# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8446ea51-45cc-4a5c-9d8d-a62ac59a842f/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 CsAuI3 / I4/mmm (139) / materials id 28453](https://mdr.nims.go.jp/datasets/ba8fabc2-7b7b-4f40-850b-005ba0dc4aa8)

## 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: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.109791220000000,     4.109791220000000,     5.970384995000000 ] # a  - [     4.109791220000000,    -4.109791220000000,     5.970384995000000 ] # b  - [     4.109791220000000,     4.109791220000000,    -5.970384995000000 ] # c  points:  - symbol: I  # 1    coordinates: [  0.228850010000000,  0.228850010000000,  0.457700020000000 ]    mass: 126.904470  - symbol: I  # 2    coordinates: [  0.717302440000000,  0.717302440000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 3    coordinates: [  0.771149990000000,  0.771149990000000,  0.542299980000000 ]    mass: 126.904470  - symbol: I  # 4    coordinates: [  0.282697560000000,  0.282697560000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 5    coordinates: [  0.228850010000000,  0.771149990000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.771149990000000,  0.228850010000000,  0.000000000000000 ]    mass: 126.904470  - symbol: Cs # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 132.905452  - symbol: Cs # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 132.905452  - symbol: Au # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569  - symbol: Au # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.121660681342348,     0.083746693122593 ] # a*  - [     0.121660681342348,     0.000000000000000,     0.083746693122593 ] # b*  - [     0.121660681342348,     0.121660681342348,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.219582440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.219582440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.940769990000000 ] # c  points:  - symbol: I  # 1    coordinates: [  0.228850010000000,  0.228850010000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.717302440000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 3    coordinates: [  0.771149990000000,  0.771149990000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.782697560000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.771149990000000,  0.228850010000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.228850010000000,  0.771149990000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.728850010000000,  0.728850010000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.217302440000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 9    coordinates: [  0.271149990000000,  0.271149990000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.282697560000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 11    coordinates: [  0.271149990000000,  0.728850010000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 12    coordinates: [  0.728850010000000,  0.271149990000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: Cs # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 14  - symbol: Cs # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 14  - symbol: Au # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 17  - symbol: Au # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 18  - symbol: Au # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 17  - symbol: Au # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 18supercell:  lattice:  - [    16.439164880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.439164880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.940769990000000 ] # c  points:  - symbol: I  # 1    coordinates: [  0.114425005000000,  0.114425005000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 2    coordinates: [  0.614425005000000,  0.114425005000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 3    coordinates: [  0.114425005000000,  0.614425005000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 4    coordinates: [  0.614425005000000,  0.614425005000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.717302440000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.717302440000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.717302440000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.717302440000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 9    coordinates: [  0.385574995000000,  0.385574995000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.885574995000000,  0.385574995000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 11    coordinates: [  0.385574995000000,  0.885574995000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 12    coordinates: [  0.885574995000000,  0.885574995000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.782697560000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.782697560000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 15    coordinates: [  0.250000000000000,  0.750000000000000,  0.782697560000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.782697560000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 17    coordinates: [  0.385574995000000,  0.114425005000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.885574995000000,  0.114425005000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 19    coordinates: [  0.385574995000000,  0.614425005000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 20    coordinates: [  0.885574995000000,  0.614425005000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 21    coordinates: [  0.114425005000000,  0.385574995000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.614425005000000,  0.385574995000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 23    coordinates: [  0.114425005000000,  0.885574995000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 24    coordinates: [  0.614425005000000,  0.885574995000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 25    coordinates: [  0.364425005000000,  0.364425005000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 26    coordinates: [  0.864425005000000,  0.364425005000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 27    coordinates: [  0.364425005000000,  0.864425005000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 28    coordinates: [  0.864425005000000,  0.864425005000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.217302440000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.217302440000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.217302440000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.217302440000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 33    coordinates: [  0.135574995000000,  0.135574995000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 34    coordinates: [  0.635574995000000,  0.135574995000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 35    coordinates: [  0.135574995000000,  0.635574995000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 36    coordinates: [  0.635574995000000,  0.635574995000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.282697560000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.282697560000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.282697560000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.282697560000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 41    coordinates: [  0.135574995000000,  0.364425005000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 42    coordinates: [  0.635574995000000,  0.364425005000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 43    coordinates: [  0.135574995000000,  0.864425005000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 44    coordinates: [  0.635574995000000,  0.864425005000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 45    coordinates: [  0.364425005000000,  0.135574995000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 46    coordinates: [  0.864425005000000,  0.135574995000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 47    coordinates: [  0.364425005000000,  0.635574995000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 48    coordinates: [  0.864425005000000,  0.635574995000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: Cs # 49    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 50    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 51    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 52    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 54    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 55    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 56    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 57    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 58    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 59    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 60    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 61    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 62    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 63    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 64    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Au # 65    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 66    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 67    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 68    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 69    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 70    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 71    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 72    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 69born_effective_charge:- # 1 (I)  - [  0.867715930000000,  0.041032390000000, -0.000000000000000 ]  - [  0.041032390000000,  0.867715930000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -0.526883920000000 ]- # 2 (I)  - [ -2.562283550000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.562283550000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.458006430000000 ]- # 3 (I)  - [  0.867715930000000,  0.041032390000000, -0.000000000000000 ]  - [  0.041032390000000,  0.867715930000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -0.526883920000000 ]- # 4 (I)  - [ -2.562283550000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.562283550000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.458006430000000 ]- # 5 (I)  - [  0.867715930000000, -0.041032390000000, -0.000000000000000 ]  - [ -0.041032390000000,  0.867715930000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -0.526883920000000 ]- # 6 (I)  - [  0.867715930000000, -0.041032390000000, -0.000000000000000 ]  - [ -0.041032390000000,  0.867715930000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -0.526883920000000 ]- # 7 (Cs)  - [  1.952221130000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.952221130000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.452512630000000 ]- # 8 (Cs)  - [  1.952221130000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.952221130000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.452512630000000 ]- # 9 (Au)  - [ -5.706009370000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -5.706009370000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.783904240000000 ]- # 10 (Au)  - [  3.455270490000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  3.455270490000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  0.334619030000000 ]dielectric_constant:  - [ 63.224357449999999,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 63.224357449999999,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.460803950000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0443146200000000, -0.0311812200000000,  0.0000000000000000 ]  - [  -0.0001956300000000,  0.0002024100000000,  0.0000000000000000 ]  - [   0.0000556900000000,  0.0002052100000000,  0.0000000000000000 ]  - [  -0.0007927300000000, -0.0008433100000000,  0.0000000000000000 ]  - [  -0.0000218700000000,  0.0000811400000000,  0.0012724300000000 ]  - [   0.0000387800000000, -0.0000102400000000, -0.0000196700000000 ]  - 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