# Fileset

[phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/102ffde7-1703-4e7b-920a-73d63589b0f5/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-BaSe](https://mdr.nims.go.jp/datasets/b9c8d0d5-d3d8-42e6-8dd1-301d9d9885cf)

## 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,     3.289302912237889,     3.289302912237889 ] # a  - [     3.289302912237889,     0.000000000000000,     3.289302912237889 ] # b  - [     3.289302912237889,     3.289302912237889,     0.000000000000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Se # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [    -0.152007891440993,     0.152007891440993,     0.152007891440993 ] # a*  - [     0.152007891440993,    -0.152007891440993,     0.152007891440993 ] # b*  - [     0.152007891440993,     0.152007891440993,    -0.152007891440993 ] # c*unit_cell:  lattice:  - [     6.578605824475779,     0.000000000000000,    -0.000000000000000 ] # a  - [     0.000000000000000,     6.578605824475779,    -0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.578605824475779 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Se # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 5supercell:  lattice:  - [    13.157211648951558,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.157211648951558,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.157211648951558 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Se # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 36    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 41    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 42    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 43    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 45    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 47    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 48    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 49    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 51    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 54    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 55    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 56    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33phonon_supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   4 ]phonon_primitive_cell:  lattice:  - [     0.000000000000000,     3.289302912237889,     3.289302912237889 ] # a  - [     3.289302912237889,     0.000000000000000,     3.289302912237889 ] # b  - [     3.289302912237889,     3.289302912237889,     0.000000000000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Se # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [    -0.152007891440993,     0.152007891440993,     0.152007891440993 ] # a*  - [     0.152007891440993,    -0.152007891440993,     0.152007891440993 ] # b*  - [     0.152007891440993,     0.152007891440993,    -0.152007891440993 ] # c*phonon_supercell:  lattice:  - [    26.314423297903115,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    26.314423297903115,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.314423297903115 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 10    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 13    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 18    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 20    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 22    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 23    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 26    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 29    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 31    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 34    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 36    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 39    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 42    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 45    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 46    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 47    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 50    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 51    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 52    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 54    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 55    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 56    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 57    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - 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