# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/823eb63c-ef11-4a0a-9024-af51c71a1ccf/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 RbCdCl3 / Pnma (62) / materials id 23390](https://mdr.nims.go.jp/datasets/c3495bd9-cfb4-4155-88d0-e49d2d74e5ec)

## 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,   1 ]primitive_cell:  lattice:  - [     8.941078389999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.016657490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.965744819999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.475017120000000,  0.750000000000000,  0.900689890000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.829744150000000,  0.750000000000000,  0.004247260000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.670255850000000,  0.250000000000000,  0.504247260000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.329744150000000,  0.750000000000000,  0.495752740000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.282972650000000,  0.250000000000000,  0.707838360000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.717027350000000,  0.750000000000000,  0.292161640000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.782972650000000,  0.250000000000000,  0.792161640000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.524982880000000,  0.250000000000000,  0.099310110000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.975017120000000,  0.750000000000000,  0.599310110000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.024982880000000,  0.250000000000000,  0.400689890000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.217027350000000,  0.750000000000000,  0.207838360000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.170255850000000,  0.250000000000000,  0.995752740000000 ]    mass: 35.453000  - symbol: Rb # 13    coordinates: [  0.070326810000000,  0.750000000000000,  0.825941520000000 ]    mass: 85.467800  - symbol: Rb # 14    coordinates: [  0.929673190000000,  0.250000000000000,  0.174058480000000 ]    mass: 85.467800  - symbol: Rb # 15    coordinates: [  0.570326810000000,  0.750000000000000,  0.674058480000000 ]    mass: 85.467800  - symbol: Rb # 16    coordinates: [  0.429673190000000,  0.250000000000000,  0.325941520000000 ]    mass: 85.467800  - symbol: Cd # 17    coordinates: [  0.334523430000000,  0.750000000000000,  0.055604290000000 ]    mass: 112.411000  - symbol: Cd # 18    coordinates: [  0.665476570000000,  0.250000000000000,  0.944395710000000 ]    mass: 112.411000  - symbol: Cd # 19    coordinates: [  0.834523430000000,  0.750000000000000,  0.444395710000000 ]    mass: 112.411000  - symbol: Cd # 20    coordinates: [  0.165476570000000,  0.250000000000000,  0.555604290000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [     0.111843332133005,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.248963224394819,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.066819260386133 ] # c*unit_cell:  lattice:  - [     8.941078389999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.016657490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.965744819999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.475017120000000,  0.750000000000000,  0.900689890000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.829744150000000,  0.750000000000000,  0.004247260000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.670255850000000,  0.250000000000000,  0.504247260000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.329744150000000,  0.750000000000000,  0.495752740000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.282972650000000,  0.250000000000000,  0.707838360000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.717027350000000,  0.750000000000000,  0.292161640000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.782972650000000,  0.250000000000000,  0.792161640000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.524982880000000,  0.250000000000000,  0.099310110000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.975017120000000,  0.750000000000000,  0.599310110000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.024982880000000,  0.250000000000000,  0.400689890000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.217027350000000,  0.750000000000000,  0.207838360000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.170255850000000,  