# Fileset

[phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a4b15de-ec08-4168-83d7-5de961592faa/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-InAs (PBE)](https://mdr.nims.go.jp/datasets/ddc60d75-0682-4457-92d2-a7007f1c5a4e)

## 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,     3.093439988253796,     3.093439988253795 ] # a  - [     3.093439988253796,     0.000000000000000,     3.093439988253795 ] # b  - [     3.093439988253796,     3.093439988253796,     0.000000000000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: As # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 74.921600  reciprocal_lattice: # without 2pi  - [    -0.161632358118653,     0.161632358118653,     0.161632358118653 ] # a*  - [     0.161632358118653,    -0.161632358118653,     0.161632358118653 ] # b*  - [     0.161632358118653,     0.161632358118653,    -0.161632358118653 ] # c*unit_cell:  lattice:  - [     6.186879976507591,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.186879976507591,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.186879976507591 ] # 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: As # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 5supercell:  lattice:  - [    12.373759953015183,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.373759953015183,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.373759953015181 ] # 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  - 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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: As # 33    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 34    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 35    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 36    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 37    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 38    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 39    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 40    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 41    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 42    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 43    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 33  - 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symbol: As # 52    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 53    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 54    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 55    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 56    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 57    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 58    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 59    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 60    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 61    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 62    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 63    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 64    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 33phonon_supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   4 ]phonon_primitive_cell:  lattice:  - [     0.000000000000000,     3.093439988253796,     3.093439988253795 ] # a  - [     3.093439988253796,     0.000000000000000,     3.093439988253795 ] # b  - [     3.093439988253796,     3.093439988253796,     0.000000000000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: As # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 74.921600  reciprocal_lattice: # without 2pi  - [    -0.161632358118653,     0.161632358118653,     0.161632358118653 ] # a*  - [     0.161632358118653,    -0.161632358118653,     0.161632358118653 ] # b*  - [     0.161632358118653,     0.161632358118653,    -0.161632358118653 ] # c*phonon_supercell:  lattice:  - [    24.747519906030366,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    24.747519906030366,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.747519906030362 ] # 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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[ -0.0000663200000000,  0.0001661700000000,  0.0000730500000000 ]displacement_pairs:- atom:    1  displacement:    [  0.0300000000000000,  0.0000000000000000,  0.0000000000000000 ]  displacement_id: 1  forces:  - [ -0.2082697800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  0.0024226300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  0.0002510700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  0.0008780600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  0.0002510700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  0.0008780600000000,  0.0000000000000000,  0.0000000000000000 ]  - [ -0.0104135400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  0.0011292400000000,  0.0000000000000000,  0.0000000000000000 ]  - [ -0.0129554700000000, -0.0042577400000000, -0.0042577400000000 ]  - [  0.0013399000000000,  0.0009481900000000,  0.0009481900000000 ]  - [ -0.0130194600000000, -0.0043041400000000,  0.0043041400000000 ]  - [  0.0012996100000000,  0.0009293800000000, -0.0009293800000000 ]  - 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[  0.1498864300000000,  0.1474594000000000,  0.0083265100000000 ]    - [ -0.0003693300000000, -0.0006205800000000, -0.0000351800000000 ]    - [  0.0006984300000000, -0.0017188200000000, -0.0000172700000000 ]    - [ -0.0003695100000000,  0.0073628500000000,  0.0000134800000000 ]    - [  0.0006995900000000, -0.0001770200000000, -0.0000078900000000 ]    - [ -0.0112128200000000, -0.0007989500000000, -0.0000007300000000 ]    - [  0.0084920100000000, -0.0006196700000000,  0.0000167400000000 ]    - [ -0.0132099400000000, -0.0057013500000000, -0.0035856400000000 ]    - [  0.0074989600000000, -0.0004786800000000, -0.0002617800000000 ]    - [ -0.0133063100000000, -0.0057892200000000,  0.0036590000000000 ]    - [  0.0074553600000000, -0.0005391200000000,  0.0003942900000000 ]    - [ -0.0146365400000000,  0.0041717700000000, -0.0062938200000000 ]    - [  0.0135336900000000, -0.0083634100000000,  0.0082307700000000 ]    - [ -0.0145343600000000,  0.0041158000000000,  0.0062385300000000 ]    - [  0.0135247000000000, -0.0085164200000000, -0.0082864200000000 ]    - 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