# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/57969c25-90fe-4a35-a6c5-c15b1854dc57/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

[Ab-initio phonon calculation for Ba3GaP3 / Cmce (64) / materials id 541715](https://mdr.nims.go.jp/datasets/86626f0a-e922-46ad-bd3c-f8689b11024b)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Cmce"  number: 64  Hall_symbol: "-C 2bc 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.690970470000000,    -3.329114055000000,     0.000000000000000 ] # a  - [     9.690970470000000,     3.329114055000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.955161570000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.171734240000000,  0.828265760000000,  0.348615530000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.671734240000000,  0.328265760000000,  0.151384470000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.328265760000000,  0.671734240000000,  0.848615530000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.828265760000000,  0.171734240000000,  0.651384470000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.514783740000000,  0.134389960000000,  0.870322850000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.365610040000000,  0.985216260000000,  0.629677150000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.985216260000000,  0.365610040000000,  0.370322850000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.134389960000000,  0.514783740000000,  0.129677150000000 ]    mass: 137.327000  - symbol: Ba # 9    coordinates: [  0.485216260000000,  0.865610040000000,  0.129677150000000 ]    mass: 137.327000  - symbol: Ba # 10    coordinates: [  0.634389960000000,  0.014783740000000,  0.370322850000000 ]    mass: 137.327000  - symbol: Ba # 11    coordinates: [  0.014783740000000,  0.634389960000000,  0.629677150000000 ]    mass: 137.327000  - symbol: Ba # 12    coordinates: [  0.865610040000000,  0.485216260000000,  0.870322850000000 ]    mass: 137.327000  - symbol: Ga # 13    coordinates: [  0.916251250000000,  0.916251250000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 14    coordinates: [  0.583748750000000,  0.583748750000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 15    coordinates: [  0.083748750000000,  0.083748750000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 16    coordinates: [  0.416251250000000,  0.416251250000000,  0.500000000000000 ]    mass: 69.723000  - symbol: P  # 17    coordinates: [  0.698538690000000,  0.301461310000000,  0.404654970000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.198538690000000,  0.801461310000000,  0.095345030000000 ]    mass: 30.973762  - symbol: P  # 19    coordinates: [  0.801461310000000,  0.198538690000000,  0.904654970000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.301461310000000,  0.698538690000000,  0.595345030000000 ]    mass: 30.973762  - symbol: P  # 21    coordinates: [  0.151498410000000,  0.535496110000000,  0.382657920000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.964503890000000,  0.348501590000000,  0.117342080000000 ]    mass: 30.973762  - symbol: P  # 23    coordinates: [  0.348501590000000,  0.964503890000000,  0.882657920000000 ]    mass: 30.973762  - symbol: P  # 24    coordinates: [  0.535496110000000,  0.151498410000000,  0.617342080000000 ]    mass: 30.973762  - symbol: P  # 25    coordinates: [  0.848501590000000,  0.464503890000000,  0.617342080000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.035496110000000,  0.651498410000000,  0.882657920000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.651498410000000,  0.035496110000000,  0.117342080000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.464503890000000,  0.848501590000000,  0.382657920000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [     0.051594419934292,    -0.150190108160773,     0.000000000000000 ] # a*  - [     0.051594419934292,     0.150190108160773,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.077189311348743 ] # c*unit_cell:  lattice:  - [    19.381940940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.658228110000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.955161570000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.828265760000000,  0.348615530000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.328265760000000,  0.151384470000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.671734240000000,  0.848615530000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.171734240000000,  0.651384470000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.324586850000000,  0.809803110000000,  0.870322850000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.175413150000000,  0.809803110000000,  0.629677150000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.175413150000000,  0.190196890000000,  0.370322850000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.324586850000000,  0.190196890000000,  0.129677150000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.175413150000000,  0.690196890000000,  0.129677150000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.324586850000000,  0.690196890000000,  0.370322850000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 11    coordinates: [  0.324586850000000,  0.309803110000000,  0.629677150000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.175413150000000,  0.309803110000000,  0.870322850000000 ]    mass: 137.327000    reduced_to: 12  - symbol: Ba # 13    coordinates: [  