0.250000000000000,  0.995752740000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Rb # 13    coordinates: [  0.070326810000000,  0.750000000000000,  0.825941520000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 14    coordinates: [  0.929673190000000,  0.250000000000000,  0.174058480000000 ]    mass: 85.467800    reduced_to: 14  - symbol: Rb # 15    coordinates: [  0.570326810000000,  0.750000000000000,  0.674058480000000 ]    mass: 85.467800    reduced_to: 15  - symbol: Rb # 16    coordinates: [  0.429673190000000,  0.250000000000000,  0.325941520000000 ]    mass: 85.467800    reduced_to: 16  - symbol: Cd # 17    coordinates: [  0.334523430000000,  0.750000000000000,  0.055604290000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 18    coordinates: [  0.665476570000000,  0.250000000000000,  0.944395710000000 ]    mass: 112.411000    reduced_to: 18  - symbol: Cd # 19    coordinates: [  0.834523430000000,  0.750000000000000,  0.444395710000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 20    coordinates: [  0.165476570000000,  0.250000000000000,  0.555604290000000 ]    mass: 112.411000    reduced_to: 20supercell:  lattice:  - [    17.882156779999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.049972470000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.965744819999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.237508560000000,  0.250000000000000,  0.900689890000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.737508560000000,  0.250000000000000,  0.900689890000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.237508560000000,  0.583333333333333,  0.900689890000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 4    coordinates: [  0.737508560000000,  0.583333333333333,  0.900689890000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 5    coordinates: [  0.237508560000000,  0.916666666666667,  0.900689890000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 6    coordinates: [  0.737508560000000,  0.916666666666667,  0.900689890000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 7    coordinates: [  0.414872075000000,  0.250000000000000,  0.004247260000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.914872075000000,  0.250000000000000,  0.004247260000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 9    coordinates: [  0.414872075000000,  0.583333333333333,  0.004247260000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 10    coordinates: [  0.914872075000000,  0.583333333333333,  0.004247260000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 11    coordinates: [  0.414872075000000,  0.916666666666667,  0.004247260000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 12    coordinates: [  0.914872075000000,  0.916666666666667,  0.004247260000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 13    coordinates: [  0.335127925000000,  0.083333333333333,  0.504247260000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.835127925000000,  0.083333333333333,  0.504247260000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 15    coordinates: [  0.335127925000000,  0.416666666666667,  0.504247260000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 16    coordinates: [  0.835127925000000,  0.416666666666667,  0.504247260000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 17    coordinates: [  0.335127925000000,  0.750000000000000,  0.504247260000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 18    coordinates: [  0.835127925000000,  0.750000000000000,  0.504247260000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 19    coordinates: [  0.164872075000000,  0.250000000000000,  0.495752740000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.664872075000000,  0.250000000000000,  0.495752740000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 21    coordinates: [  0.164872075000000,  0.583333333333333,  0.495752740000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 22    coordinates: [  0.664872075000000,  0.583333333333333,  0.495752740000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 23    coordinates: [  0.164872075000000,  0.916666666666667,  0.495752740000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 24    coordinates: [  0.664872075000000,  0.916666666666667,  0.495752740000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 