# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a1dd21b-226a-423a-b873-d0cc11725ebf/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 ErTa3O9 / Pnma (62) / materials id 773069](https://mdr.nims.go.jp/datasets/7ec5a42a-d613-44b5-820e-9bb4040608da)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.360799280000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.545878030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.395459150000001 ] # c  points:  - symbol: Er # 1    coordinates: [  0.059741990000000,  0.750000000000000,  0.465845280000000 ]    mass: 167.259000  - symbol: Er # 2    coordinates: [  0.440258010000000,  0.250000000000000,  0.965845280000000 ]    mass: 167.259000  - symbol: Er # 3    coordinates: [  0.559741990000000,  0.750000000000000,  0.034154720000000 ]    mass: 167.259000  - symbol: Er # 4    coordinates: [  0.940258010000000,  0.250000000000000,  0.534154720000000 ]    mass: 167.259000  - symbol: Ta # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 7    coordinates: [  0.194134120000000,  0.502809480000000,  0.710860810000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.194134120000000,  0.997190520000000,  0.710860810000000 ]    mass: 180.947880  - symbol: Ta # 9    coordinates: [  0.305865880000000,  0.002809480000000,  0.210860810000000 ]    mass: 180.947880  - symbol: Ta # 10    coordinates: [  0.305865880000000,  0.497190520000000,  0.210860810000000 ]    mass: 180.947880  - symbol: Ta # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 13    coordinates: [  0.694134120000000,  0.502809480000000,  0.789139190000000 ]    mass: 180.947880  - symbol: Ta # 14    coordinates: [  0.694134120000000,  0.997190520000000,  0.789139190000000 ]    mass: 180.947880  - symbol: Ta # 15    coordinates: [  0.805865880000000,  0.002809480000000,  0.289139190000000 ]    mass: 180.947880  - symbol: Ta # 16    coordinates: [  0.805865880000000,  0.497190520000000,  0.289139190000000 ]    mass: 180.947880  - symbol: O  # 17    coordinates: [  0.007489010000000,  0.551396070000000,  0.842022360000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.007489010000000,  0.948603930000000,  0.842022360000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.075533930000000,  0.250000000000000,  0.969909180000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.114640770000000,  0.543208070000000,  0.331624140000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.114640770000000,  0.956791930000000,  0.331624140000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.146278660000000,  0.750000000000000,  0.662196930000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.197317190000000,  0.250000000000000,  0.688710560000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.200655140000000,  0.032319690000000,  0.534183700000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.200655140000000,  0.467680310000000,  0.534183700000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.299344860000000,  0.532319690000000,  0.034183700000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.299344860000000,  0.967680310000000,  0.034183700000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.302682810000000,  0.750000000000000,  0.188710560000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.353721340000000,  0.250000000000000,  0.162196930000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.385359230000000,  0.043208070000000,  0.831624140000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.385359230000000,  0.456791930000000,  0.831624140000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.424466070000000,  0.750000000000000,  0.469909180000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.492510990000000,  0.051396070000000,  0.342022360000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.492510990000000,  0.448603930000000,  0.342022360000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.507489010000000,  0.551396070000000,  0.657977640000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.507489010000000,  0.948603930000000,  0.657977640000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.575533930000000,  0.250000000000000,  0.530090820000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.614640770000000,  0.543208070000000,  0.168375860000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.614640770000000,  0.956791930000000,  0.168375860000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.646278660000000,  0.750000000000000,  0.837803070000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.697317190000000,  0.250000000000000,  0.811289440000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.700655140000000,  0.032319690000000,  0.965816300000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.700655140000000,  0.467680310000000,  0.965816300000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.799344860000000,  0.532319690000000,  0.465816300000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.799344860000000,  0.967680310000000,  0.465816300000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.802682810000000,  0.750000000000000,  0.311289440000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.853721340000000,  0.250000000000000,  0.337803070000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.885359230000000,  0.043208070000000,  0.668375860000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.885359230000000,  0.456791930000000,  0.668375860000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.924466070000000,  0.750000000000000,  0.030090820000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.992510990000000,  0.051396070000000,  0.157977640000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.992510990000000,  0.448603930000000,  0.157977640000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.157212946986750,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.132522682718210,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.080674704171810 ] # c*unit_cell:  lattice:  - [     6.360799280000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.545878030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.395459150000001 ] # c  points:  - symbol: Er # 1    coordinates: [  0.059741990000000,  0.750000000000000,  0.465845280000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 2    coordinates: [  0.440258010000000,  0.250000000000000,  0.965845280000000 ]    mass: 167.259000    reduced_to: 2  - symbol: Er # 3    coordinates: [  0.559741990000000,  0.750000000000000,  0.034154720000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 4    coordinates: [  0.940258010000000,  0.250000000000000,  0.534154720000000 ]    mass: 167.259000    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.194134120000000,  0.502809480000000,  0.710860810000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.194134120000000,  0.997190520000000,  0.710860810000000 ]    mass: 180.947880    reduced_to: 8  - symbol: Ta # 9    coordinates: [  0.305865880000000,  0.002809480000000,  0.210860810000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.305865880000000,  0.497190520000000,  0.210860810000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.694134120000000,  