# Fileset

[phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/b9f14737-a60c-4c41-8a10-23d7bef1c700/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 zincblende-BeO](https://mdr.nims.go.jp/datasets/650bd5ef-4c89-4934-a990-7ce089620ada)

## 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: "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,     1.901676353313289,     1.901676353313289 ] # a  - [     1.901676353313289,     0.000000000000000,     1.901676353313289 ] # b  - [     1.901676353313289,     1.901676353313289,     0.000000000000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.262925917508965,     0.262925917508965,     0.262925917508965 ] # a*  - [     0.262925917508965,    -0.262925917508965,     0.262925917508965 ] # b*  - [     0.262925917508965,     0.262925917508965,    -0.262925917508965 ] # c*unit_cell:  lattice:  - [     3.803352706626578,    -0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.803352706626578,    -0.000000000000000 ] # b  - [    -0.000000000000000,     0.000000000000000,     3.803352706626578 ] # c  points:  - symbol: Be # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5supercell:  lattice:  - [     7.606705413253157,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.606705413253157,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.606705413253157 ] # c  points:  - symbol: Be # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: O  # 33    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 39    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 40    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 41    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 42    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 43    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 44    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 45    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 47    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 48    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 49    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 50    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 51    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 52    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 53    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 54    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 55    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 56    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 57    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 60    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 61    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 62    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 63    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 64    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 33phonon_supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   4 ]phonon_primitive_cell:  lattice:  - [     0.000000000000000,     1.901676353313289,     1.901676353313289 ] # a  - [     1.901676353313289,     0.000000000000000,     1.901676353313289 ] # b  - [     1.901676353313289,     1.901676353313289,     0.000000000000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.262925917508965,     0.262925917508965,     0.262925917508965 ] # a*  - [     0.262925917508965,    -0.262925917508965,     0.262925917508965 ] # b*  - [     0.262925917508965,     0.262925917508965,    -0.262925917508965 ] # c*phonon_supercell:  lattice:  - [    15.213410826506314,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.213410826506314,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.213410826506314 ] # c  points:  - symbol: Be # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 10    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 13    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 18    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 20    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 22    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 23    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 26    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 29    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 31    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 34    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 36    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 39    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 42    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 45    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 46    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 47    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - 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[ -0.1481568000000000,  0.3571040600000000, -0.0095248000000000 ]    - [  0.0084671800000000,  0.0083678400000000,  0.0000579800000000 ]    - [ -0.0034681000000000, -0.0204443800000000,  0.0000577600000000 ]    - [  0.0024567600000000, -0.0059297400000000, -0.0000144800000000 ]    - [ -0.0034665400000000,  0.0083674900000000,  0.0000283900000000 ]    - [  0.0024560400000000,  0.0085406900000000, -0.0000035400000000 ]    - [ -0.0035379800000000, -0.0059293900000000, -0.0000036100000000 ]    - [  0.0015759400000000, -0.0038042600000000, -0.0000025200000000 ]    - [ -0.0178934100000000, -0.0234527300000000, -0.0295658500000000 ]    - [  0.0058087100000000, -0.0008418300000000,  0.0004013200000000 ]    - [ -0.0178731600000000, -0.0235467900000000,  0.0300078000000000 ]    - [  0.0057933400000000, -0.0007740800000000, -0.0003984000000000 ]    - [ -0.0028551400000000, -0.0174135300000000,  0.0233981800000000 ]    - [  0.0011127800000000, -0.0027239000000000,  0.0015009700000000 ]    - [ -0.0032459700000000, -0.0172963500000000, -0.0238874500000000 ]    - 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