25    coordinates: [  0.141486325000000,  0.083333333333333,  0.707838360000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.641486325000000,  0.083333333333333,  0.707838360000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 27    coordinates: [  0.141486325000000,  0.416666666666667,  0.707838360000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 28    coordinates: [  0.641486325000000,  0.416666666666667,  0.707838360000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 29    coordinates: [  0.141486325000000,  0.750000000000000,  0.707838360000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 30    coordinates: [  0.641486325000000,  0.750000000000000,  0.707838360000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 31    coordinates: [  0.358513675000000,  0.250000000000000,  0.292161640000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.858513675000000,  0.250000000000000,  0.292161640000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 33    coordinates: [  0.358513675000000,  0.583333333333333,  0.292161640000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 34    coordinates: [  0.858513675000000,  0.583333333333333,  0.292161640000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 35    coordinates: [  0.358513675000000,  0.916666666666667,  0.292161640000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 36    coordinates: [  0.858513675000000,  0.916666666666667,  0.292161640000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 37    coordinates: [  0.391486325000000,  0.083333333333333,  0.792161640000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.891486325000000,  0.083333333333333,  0.792161640000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.391486325000000,  0.416666666666667,  0.792161640000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 40    coordinates: [  0.891486325000000,  0.416666666666667,  0.792161640000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 41    coordinates: [  0.391486325000000,  0.750000000000000,  0.792161640000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 42    coordinates: [  0.891486325000000,  0.750000000000000,  0.792161640000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 43    coordinates: [  0.262491440000000,  0.083333333333333,  0.099310110000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.762491440000000,  0.083333333333333,  0.099310110000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 45    coordinates: [  0.262491440000000,  0.416666666666667,  0.099310110000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 46    coordinates: [  0.762491440000000,  0.416666666666667,  0.099310110000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 47    coordinates: [  0.262491440000000,  0.750000000000000,  0.099310110000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 48    coordinates: [  0.762491440000000,  0.750000000000000,  0.099310110000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 49    coordinates: [  0.487508560000000,  0.250000000000000,  0.599310110000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.987508560000000,  0.250000000000000,  0.599310110000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 51    coordinates: [  0.487508560000000,  0.583333333333333,  0.599310110000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 52    coordinates: [  0.987508560000000,  0.583333333333333,  0.599310110000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 53    coordinates: [  0.487508560000000,  0.916666666666667,  0.599310110000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 54    coordinates: [  0.987508560000000,  0.916666666666667,  0.599310110000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 55    coordinates: [  0.012491440000000,  0.083333333333333,  0.400689890000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 56    coordinates: [  0.512491440000000,  0.083333333333333,  0.400689890000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 57    coordinates: [  0.012491440000000,  0.416666666666667,  0.400689890000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 58    coordinates: [  0.512491440000000,  0.416666666666667,  0.400689890000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 59    coordinates: [  