# Fileset

[phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/f1c0ffc3-6ce6-4fc3-8fff-8631f246905c/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-BeS](https://mdr.nims.go.jp/datasets/9308d9b8-4ded-405e-b7df-9a7ff6f132a1)

## 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,     2.420295999488859,     2.420295999488859 ] # a  - [     2.420295999488859,     0.000000000000000,     2.420295999488859 ] # b  - [     2.420295999488859,     2.420295999488859,     0.000000000000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182  - symbol: S  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [    -0.206586301884395,     0.206586301884395,     0.206586301884395 ] # a*  - [     0.206586301884395,    -0.206586301884395,     0.206586301884395 ] # b*  - [     0.206586301884395,     0.206586301884395,    -0.206586301884395 ] # c*unit_cell:  lattice:  - [     4.840591998977718,    -0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.840591998977718,    -0.000000000000000 ] # b  - [    -0.000000000000000,    -0.000000000000000,     4.840591998977718 ] # 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: S  # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 5supercell:  lattice:  - [     9.681183997955436,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.681183997955436,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.681183997955436 ] # 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: S  # 33    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 37    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 38    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 39    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 40    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 41    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 42    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 43    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 44    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 45    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 46    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 47    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 48    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 49    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 50    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 51    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 52    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 53    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 54    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 55    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 56    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 57    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 58    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 59    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 60    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 61    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 62    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 63    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 64    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 33phonon_supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   4 ]phonon_primitive_cell:  lattice:  - [     0.000000000000000,     2.420295999488859,     2.420295999488859 ] # a  - [     2.420295999488859,     0.000000000000000,     2.420295999488859 ] # b  - [     2.420295999488859,     2.420295999488859,     0.000000000000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182  - symbol: S  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [    -0.206586301884395,     0.206586301884395,     0.206586301884395 ] # a*  - [     0.206586301884395,    -0.206586301884395,     0.206586301884395 ] # b*  - [     0.206586301884395,     0.206586301884395,    -0.206586301884395 ] # c*phonon_supercell:  lattice:  - [    19.362367995910873,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    19.362367995910873,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.362367995910873 ] # 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  - 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[ -0.0842754600000000,  0.2031986700000000, -0.0055180800000000 ]    - [  0.0014793900000000,  0.0010618300000000,  0.0000133400000000 ]    - [ -0.0004401900000000, -0.0035718100000000,  0.0000132800000000 ]    - [  0.0005424300000000, -0.0013091500000000, -0.0000010600000000 ]    - [ -0.0004399800000000,  0.0010618000000000,  0.0000095500000000 ]    - [  0.0005421800000000,  0.0068874300000000, -0.0000017300000000 ]    - [ -0.0028527700000000, -0.0013090600000000, -0.0000016300000000 ]    - [  0.0004641100000000, -0.0011205000000000,  0.0000007700000000 ]    - [ -0.0086584800000000, -0.0082903200000000, -0.0078425600000000 ]    - [  0.0016980600000000, -0.0005807700000000,  0.0013020900000000 ]    - [ -0.0086166900000000, -0.0084298800000000,  0.0078937800000000 ]    - [  0.0016808900000000, -0.0005877600000000, -0.0013060600000000 ]    - [ -0.0014789500000000, -0.0054041700000000,  0.0048855800000000 ]    - [ -0.0001889200000000, -0.0013428500000000, -0.0005325300000000 ]    - [ -0.0015749200000000, -0.0054242800000000, -0.0049604500000000 ]    - 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[  0.2084594700000000,  0.2034079300000000,  0.0133586600000000 ]    - [ -0.0028074100000000, -0.0013073800000000,  0.0000047000000000 ]    - [  0.0029100000000000, -0.0035712900000000, -0.0000341900000000 ]    - [ -0.0028071400000000,  0.0068850000000000,  0.0000017800000000 ]    - [  0.0029093600000000,  0.0010613900000000, -0.0000211300000000 ]    - [ -0.0108573700000000, -0.0011208500000000, -0.0000013300000000 ]    - [  0.0084697200000000, -0.0013070800000000,  0.0000044400000000 ]    - [ -0.0181295800000000, -0.0069032300000000, -0.0050302900000000 ]    - [  0.0112903900000000, -0.0020280600000000, -0.0014611200000000 ]    - [ -0.0183494200000000, -0.0069639700000000,  0.0050600200000000 ]    - [  0.0112925700000000, -0.0019941500000000,  0.0015783500000000 ]    - [ -0.0202087100000000,  0.0049984800000000, -0.0068834900000000 ]    - [  0.0183399300000000, -0.0116423600000000,  0.0112415100000000 ]    - [ -0.0200025100000000,  0.0049857500000000,  0.0068764700000000 ]    - [  0.0184640600000000, -0.0118862300000000, -0.0113013700000000 ]    - 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