# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ababf37d-b84d-4305-9f82-77ec75f053ad/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 BaLa2In2O7 / P4_2/mnm (136) / materials id 21699](https://mdr.nims.go.jp/datasets/9c25372c-1a90-4caf-9873-a2267b3d3c30)

## 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: "P4_2/mnm"  number: 136  Hall_symbol: "-P 4n 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.931987090000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.931987090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.653798519999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.591123560000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.091123560000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.908876440000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.408876440000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.865280810000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.365280810000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.634719190000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.134719190000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.114425790000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.614425790000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.385574210000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.885574210000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.885574210000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.385574210000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.614425790000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.114425790000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.816661900000000,  0.816661900000000,  0.710573680000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.183338100000000,  0.183338100000000,  0.710573680000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.816661900000000,  0.816661900000000,  0.289426320000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.316661900000000,  0.683338100000000,  0.210573680000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.798957140000000,  0.201042860000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.298957140000000,  0.298957140000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.701042860000000,  0.701042860000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.201042860000000,  0.798957140000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.183338100000000,  0.183338100000000,  0.289426320000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.316661900000000,  0.683338100000000,  0.789426320000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.683338100000000,  0.316661900000000,  0.789426320000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.683338100000000,  0.316661900000000,  0.210573680000000 ]    mass: 15.999400  - symbol: In # 29    coordinates: [  0.741409860000000,  0.741409860000000,  0.601761210000000 ]    mass: 114.818000  - symbol: In # 30    coordinates: [  0.258590140000000,  0.258590140000000,  0.601761210000000 ]    mass: 114.818000  - symbol: In # 31    coordinates: [  0.741409860000000,  0.741409860000000,  0.398238790000000 ]    mass: 114.818000  - symbol: In # 32    coordinates: [  0.241409860000000,  0.758590140000000,  0.101761210000000 ]    mass: 114.818000  - symbol: In # 33    coordinates: [  0.758590140000000,  0.241409860000000,  0.101761210000000 ]    mass: 114.818000  - symbol: In # 34    coordinates: [  0.758590140000000,  0.241409860000000,  0.898238790000000 ]    mass: 114.818000  - symbol: In # 35    coordinates: [  0.241409860000000,  0.758590140000000,  0.898238790000000 ]    mass: 114.818000  - symbol: In # 36    coordinates: [  0.258590140000000,  0.258590140000000,  0.398238790000000 ]    mass: 114.818000  - symbol: Ba # 37    coordinates: [  0.240858100000000,  0.759141900000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 38    coordinates: [  0.759141900000000,  0.240858100000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 39    coordinates: [  0.259141900000000,  0.259141900000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 40    coordinates: [  0.740858100000000,  0.740858100000000,  0.000000000000000 ]    mass: 137.327000  - symbol: La # 41    coordinates: [  0.776295540000000,  0.223704460000000,  0.315194950000000 ]    mass: 138.905470  - symbol: La # 42    coordinates: [  0.776295540000000,  0.223704460000000,  0.684805050000000 ]    mass: 138.905470  - symbol: La # 43    coordinates: [  0.223704460000000,  0.776295540000000,  0.684805050000000 ]    mass: 138.905470  - symbol: La # 44    coordinates: [  0.276295540000000,  0.276295540000000,  0.184805050000000 ]    mass: 138.905470  - symbol: La # 45    coordinates: [  0.223704460000000,  0.776295540000000,  0.315194950000000 ]    mass: 138.905470  - symbol: La # 46    coordinates: [  0.276295540000000,  0.276295540000000,  0.815194950000000 ]    mass: 138.905470  - symbol: La # 47    coordinates: [  0.723704460000000,  0.723704460000000,  0.815194950000000 ]    mass: 138.905470  - symbol: La # 48    coordinates: [  0.723704460000000,  0.723704460000000,  0.184805050000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.168577575242161,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.168577575242161,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.048417243880425 ] # c*unit_cell:  lattice:  - [     5.931987090000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.931987090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.653798519999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.591123560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.091123560000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.908876440000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.408876440000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.865280810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.365280810000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.634719190000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.134719190000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.114425790000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.614425790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.385574210000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.885574210000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.885574210000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.385574210000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.614425790000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.114425790000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.816661900000000,  0.816661900000000,  0.710573680000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.183338100000000,  0.183338100000000,  0.710573680000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.816661900000000,  0.816661900000000,  0.289426320000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.316661900000000,  0.683338100000000,  0.210573680000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.798957140000000,  0.201042860000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.298957140000000,  0.298957140000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.701042860000000,  0.701042860000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.201042860000000,  0.798957140000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.183338100000000,  0.183338100000000,  0.289426320000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.316661900000000,  