0.012491440000000,  0.750000000000000,  0.400689890000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 60    coordinates: [  0.512491440000000,  0.750000000000000,  0.400689890000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 61    coordinates: [  0.108513675000000,  0.250000000000000,  0.207838360000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 62    coordinates: [  0.608513675000000,  0.250000000000000,  0.207838360000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 63    coordinates: [  0.108513675000000,  0.583333333333333,  0.207838360000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 64    coordinates: [  0.608513675000000,  0.583333333333333,  0.207838360000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 65    coordinates: [  0.108513675000000,  0.916666666666667,  0.207838360000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 66    coordinates: [  0.608513675000000,  0.916666666666667,  0.207838360000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 67    coordinates: [  0.085127925000000,  0.083333333333333,  0.995752740000000 ]    mass: 35.453000    reduced_to: 67  - symbol: Cl # 68    coordinates: [  0.585127925000000,  0.083333333333333,  0.995752740000000 ]    mass: 35.453000    reduced_to: 67  - symbol: Cl # 69    coordinates: [  0.085127925000000,  0.416666666666667,  0.995752740000000 ]    mass: 35.453000    reduced_to: 67  - symbol: Cl # 70    coordinates: [  0.585127925000000,  0.416666666666667,  0.995752740000000 ]    mass: 35.453000    reduced_to: 67  - symbol: Cl # 71    coordinates: [  0.085127925000000,  0.750000000000000,  0.995752740000000 ]    mass: 35.453000    reduced_to: 67  - symbol: Cl # 72    coordinates: [  0.585127925000000,  0.750000000000000,  0.995752740000000 ]    mass: 35.453000    reduced_to: 67  - symbol: Rb # 73    coordinates: [  0.035163405000000,  0.250000000000000,  0.825941520000000 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 74    coordinates: [  0.535163405000000,  0.250000000000000,  0.825941520000000 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 75    coordinates: [  0.035163405000000,  0.583333333333333,  0.825941520000000 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 76    coordinates: [  0.535163405000000,  0.583333333333333,  0.825941520000000 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 77    coordinates: [  0.035163405000000,  0.916666666666667,  0.825941520000000 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 78    coordinates: [  0.535163405000000,  0.916666666666667,  0.825941520000000 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 79    coordinates: [  0.464836595000000,  0.083333333333333,  0.174058480000000 ]    mass: 85.467800    reduced_to: 79  - symbol: Rb # 80    coordinates: [  0.964836595000000,  0.083333333333333,  0.174058480000000 ]    mass: 85.467800    reduced_to: 79  - symbol: Rb # 81    coordinates: [  0.464836595000000,  0.416666666666667,  0.174058480000000 ]    mass: 85.467800    reduced_to: 79  - symbol: Rb # 82    coordinates: [  0.964836595000000,  0.416666666666667,  0.174058480000000 ]    mass: 85.467800    reduced_to: 79  - symbol: Rb # 83    coordinates: [  0.464836595000000,  0.750000000000000,  0.174058480000000 ]    mass: 85.467800    reduced_to: 79  - symbol: Rb # 84    coordinates: [  0.964836595000000,  0.750000000000000,  0.174058480000000 ]    mass: 85.467800    reduced_to: 79  - symbol: Rb # 85    coordinates: [  0.285163405000000,  0.250000000000000,  0.674058480000000 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 86    coordinates: [  0.785163405000000,  0.250000000000000,  0.674058480000000 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 87    coordinates: [  0.285163405000000,  0.583333333333333,  0.674058480000000 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 88    coordinates: [  0.785163405000000,  0.583333333333333,  0.674058480000000 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 89    coordinates: [  0.285163405000000,  0.916666666666667,  0.674058480000000 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 90    coordinates: [  0.785163405000000,  0.916666666666667,  0.674058480000000 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 91    coordinates: [  0.214836595000000,  0.083333333333333,  0.325941520000000 ]    