0.500000000000000,  0.328265760000000,  0.348615530000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 14    coordinates: [  0.500000000000000,  0.828265760000000,  0.151384470000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 15    coordinates: [  0.500000000000000,  0.171734240000000,  0.848615530000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 16    coordinates: [  0.500000000000000,  0.671734240000000,  0.651384470000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 17    coordinates: [  0.824586850000000,  0.309803110000000,  0.870322850000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 18    coordinates: [  0.675413150000000,  0.309803110000000,  0.629677150000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 19    coordinates: [  0.675413150000000,  0.690196890000000,  0.370322850000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 20    coordinates: [  0.824586850000000,  0.690196890000000,  0.129677150000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 21    coordinates: [  0.675413150000000,  0.190196890000000,  0.129677150000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 22    coordinates: [  0.824586850000000,  0.190196890000000,  0.370322850000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 23    coordinates: [  0.824586850000000,  0.809803110000000,  0.629677150000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 24    coordinates: [  0.675413150000000,  0.809803110000000,  0.870322850000000 ]    mass: 137.327000    reduced_to: 12  - symbol: Ga # 25    coordinates: [  0.416251250000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 26    coordinates: [  0.083748750000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 26  - symbol: Ga # 27    coordinates: [  0.083748750000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 27  - symbol: Ga # 28    coordinates: [  0.416251250000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 29    coordinates: [  0.916251250000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 30    coordinates: [  0.583748750000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 26  - symbol: Ga # 31    coordinates: [  0.583748750000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 27  - symbol: Ga # 32    coordinates: [  0.916251250000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 28  - symbol: P  # 33    coordinates: [  0.000000000000000,  0.301461310000000,  0.404654970000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.000000000000000,  0.801461310000000,  0.095345030000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 35    coordinates: [  0.000000000000000,  0.198538690000000,  0.904654970000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.000000000000000,  0.698538690000000,  0.595345030000000 ]    mass: 30.973762    reduced_to: 36  - symbol: P  # 37    coordinates: [  0.343497260000000,  0.191998850000000,  0.382657920000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.156502740000000,  0.191998850000000,  0.117342080000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 39    coordinates: [  0.156502740000000,  0.808001150000000,  0.882657920000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 40    coordinates: [  0.343497260000000,  0.808001150000000,  0.617342080000000 ]    mass: 30.973762    reduced_to: 40  - symbol: P  # 41    coordinates: [  0.156502740000000,  0.308001150000000,  0.617342080000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 42    coordinates: [  0.343497260000000,  0.308001150000000,  0.882657920000000 ]    mass: 30.973762    reduced_to: 42  - symbol: P  # 43    coordinates: [  0.343497260000000,  0.691998850000000,  0.117342080000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 44    coordinates: [  0.156502740000000,  0.691998850000000,  0.382657920000000 ]    mass: 30.973762    reduced_to: 44  - symbol: P  # 45    coordinates: [  0.500000000000000,  0.801461310000000,  0.404654970000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 46    coordinates: [  0.500000000000000,  0.301461310000000,  0.095345030000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 47    coordinates: [  0.500000000000000,  0.698538690000000,  0.904654970000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 48    coordinates: [  0.500000000000000,  0.198538690000000,  0.595345030000000 ]    mass: 30.973762    reduced_to: 36  - symbol: P  # 49    coordinates: [  0.843497260000000,  0.691998850000000,  0.382657920000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 50    coordinates: [  0.656502740000000,  0.691998850000000,  0.117342080000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 51    coordinates: [  0.656502740000000,  0.308001150000000,  0.882657920000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 52    coordinates: [  0.843497260000000,  0.308001150000000,  0.617342080000000 ]    mass: 30.973762    reduced_to: 40  - symbol: P  # 53    coordinates: [  0.656502740000000,  0.808001150000000,  0.617342080000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 54    coordinates: [  0.843497260000000,  0.808001150000000,  0.882657920000000 ]    mass: 30.973762    reduced_to: 42  - symbol: P  # 55    coordinates: [  0.843497260000000,  0.191998850000000,  0.117342080000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 56    coordinates: [  0.656502740000000,  0.191998850000000,  0.382657920000000 ]    mass: 30.973762    reduced_to: 44supercell:  lattice:  - [    