0.683338100000000,  0.789426320000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.683338100000000,  0.316661900000000,  0.789426320000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.683338100000000,  0.316661900000000,  0.210573680000000 ]    mass: 15.999400    reduced_to: 28  - symbol: In # 29    coordinates: [  0.741409860000000,  0.741409860000000,  0.601761210000000 ]    mass: 114.818000    reduced_to: 29  - symbol: In # 30    coordinates: [  0.258590140000000,  0.258590140000000,  0.601761210000000 ]    mass: 114.818000    reduced_to: 30  - symbol: In # 31    coordinates: [  0.741409860000000,  0.741409860000000,  0.398238790000000 ]    mass: 114.818000    reduced_to: 31  - symbol: In # 32    coordinates: [  0.241409860000000,  0.758590140000000,  0.101761210000000 ]    mass: 114.818000    reduced_to: 32  - symbol: In # 33    coordinates: [  0.758590140000000,  0.241409860000000,  0.101761210000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 34    coordinates: [  0.758590140000000,  0.241409860000000,  0.898238790000000 ]    mass: 114.818000    reduced_to: 34  - symbol: In # 35    coordinates: [  0.241409860000000,  0.758590140000000,  0.898238790000000 ]    mass: 114.818000    reduced_to: 35  - symbol: In # 36    coordinates: [  0.258590140000000,  0.258590140000000,  0.398238790000000 ]    mass: 114.818000    reduced_to: 36  - symbol: Ba # 37    coordinates: [  0.240858100000000,  0.759141900000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 38    coordinates: [  0.759141900000000,  0.240858100000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 38  - symbol: Ba # 39    coordinates: [  0.259141900000000,  0.259141900000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 39  - symbol: Ba # 40    coordinates: [  0.740858100000000,  0.740858100000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 40  - symbol: La # 41    coordinates: [  0.776295540000000,  0.223704460000000,  0.315194950000000 ]    mass: 138.905470    reduced_to: 41  - symbol: La # 42    coordinates: [  0.776295540000000,  0.223704460000000,  0.684805050000000 ]    mass: 138.905470    reduced_to: 42  - symbol: La # 43    coordinates: [  0.223704460000000,  0.776295540000000,  0.684805050000000 ]    mass: 138.905470    reduced_to: 43  - symbol: La # 44    coordinates: [  0.276295540000000,  0.276295540000000,  0.184805050000000 ]    mass: 138.905470    reduced_to: 44  - symbol: La # 45    coordinates: [  0.223704460000000,  0.776295540000000,  0.315194950000000 ]    mass: 138.905470    reduced_to: 45  - symbol: La # 46    coordinates: [  0.276295540000000,  0.276295540000000,  0.815194950000000 ]    mass: 138.905470    reduced_to: 46  - symbol: La # 47    coordinates: [  0.723704460000000,  0.723704460000000,  0.815194950000000 ]    mass: 138.905470    reduced_to: 47  - symbol: La # 48    coordinates: [  0.723704460000000,  0.723704460000000,  0.184805050000000 ]    mass: 138.905470    reduced_to: 48supercell:  lattice:  - [     5.931987090000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.931987090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.653798519999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.591123560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.091123560000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.908876440000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.408876440000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.865280810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.365280810000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.634719190000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.134719190000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.114425790000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.614425790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.385574210000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.885574210000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.885574210000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.385574210000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.614425790000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.114425790000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.816661900000000,  0.816661900000000,  0.710573680000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.183338100000000,  0.183338100000000,  0.710573680000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.816661900000000,  0.816661900000000,  0.289426320000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.316661900000000,  0.683338100000000,  0.210573680000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.798957140000000,  0.201042860000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.298957140000000,  0.298957140000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.701042860000000,  0.701042860000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.201042860000000,  0.798957140000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.183338100000000,  0.183338100000000,  0.289426320000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.316661900000000,  0.683338100000000,  0.789426320000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.683338100000000,  0.316661900000000,  0.789426320000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.683338100000000,  0.316661900000000,  0.210573680000000 ]    mass: 15.999400    reduced_to: 28  - symbol: In # 29    coordinates: [  0.741409860000000,  0.741409860000000,  0.601761210000000 ]    mass: 114.818000    reduced_to: 29  - symbol: In # 30    coordinates: [  0.258590140000000,  0.258590140000000,  0.601761210000000 ]    mass: 114.818000    reduced_to: 30  - symbol: In # 31    coordinates: [  0.741409860000000,  0.741409860000000,  0.398238790000000 ]    mass: 114.818000    reduced_to: 31  - symbol: In # 32    coordinates: [  0.241409860000000,  0.758590140000000,  0.101761210000000 ]    mass: 114.818000    reduced_to: 32  - symbol: In # 33    coordinates: [  0.758590140000000,  0.241409860000000,  0.101761210000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 34    coordinates: [  0.758590140000000,  0.241409860000000,  0.898238790000000 ]    mass: 114.818000    reduced_to: 34  - symbol: In # 35    coordinates: [  0.241409860000000,  0.758590140000000,  0.898238790000000 ]    mass: 114.818000    reduced_to: 35  - symbol: In # 36    coordinates: [  0.258590140000000,  0.258590140000000,  0.398238790000000 ]    mass: 114.818000    reduced_to: 36  - symbol: Ba # 37    coordinates: [  0.240858100000000,  0.759141900000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 38    coordinates: [  0.759141900000000,  0.240858100000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 38  - symbol: Ba # 39    coordinates: [  0.259141900000000,  0.259141900000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 39  - symbol: Ba # 40    coordinates: [  0.740858100000000,  0.740858100000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 40  - symbol: La # 41    coordinates: [  0.776295540000000,  0.223704460000000,  0.315194950000000 ]    mass: 138.905470    reduced_to: 41  - symbol: La # 42    coordinates: [  0.776295540000000,  0.223704460000000,  0.684805050000000 ]    mass: 138.905470    reduced_to: 42  - symbol: La # 43    coordinates: [  0.223704460000000,  0.776295540000000,  0.684805050000000 ]    mass: 138.905470    reduced_to: 43  - 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