mass: 85.467800    reduced_to: 91  - symbol: Rb # 92    coordinates: [  0.714836595000000,  0.083333333333333,  0.325941520000000 ]    mass: 85.467800    reduced_to: 91  - symbol: Rb # 93    coordinates: [  0.214836595000000,  0.416666666666667,  0.325941520000000 ]    mass: 85.467800    reduced_to: 91  - symbol: Rb # 94    coordinates: [  0.714836595000000,  0.416666666666667,  0.325941520000000 ]    mass: 85.467800    reduced_to: 91  - symbol: Rb # 95    coordinates: [  0.214836595000000,  0.750000000000000,  0.325941520000000 ]    mass: 85.467800    reduced_to: 91  - symbol: Rb # 96    coordinates: [  0.714836595000000,  0.750000000000000,  0.325941520000000 ]    mass: 85.467800    reduced_to: 91  - symbol: Cd # 97    coordinates: [  0.167261715000000,  0.250000000000000,  0.055604290000000 ]    mass: 112.411000    reduced_to: 97  - symbol: Cd # 98    coordinates: [  0.667261715000000,  0.250000000000000,  0.055604290000000 ]    mass: 112.411000    reduced_to: 97  - symbol: Cd # 99    coordinates: [  0.167261715000000,  0.583333333333333,  0.055604290000000 ]    mass: 112.411000    reduced_to: 97  - symbol: Cd # 100    coordinates: [  0.667261715000000,  0.583333333333333,  0.055604290000000 ]    mass: 112.411000    reduced_to: 97  - symbol: Cd # 101    coordinates: [  0.167261715000000,  0.916666666666667,  0.055604290000000 ]    mass: 112.411000    reduced_to: 97  - symbol: Cd # 102    coordinates: [  0.667261715000000,  0.916666666666667,  0.055604290000000 ]    mass: 112.411000    reduced_to: 97  - symbol: Cd # 103    coordinates: [  0.332738285000000,  0.083333333333333,  0.944395710000000 ]    mass: 112.411000    reduced_to: 103  - symbol: Cd # 104    coordinates: [  0.832738285000000,  0.083333333333333,  0.944395710000000 ]    mass: 112.411000    reduced_to: 103  - symbol: Cd # 105    coordinates: [  0.332738285000000,  0.416666666666667,  0.944395710000000 ]    mass: 112.411000    reduced_to: 103  - symbol: Cd # 106    coordinates: [  0.832738285000000,  0.416666666666667,  0.944395710000000 ]    mass: 112.411000    reduced_to: 103  - symbol: Cd # 107    coordinates: [  0.332738285000000,  0.750000000000000,  0.944395710000000 ]    mass: 112.411000    reduced_to: 103  - symbol: Cd # 108    coordinates: [  0.832738285000000,  0.750000000000000,  0.944395710000000 ]    mass: 112.411000    reduced_to: 103  - symbol: Cd # 109    coordinates: [  0.417261715000000,  0.250000000000000,  0.444395710000000 ]    mass: 112.411000    reduced_to: 109  - symbol: Cd # 110    coordinates: [  0.917261715000000,  0.250000000000000,  0.444395710000000 ]    mass: 112.411000    reduced_to: 109  - symbol: Cd # 111    coordinates: [  0.417261715000000,  0.583333333333333,  0.444395710000000 ]    mass: 112.411000    reduced_to: 109  - symbol: Cd # 112    coordinates: [  0.917261715000000,  0.583333333333333,  0.444395710000000 ]    mass: 112.411000    reduced_to: 109  - symbol: Cd # 113    coordinates: [  0.417261715000000,  0.916666666666667,  0.444395710000000 ]    mass: 112.411000    reduced_to: 109  - symbol: Cd # 114    coordinates: [  0.917261715000000,  0.916666666666667,  0.444395710000000 ]    mass: 112.411000    reduced_to: 109  - symbol: Cd # 115    coordinates: [  0.082738285000000,  0.083333333333333,  0.555604290000000 ]    mass: 112.411000    reduced_to: 115  - symbol: Cd # 116    coordinates: [  0.582738285000000,  0.083333333333333,  0.555604290000000 ]    mass: 112.411000    reduced_to: 115  - symbol: Cd # 117    coordinates: [  0.082738285000000,  0.416666666666667,  0.555604290000000 ]    mass: 112.411000    reduced_to: 115  - symbol: Cd # 118    coordinates: [  0.582738285000000,  0.416666666666667,  0.555604290000000 ]    mass: 112.411000    reduced_to: 115  - symbol: Cd # 119    coordinates: [  0.082738285000000,  0.750000000000000,  0.555604290000000 ]    mass: 112.411000    reduced_to: 115  - symbol: Cd # 120    coordinates: [  0.582738285000000,  0.750000000000000,  0.555604290000000 ]    mass: 112.411000    reduced_to: 115born_effective_charge:- # 1 (Cl)  - [ -1.200350930000000,  0.000000000000000,  0.160511020000000 ]  - [  0.000000000000000, -1.310374250000000,  0.000000000000000 ]  - [  0.134807580000000,  0.000000000000000, -1.088384230000000 ]- # 2 (Cl)  - [ -1.142686750000000,  0.000000000000000, -0.244597360000000 ]  - [  