19.381940940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.316456219999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.955161570000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.414132880000000,  0.348615530000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.914132880000000,  0.348615530000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.164132880000000,  0.151384470000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.664132880000000,  0.151384470000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.000000000000000,  0.335867120000000,  0.848615530000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.000000000000000,  0.835867120000000,  0.848615530000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.000000000000000,  0.085867120000000,  0.651384470000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.000000000000000,  0.585867120000000,  0.651384470000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.324586850000000,  0.404901555000000,  0.870322850000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.324586850000000,  0.904901555000000,  0.870322850000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.175413150000000,  0.404901555000000,  0.629677150000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.175413150000000,  0.904901555000000,  0.629677150000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 13    coordinates: [  0.175413150000000,  0.095098445000000,  0.370322850000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.175413150000000,  0.595098445000000,  0.370322850000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 15    coordinates: [  0.324586850000000,  0.095098445000000,  0.129677150000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 16    coordinates: [  0.324586850000000,  0.595098445000000,  0.129677150000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 17    coordinates: [  0.175413150000000,  0.345098445000000,  0.129677150000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 18    coordinates: [  0.175413150000000,  0.845098445000000,  0.129677150000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 19    coordinates: [  0.324586850000000,  0.345098445000000,  0.370322850000000 ]    mass: 137.327000    reduced_to: 19  - symbol: Ba # 20    coordinates: [  0.324586850000000,  0.845098445000000,  0.370322850000000 ]    mass: 137.327000    reduced_to: 19  - symbol: Ba # 21    coordinates: [  0.324586850000000,  0.154901555000000,  0.629677150000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 22    coordinates: [  0.324586850000000,  0.654901555000000,  0.629677150000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 23    coordinates: [  0.175413150000000,  0.154901555000000,  0.870322850000000 ]    mass: 137.327000    reduced_to: 23  - symbol: Ba # 24    coordinates: [  0.175413150000000,  0.654901555000000,  0.870322850000000 ]    mass: 137.327000    reduced_to: 23  - symbol: Ba # 25    coordinates: [  0.500000000000000,  0.164132880000000,  0.348615530000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 26    coordinates: [  0.500000000000000,  0.664132880000000,  0.348615530000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 27    coordinates: [  0.500000000000000,  0.414132880000000,  0.151384470000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 28    coordinates: [  0.500000000000000,  0.914132880000000,  0.151384470000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 29    coordinates: [  0.500000000000000,  0.085867120000000,  0.848615530000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 30    coordinates: [  0.500000000000000,  0.585867120000000,  0.848615530000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 31    coordinates: [  0.500000000000000,  0.335867120000000,  0.651384470000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 32    coordinates: [  0.500000000000000,  0.835867120000000,  0.651384470000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 33    coordinates: [  0.824586850000000,  0.154901555000000,  0.870322850000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 34    coordinates: [  0.824586850000000,  0.654901555000000,  0.870322850000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 35    coordinates: [  0.675413150000000,  0.154901555000000,  0.629677150000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 36    coordinates: [  0.675413150000000,  0.654901555000000,  0.629677150000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 37    coordinates: [  0.675413150000000,  0.345098445000000,  0.370322850000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 38    coordinates: [  0.675413150000000,  0.845098445000000,  0.370322850000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 39    coordinates: [  0.824586850000000,  0.345098445000000,  0.129677150000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 40    coordinates: [  0.824586850000000,  0.845098445000000,  0.129677150000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 41    coordinates: [  0.675413150000000,  0.095098445000000,  0.129677150000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 42    coordinates: [  0.675413150000000,  0.595098445000000,  0.129677150000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 43    coordinates: [  0.824586850000000,  0.095098445000000,  0.370322850000000 ]    mass: 137.327000    reduced_to: 19  - 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