0.502809480000000,  0.789139190000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.694134120000000,  0.997190520000000,  0.789139190000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.805865880000000,  0.002809480000000,  0.289139190000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.805865880000000,  0.497190520000000,  0.289139190000000 ]    mass: 180.947880    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.007489010000000,  0.551396070000000,  0.842022360000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.007489010000000,  0.948603930000000,  0.842022360000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.075533930000000,  0.250000000000000,  0.969909180000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.114640770000000,  0.543208070000000,  0.331624140000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.114640770000000,  0.956791930000000,  0.331624140000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.146278660000000,  0.750000000000000,  0.662196930000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.197317190000000,  0.250000000000000,  0.688710560000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.200655140000000,  0.032319690000000,  0.534183700000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.200655140000000,  0.467680310000000,  0.534183700000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.299344860000000,  0.532319690000000,  0.034183700000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.299344860000000,  0.967680310000000,  0.034183700000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.302682810000000,  0.750000000000000,  0.188710560000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.353721340000000,  0.250000000000000,  0.162196930000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.385359230000000,  0.043208070000000,  0.831624140000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.385359230000000,  0.456791930000000,  0.831624140000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.424466070000000,  0.750000000000000,  0.469909180000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.492510990000000,  0.051396070000000,  0.342022360000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.492510990000000,  0.448603930000000,  0.342022360000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.507489010000000,  0.551396070000000,  0.657977640000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.507489010000000,  0.948603930000000,  0.657977640000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.575533930000000,  0.250000000000000,  0.530090820000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.614640770000000,  0.543208070000000,  0.168375860000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.614640770000000,  0.956791930000000,  0.168375860000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.646278660000000,  0.750000000000000,  0.837803070000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.697317190000000,  0.250000000000000,  0.811289440000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.700655140000000,  0.032319690000000,  0.965816300000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.700655140000000,  0.467680310000000,  0.965816300000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.799344860000000,  0.532319690000000,  0.465816300000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.799344860000000,  0.967680310000000,  0.465816300000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.802682810000000,  0.750000000000000,  0.311289440000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.853721340000000,  0.250000000000000,  0.337803070000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.885359230000000,  0.043208070000000,  0.668375860000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.885359230000000,  0.456791930000000,  0.668375860000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.924466070000000,  0.750000000000000,  0.030090820000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.992510990000000,  0.051396070000000,  0.157977640000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.992510990000000,  0.448603930000000,  0.157977640000000 ]    mass: 15.999400    reduced_to: 52supercell:  lattice:  - [    12.721598560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.545878030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.395459150000001 ] # c  points:  - symbol: Er # 1    coordinates: [  0.029870995000000,  0.750000000000000,  0.465845280000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 2    coordinates: [  0.529870995000000,  0.750000000000000,  0.465845280000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 3    coordinates: [  0.220129005000000,  0.250000000000000,  0.965845280000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 4    coordinates: [  0.720129005000000,  0.250000000000000,  0.965845280000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 5    coordinates: [  0.279870995000000,  0.750000000000000,  0.034154720000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 6    coordinates: [  0.779870995000000,  0.750000000000000,  0.034154720000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 7    coordinates: [  0.470129005000000,  0.250000000000000,  0.534154720000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 8    coordinates: [  0.970129005000000,  0.250000000000000,  0.534154720000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Ta # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 13    coordinates: [  0.097067060000000,  0.502809480000000,  0.710860810000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.597067060000000,  0.502809480000000,  0.710860810000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 15    coordinates: [  0.097067060000000,  0.997190520000000,  0.710860810000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.597067060000000,  0.997190520000000,  0.710860810000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 17    coordinates: [  0.152932940000000,  0.002809480000000,  0.210860810000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 18    coordinates: [  0.652932940000000,  0.002809480000000,  0.210860810000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 19    coordinates: [  0.152932940000000,  0.497190520000000,  0.210860810000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 20    coordinates: [  0.652932940000000,  0.497190520000000,  0.210860810000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 21    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 22    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 23    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 23  - symbol: Ta # 24    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 23  - symbol: Ta # 25    coordinates: [  0.347067060000000,  0.502809480000000,  0.789139190000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 26    coordinates: [  0.847067060000000,  0.502809480000000,  0.789139190000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 27    coordinates: [  0.347067060000000,  0.997190520000000,  0.789139190000000 ]    mass: 180.947880    reduced_to: 27  - 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