0.000000000000000, -1.588287950000000,  0.000000000000000 ]  - [ -0.194109880000000,  0.000000000000000, -0.972580950000000 ]- # 3 (Cl)  - [ -1.142686750000000,  0.000000000000000,  0.244597360000000 ]  - [  0.000000000000000, -1.588287950000000,  0.000000000000000 ]  - [  0.194109880000000,  0.000000000000000, -0.972580950000000 ]- # 4 (Cl)  - [ -1.142686750000000,  0.000000000000000,  0.244597360000000 ]  - [  0.000000000000000, -1.588287950000000,  0.000000000000000 ]  - [  0.194109880000000,  0.000000000000000, -0.972580950000000 ]- # 5 (Cl)  - [ -1.110401720000000,  0.000000000000000, -0.133265220000000 ]  - [  0.000000000000000, -0.950579500000000,  0.000000000000000 ]  - [ -0.160716870000000,  0.000000000000000, -1.352122850000000 ]- # 6 (Cl)  - [ -1.110401720000000,  0.000000000000000, -0.133265220000000 ]  - [  0.000000000000000, -0.950579500000000,  0.000000000000000 ]  - [ -0.160716870000000,  0.000000000000000, -1.352122850000000 ]- # 7 (Cl)  - [ -1.110401720000000,  0.000000000000000,  0.133265220000000 ]  - [  0.000000000000000, -0.950579500000000,  0.000000000000000 ]  - [  0.160716870000000,  0.000000000000000, -1.352122850000000 ]- # 8 (Cl)  - [ -1.200350930000000,  0.000000000000000,  0.160511020000000 ]  - [  0.000000000000000, -1.310374250000000,  0.000000000000000 ]  - [  0.134807580000000,  0.000000000000000, -1.088384230000000 ]- # 9 (Cl)  - [ -1.200350930000000,  0.000000000000000, -0.160511020000000 ]  - [  0.000000000000000, -1.310374250000000,  0.000000000000000 ]  - [ -0.134807580000000,  0.000000000000000, -1.088384230000000 ]- # 10 (Cl)  - [ -1.200350930000000,  0.000000000000000, -0.160511020000000 ]  - [  0.000000000000000, -1.310374250000000,  0.000000000000000 ]  - [ -0.134807580000000,  0.000000000000000, -1.088384230000000 ]- # 11 (Cl)  - [ -1.110401720000000,  0.000000000000000,  0.133265220000000 ]  - [  0.000000000000000, -0.950579500000000,  0.000000000000000 ]  - [  0.160716870000000,  0.000000000000000, -1.352122850000000 ]- # 12 (Cl)  - [ -1.142686750000000,  0.000000000000000, -0.244597360000000 ]  - [  0.000000000000000, -1.588287950000000,  0.000000000000000 ]  - [ -0.194109880000000,  0.000000000000000, -0.972580950000000 ]- # 13 (Rb)  - [  1.358979320000000,  0.000000000000000,  0.040267730000000 ]  - [  0.000000000000000,  1.128541420000000,  0.000000000000000 ]  - [ -0.120725580000000,  0.000000000000000,  1.384271110000000 ]- # 14 (Rb)  - [  1.358979320000000,  0.000000000000000,  0.040267730000000 ]  - [  0.000000000000000,  1.128541420000000,  0.000000000000000 ]  - [ -0.120725580000000,  0.000000000000000,  1.384271110000000 ]- # 15 (Rb)  - [  1.358979320000000,  0.000000000000000, -0.040267730000000 ]  - [  0.000000000000000,  1.128541420000000,  0.000000000000000 ]  - [  0.120725580000000,  0.000000000000000,  1.384271110000000 ]- # 16 (Rb)  - [  1.358979320000000,  0.000000000000000, -0.040267730000000 ]  - [  0.000000000000000,  1.128541420000000,  0.000000000000000 ]  - [  0.120725580000000,  0.000000000000000,  1.384271110000000 ]- # 17 (Cd)  - [  2.094460070000000,  0.000000000000000, -0.229536290000000 ]  - [  0.000000000000000,  2.720700290000000,  0.000000000000000 ]  - [ -0.253268850000000,  0.000000000000000,  2.028816910000000 ]- # 18 (Cd)  - [  2.094460070000000,  0.000000000000000, -0.229536290000000 ]  - [  0.000000000000000,  2.720700290000000,  0.000000000000000 ]  - [ -0.253268850000000,  0.000000000000000,  2.028816910000000 ]- # 19 (Cd)  - [  2.094460070000000,  0.000000000000000,  0.229536290000000 ]  - [  0.000000000000000,  2.720700290000000,  0.000000000000000 ]  - [  0.253268850000000,  0.000000000000000,  2.028816910000000 ]- # 20 (Cd)  - [  2.094460070000000,  0.000000000000000,  0.229536290000000 ]  - [  0.000000000000000,  2.720700290000000,  0.000000000000000 ]  - [  0.253268850000000,  0.000000000000000,  2.028816910000000 ]dielectric_constant:  - [  3.133372760000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.300670220000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.115431060000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0349954400000000,  0.0000000000000000,  0.0020532700000000 ]  - [   0.0004678100000000,  0.0000000000000000, -0.0000267300000000 ]  - [  -0.0009714300000000,  0.0004861800000000,  0.0002771400000000 ]  - [   0.0004115000000000,  