# Fileset

[phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/f7f008bf-38ad-4bbb-b9bb-7e9b88c698a2/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-InN (PBE)](https://mdr.nims.go.jp/datasets/bae4d66e-e680-455a-a5e4-2eb8c03b2483)

## 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,     2.525710484070916,     2.525710484070916 ] # a  - [     2.525710484070916,     0.000000000000000,     2.525710484070916 ] # b  - [     2.525710484070916,     2.525710484070916,     0.000000000000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: N  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [    -0.197964098875697,     0.197964098875697,     0.197964098875697 ] # a*  - [     0.197964098875697,    -0.197964098875697,     0.197964098875697 ] # b*  - [     0.197964098875697,     0.197964098875697,    -0.197964098875697 ] # c*unit_cell:  lattice:  - [     5.051420968141833,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.051420968141833,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.051420968141833 ] # 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: N  # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 5supercell:  lattice:  - [    10.102841936283665,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.102841936283665,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.102841936283665 ] # 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: N  # 33    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 34    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 35    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 36    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 37    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 38    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 39    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 40    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 41    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 42    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 43    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 44    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 45    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 46    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 47    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 48    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 49    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 50    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 51    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 52    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 53    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 54    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 55    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 56    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 57    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 58    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 59    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 60    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 61    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 62    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 63    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 64    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 33phonon_supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   4 ]phonon_primitive_cell:  lattice:  - [     0.000000000000000,     2.525710484070916,     2.525710484070916 ] # a  - [     2.525710484070916,     0.000000000000000,     2.525710484070916 ] # b  - [     2.525710484070916,     2.525710484070916,     0.000000000000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: N  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [    -0.197964098875697,     0.197964098875697,     0.197964098875697 ] # a*  - [     0.197964098875697,    -0.197964098875697,     0.197964098875697 ] # b*  - [     0.197964098875697,     0.197964098875697,    -0.197964098875697 ] # c*phonon_supercell:  lattice:  - [    20.205683872567331,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    20.205683872567331,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.205683872567331 ] # 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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[ -0.1122534600000000,  0.2705496600000000, -0.0067802700000000 ]    - [  0.0037687800000000,  0.0025810000000000,  0.0000250400000000 ]    - [ -0.0010683000000000, -0.0090997900000000,  0.0000262500000000 ]    - [  0.0007972300000000, -0.0019224500000000,  0.0000041300000000 ]    - [ -0.0010682800000000,  0.0025814200000000,  0.0000196300000000 ]    - [  0.0007962400000000,  0.0068192500000000, -0.0000057000000000 ]    - [ -0.0028226000000000, -0.0019211300000000, -0.0000065800000000 ]    - [  0.0007746500000000, -0.0018641600000000,  0.0000005500000000 ]    - [ -0.0109404400000000, -0.0166893500000000, -0.0203924800000000 ]    - [  0.0030993900000000, -0.0006305300000000,  0.0015239300000000 ]    - [ -0.0108748900000000, -0.0169050800000000,  0.0207974700000000 ]    - [  0.0030628400000000, -0.0006053300000000, -0.0015151400000000 ]    - [ -0.0010074600000000, -0.0126930900000000,  0.0163232800000000 ]    - [ -0.0001529600000000, -0.0019388800000000, -0.0002067200000000 ]    - [ -0.0011580700000000, -0.0127617300000000, -0.0167263900000000 ]    - 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[  0.2837468100000000,  0.2708646200000000,  0.0164424200000000 ]    - [ -0.0055714200000000, -0.0019234700000000,  0.0000003000000000 ]    - [  0.0053003000000000, -0.0090993300000000, -0.0000701500000000 ]    - [ -0.0055714000000000,  0.0068182600000000,  0.0000051500000000 ]    - [  0.0052998800000000,  0.0025794400000000, -0.0000357700000000 ]    - [ -0.0115073000000000, -0.0018639200000000,  0.0000022500000000 ]    - [  0.0094547400000000, -0.0019226300000000,  0.0000185200000000 ]    - [ -0.0224111400000000, -0.0098830700000000, -0.0077450300000000 ]    - [  0.0145481700000000, -0.0075579700000000, -0.0111424600000000 ]    - [ -0.0224353700000000, -0.0097882200000000,  0.0076510000000000 ]    - [  0.0146500600000000, -0.0075897200000000,  0.0116018200000000 ]    - [ -0.0256301900000000,  0.0071799500000000, -0.0093394700000000 ]    - [  0.0243773900000000, -0.0217731100000000,  0.0255236300000000 ]    - [ -0.0256400600000000,  0.0073625400000000,  0.0094762900000000 ]    - [  0.0244646500000000, -0.0221123100000000, -0.0259583700000000 ]    - 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