# Fileset

[phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/03332760-fbc3-45f2-834c-9a98546cbf54/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 conductvities for rocksalt-NaF](https://mdr.nims.go.jp/datasets/9cb42744-0e1d-4e3f-a5e5-fc3e26da3c6b)

## Fulltext

phono3py:  version: 2.3.0  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652physical_unit:  atomic_mass: "AMU"space_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,     2.314005618157338,     2.314005618157338 ] # a  - [     2.314005618157338,     0.000000000000000,     2.314005618157338 ] # b  - [     2.314005618157338,     2.314005618157338,     0.000000000000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [    -0.216075534163203,     0.216075534163203,     0.216075534163203 ] # a*  - [     0.216075534163203,    -0.216075534163203,     0.216075534163203 ] # b*  - [     0.216075534163203,     0.216075534163203,    -0.216075534163203 ] # c*unit_cell:  lattice:  - [     4.628011236314675,    -0.000000000000000,     0.000000000000000 ] # a  - [    -0.000000000000000,     4.628011236314675,     0.000000000000000 ] # b  - [    -0.000000000000000,    -0.000000000000000,     4.628011236314675 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 5supercell:  lattice:  - [     9.256022472629351,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.256022472629351,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.256022472629351 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: F  # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 36    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 41    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 42    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 43    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 45    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 47    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 48    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 49    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 51    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 54    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 55    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 56    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 33phonon_supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   4 ]phonon_primitive_cell:  lattice:  - [     0.000000000000000,     2.314005618157338,     2.314005618157338 ] # a  - [     2.314005618157338,     0.000000000000000,     2.314005618157338 ] # b  - [     2.314005618157338,     2.314005618157338,     0.000000000000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [    -0.216075534163203,     0.216075534163203,     0.216075534163203 ] # a*  - [     0.216075534163203,    -0.216075534163203,     0.216075534163203 ] # b*  - [     0.216075534163203,     0.216075534163203,    -0.216075534163203 ] # c*phonon_supercell:  lattice:  - [    18.512044945258701,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.512044945258701,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.512044945258701 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 13    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 18    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 20    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 22    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 23    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 26    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 29    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 31    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 34    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 36    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 39    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 42    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 45    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 46    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 47    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 50    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 51    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 52    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 54    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 55    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 56    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 57    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - 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