0.0000218000000000, -0.0000458600000000 ]  - [  -0.0009714300000000, -0.0004861800000000,  0.0002771400000000 ]  - [   0.0004115000000000, -0.0000218000000000, -0.0000458600000000 ]  - [   0.0082598700000000,  0.0000000000000000,  0.0050815000000000 ]  - [   0.0005533700000000,  0.0000000000000000, -0.0001079000000000 ]  - [  -0.0002400900000000,  0.0001924700000000, -0.0001065700000000 ]  - [   0.0005138700000000, -0.0002053800000000, -0.0000970200000000 ]  - [  -0.0002400900000000, -0.0001924700000000, -0.0001065700000000 ]  - [   0.0005138700000000,  0.0002053800000000, -0.0000970200000000 ]  - [  -0.0002105400000000, -0.0000808400000000, -0.0002671700000000 ]  - [   0.0000446400000000, -0.0000014800000000, -0.0002011500000000 ]  - [  -0.0002105400000000,  0.0000808400000000, -0.0002671700000000 ]  - [   0.0000446400000000,  0.0000014800000000, -0.0002011500000000 ]  - [  -0.0001997600000000,  0.0000000000000000, -0.0001962900000000 ]  - [   0.0000451200000000,  0.0000000000000000, -0.0001850700000000 ]  - [  -0.0001303300000000,  0.0000000000000000,  0.0002687800000000 ]  - [   0.0002466600000000,  0.0000000000000000,  0.0000894800000000 ]  - [  -0.0000603500000000, -0.0001176800000000,  0.0002631400000000 ]  - [   0.0002368400000000, -0.0000013200000000,  0.0001154600000000 ]  - [  -0.0000603500000000,  0.0001176800000000,  0.0002631400000000 ]  - [   0.0002368400000000,  0.0000013200000000,  0.0001154600000000 ]  - [  -0.0000557000000000,  0.0002934200000000,  0.0008531200000000 ]  - [   0.0002322300000000, -0.0000539600000000, -0.0001176500000000 ]  - [  -0.0000557000000000, -0.0002934200000000,  0.0008531200000000 ]  - [   0.0002322300000000,  0.0000539600000000, -0.0001176500000000 ]  - [  -0.0002598500000000,  0.0000000000000000,  0.0000368200000000 ]  - [   0.0001644200000000,  0.0000000000000000, -0.0000454900000000 ]  - [  -0.0001570100000000,  0.0000000000000000,  0.0001217600000000 ]  - [   0.0001943700000000,  0.0000000000000000, -0.0000597400000000 ]  - [  -0.0001451800000000,  0.0000286500000000,  0.0000048900000000 ]  - [   0.0001743600000000, -0.0000289500000000, -0.0000269900000000 ]  - [  -0.0001451800000000, -0.0000286500000000,  0.0000048900000000 ]  - [   0.0001743600000000,  0.0000289500000000, -0.0000269900000000 ]  - [   0.0026695700000000, -0.0020968100000000, -0.0030725500000000 ]  - [   0.0003342400000000,  0.0000828400000000,  0.0000956100000000 ]  - [   0.0026695700000000,  0.0020968100000000, -0.0030725500000000 ]  - [   0.0003342400000000, -0.0000828400000000,  0.0000956100000000 ]  - [  -0.0002464600000000,  0.0000000000000000,  0.0000791800000000 ]  - [   0.0001724100000000,  0.0000000000000000,  0.0000901000000000 ]  - [  -0.0029240200000000,  0.0005671800000000,  0.0015361800000000 ]  - [   0.0002929600000000, -0.0000024100000000, -0.0000553000000000 ]  - [  -0.0029240200000000, -0.0005671800000000,  0.0015361800000000 ]  - [   0.0002929600000000,  0.0000024100000000, -0.0000553000000000 ]  - [  -0.0003889300000000,  0.0000000000000000,  0.0001063600000000 ]  - [   0.0002159900000000,  0.0000000000000000, -0.0000982500000000 ]  - [   0.0001775800000000,  0.0000000000000000, -0.0002783700000000 ]  - [   0.0001781900000000,  0.0000000000000000,  0.0001712300000000 ]  - [   0.0001443900000000,  0.0000897200000000, -0.0001865100000000 ]  - [   0.0001448500000000, -0.0000914800000000,  0.0000854900000000 ]  - [   0.0001443900000000, -0.0000897200000000, -0.0001865100000000 ]  - [   0.0001448500000000,  0.0000914800000000,  0.0000854900000000 ]  - [  -0.0000448200000000,  0.0000182700000000, -0.0000340100000000 ]  - [  -0.0000516200000000, -0.0000400200000000, -0.0000261000000000 ]  - [  -0.0000448200000000, -0.0000182700000000, -0.0000340100000000 ]  - [  -0.0000516200000000,  0.0000400200000000, -0.0000261000000000 ]  - [  -0.0000410100000000,  0.0000000000000000, -0.0000043800000000 ]  - [  -0.0000788300000000,  0.0000000000000000, -0.0000555400000000 ]  - [  -0.0005127000000000,  0.0000000000000000,  0.0002023600000000 ]  - [   0.0002989200000000,  0.0000000000000000,  0.0000920500000000 ]  - [  -0.0001679400000000, -0.0001157200000000, -0.0003905700000000 ]  - [   0.0001908600000000,  0.0000414300000000,  0.0000262500000000 ]  - [  -0.0001679400000000,  0.0001157200000000, -0.0003905700000000 ]  - [   