# Fileset

[phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/3406bac3-7bf6-4843-977f-107e67098fbb/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

[Phono3py input data to calculate lattice thermal conductivities for rocksalt-RbBr (PBE)](https://mdr.nims.go.jp/datasets/b1c52bd9-af4b-4d28-bcca-fa3cd4e04aaf)

## Fulltext

phono3py:  version: "3.3.1"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "Fm-3m"  number: 225  Hall_symbol: "-F 4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     3.522452095079774,     3.522452095079774 ] # a  - [     3.522452095079774,     0.000000000000000,     3.522452095079774 ] # b  - [     3.522452095079774,     3.522452095079774,     0.000000000000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Br # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [    -0.141946572019648,     0.141946572019648,     0.141946572019648 ] # a*  - [     0.141946572019648,    -0.141946572019648,     0.141946572019648 ] # b*  - [     0.141946572019648,     0.141946572019648,    -0.141946572019648 ] # c*unit_cell:  lattice:  - [     7.044904190159548,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.044904190159548,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.044904190159548 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Br # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 5supercell:  lattice:  - [    14.089808380319097,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.089808380319097,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.089808380319097 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Br # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 36    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 41    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 42    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 43    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 45    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 47    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 48    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 49    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 51    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 54    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 55    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 56    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33phonon_supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   4 ]phonon_primitive_cell:  lattice:  - [     0.000000000000000,     3.522452095079774,     3.522452095079774 ] # a  - [     3.522452095079774,     0.000000000000000,     3.522452095079774 ] # b  - [     3.522452095079774,     3.522452095079774,     0.000000000000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Br # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [    -0.141946572019648,     0.141946572019648,     0.141946572019648 ] # a*  - [     0.141946572019648,    -0.141946572019648,     0.141946572019648 ] # b*  - [     0.141946572019648,     0.141946572019648,    -0.141946572019648 ] # c*phonon_supercell:  lattice:  - [    28.179616760638194,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    28.179616760638194,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.179616760638194 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 10    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 13    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 18    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 20    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 22    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 23    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 26    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 29    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 31    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 34    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 36    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 39    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 42    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 45    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 46    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 47    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 50    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - 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