# Fileset

[phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/fee1e3ea-b1ac-4772-a975-46d6a0039d3b/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 zincblende-InP (PBE)](https://mdr.nims.go.jp/datasets/b6a4cd8f-1552-4c74-b581-0059ad07f9b9)

## Fulltext

phono3py:  version: "3.3.1"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "F-43m"  number: 216  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,     2.979195480000000,     2.979195480000000 ] # a  - [     2.979195480000000,     0.000000000000000,     2.979195480000000 ] # b  - [     2.979195480000000,     2.979195480000000,     0.000000000000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: P  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [    -0.167830544640864,     0.167830544640864,     0.167830544640864 ] # a*  - [     0.167830544640864,    -0.167830544640864,     0.167830544640864 ] # b*  - [     0.167830544640864,     0.167830544640864,    -0.167830544640864 ] # c*unit_cell:  lattice:  - [     5.958390960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.958390960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.958390960000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: P  # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 5supercell:  lattice:  - [    11.916781920000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.916781920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.916781920000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: P  # 33    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 35    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 36    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 37    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 38    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 39    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 40    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 41    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 42    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 43    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 44    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 45    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 46    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 47    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 48    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 49    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 50    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 51    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 52    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 53    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 54    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 55    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 56    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 57    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 58    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 59    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 60    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 61    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 62    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 63    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 64    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33phonon_supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   4 ]phonon_primitive_cell:  lattice:  - [     0.000000000000000,     2.979195480000000,     2.979195480000000 ] # a  - [     2.979195480000000,     0.000000000000000,     2.979195480000000 ] # b  - [     2.979195480000000,     2.979195480000000,     0.000000000000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: P  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [    -0.167830544640864,     0.167830544640864,     0.167830544640864 ] # a*  - [     0.167830544640864,    -0.167830544640864,     0.167830544640864 ] # b*  - [     0.167830544640864,     0.167830544640864,    -0.167830544640864 ] # c*phonon_supercell:  lattice:  - [    23.833563840000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    23.833563840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.833563840000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 10    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - 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