0.0001908600000000, -0.0000414300000000,  0.0000262500000000 ]  - [   0.0030563200000000,  0.0048391700000000, -0.0012604700000000 ]  - [   0.0004115100000000, -0.0002890400000000,  0.0003409300000000 ]  - [   0.0030563200000000, -0.0048391700000000, -0.0012604700000000 ]  - [   0.0004115100000000,  0.0002890400000000,  0.0003409300000000 ]  - [  -0.0003061600000000,  0.0000000000000000,  0.0001732300000000 ]  - [   0.0000922400000000,  0.0000000000000000,  0.0002439600000000 ]  - [  -0.0006643400000000,  0.0000000000000000, -0.0007097300000000 ]  - [  -0.0007460100000000,  0.0000000000000000,  0.0002433100000000 ]  - [   0.0000296900000000,  0.0003398500000000, -0.0003873300000000 ]  - [  -0.0002560900000000, -0.0002741400000000, -0.0000858300000000 ]  - [   0.0000296900000000, -0.0003398500000000, -0.0003873300000000 ]  - [  -0.0002560900000000,  0.0002741400000000, -0.0000858300000000 ]  - [  -0.0001332600000000,  0.0003908100000000, -0.0004474900000000 ]  - [  -0.0004674800000000, -0.0000261200000000,  0.0004134500000000 ]  - [  -0.0001332600000000, -0.0003908100000000, -0.0004474900000000 ]  - [  -0.0004674800000000,  0.0000261200000000,  0.0004134500000000 ]  - 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[  -0.0007522700000000,  0.0000000000000000, -0.0001623000000000 ]  - [   0.0014985200000000,  0.0010335300000000,  0.0002792800000000 ]  - [  -0.0005522300000000, -0.0001504100000000, -0.0002131600000000 ]  - [   0.0014985200000000, -0.0010335300000000,  0.0002792800000000 ]  - [  -0.0005522300000000,  0.0001504100000000, -0.0002131600000000 ]  - [   0.0080291800000000, -0.0054600900000000,  0.0017646800000000 ]  - [  -0.0006896800000000, -0.0000114100000000,  0.0001653600000000 ]  - [   0.0080291800000000,  0.0054600900000000,  0.0017646800000000 ]  - [  -0.0006896800000000,  0.0000114100000000,  0.0001653600000000 ]  - [   0.0007045700000000,  0.0000000000000000, -0.0000115400000000 ]  - [  -0.0005695500000000,  0.0000000000000000,  0.0000354800000000 ]  - [   0.0001313500000000,  0.0000000000000000,  0.0002597800000000 ]  - [  -0.0002075300000000,  0.0000000000000000,  0.0000765400000000 ]  - [   0.0001318800000000, -0.0000200300000000,  0.0002854300000000 ]  - [  -0.0001898900000000,  0.0000653100000000,  0.0001318800000000 ]  - [   0.0001318800000000,  0.0000200300000000,  0.0002854300000000 ]  - [  -0.0001898900000000, -0.0000653100000000,  0.0001318800000000 ]  - [  -0.0000044600000000,  0.0000206900000000, -0.0005470700000000 ]  - [  -0.0002600400000000,  0.0001142600000000,  0.0000114600000000 ]  - [  -0.0000044600000000, -0.0000206900000000, -0.0005470700000000 ]  - [  -0.0002600400000000, -0.0001142600000000,  0.0000114600000000 ]  - [   0.0001146600000000,  0.0000000000000000, -0.0001494900000000 ]  - [  -0.0002444000000000,  0.0000000000000000, -0.0000382300000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0347624300000000,  0.0000000000000000, -0.0024816600000000 ]  - [  -0.0003294500000000,  0.0000000000000000,  0.0000554900000000 ]  - [   0.0011099800000000, -0.0005038000000000, -0.0002729300000000 ]  - [  -0.0002790800000000, -0.0000286900000000,  0.0000500800000000 ]  - [   0.0011099800000000,  0.0005038000000000, -0.0002729300000000 ]  - [  -0.0002790800000000,  0.0000286900000000,  0.0000500800000000 ]  - [  -0.0079521700000000,  0.0000000000000000, -0.0053084500000000 ]  - [  -0.0003908400000000,  0.0000000000000000, -0.0002130900000000 ]  - [   0.0004247400000000, -0.0002358900000000, -0.0002480500000000 ]  - [  -0.0003249000000000,  0.0001686700000000, -0.0002552400000000 ]  - [   0.0004247400000000,  0.0002358900000000, -0.0002480500000000 ]  - [  -0.0003249000000000, -0.0001686700000000, -0.0002552400000000 ]  - [   0.0000198700000000,  0.0000430300000000, -0.0000863900000000 ]  - [  -0.0002354300000000, -0.0000367700000000, -0.0001525200000000 ]  - [   0.0000198700000000, -0.0000430300000000, -0.0000863900000000 ]  - [  -0.0002354300000000,  0.0000367700000000, -0.0001525200000000 ]  - [   0.0000351100000000,  0.0000000000000000, -0.0001266200000000 ]  - [  -0.0002097500000000,  0.0000000000000000, -0.0001377000000000 ]  - [   0.0002953800000000,  0.0000000000000000,  0.0000527800000000 ]  - [  -0.0000833800000000,  0.0000000000000000,  0.0002332200000000 ]  - 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