0.0022031700000000, -0.0058168100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0016999800000000 ]  - [   0.0000306900000000,  0.0000076300000000,  0.0016330600000000 ]  - [  -0.0000306900000000,  0.0000076300000000,  0.0016330600000000 ]  - [  -0.0000219500000000,  0.0000227700000000,  0.0016330600000000 ]  - [   0.0000219500000000,  0.0000227700000000,  0.0016330600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0016018400000000 ]  - [   0.0000087400000000, -0.0000304000000000,  0.0016330600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0016018200000000 ]  - [  -0.0000087400000000, -0.0000304000000000,  0.0016330600000000 ]  - [   0.0002621600000000, -0.0001513600000000,  0.0024782200000000 ]  - [  -0.0002621600000000, -0.0001513600000000,  0.0024782200000000 ]  - [   0.0000000000000000,  0.0003652700000000,  0.0012611300000000 ]  - [  -0.0003163300000000, -0.0001826300000000,  0.0012611300000000 ]  - [   0.0000000000000000, -0.0006639700000000,  0.0010996200000000 ]  - [   0.0003163300000000, -0.0001826300000000,  0.0012611300000000 ]  - [   0.0000000000000000,  0.0003027100000000,  0.0024782200000000 ]  - [  -0.0005750100000000,  0.0003319800000000,  0.0010996200000000 ]  - [   0.0005750100000000,  0.0003319800000000,  0.0010996200000000 ]  - [  -0.0018496900000000,  0.0010679200000000,  0.0024830700000000 ]  - [   0.0018496900000000,  0.0010679200000000,  0.0024830700000000 ]  - [   0.0000000000000000,  0.0003556200000000,  0.0012584400000000 ]  - 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