# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3d238126-3e2e-4b85-b54b-6da7d41580a6/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 TbAgTe2 / P-42_1m (113) / materials id 3551](https://mdr.nims.go.jp/datasets/ece23037-89e8-4dfc-8a3f-d5409c061aaa)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P-42_1m"  number: 113  Hall_symbol: "P -4 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     6.904639350000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.904639350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.723828169999999 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Te # 3    coordinates: [  0.297527630000000,  0.202472370000000,  0.302012150000000 ]    mass: 127.600000  - symbol: Te # 4    coordinates: [  0.202472370000000,  0.702472370000000,  0.697987850000000 ]    mass: 127.600000  - symbol: Te # 5    coordinates: [  0.702472370000000,  0.797527630000000,  0.302012150000000 ]    mass: 127.600000  - symbol: Te # 6    coordinates: [  0.797527630000000,  0.297527630000000,  0.697987850000000 ]    mass: 127.600000  - symbol: Tb # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.176661100000000 ]    mass: 158.925350  - symbol: Tb # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.823338900000000 ]    mass: 158.925350  reciprocal_lattice: # without 2pi  - [     0.144830156842298,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.144830156842298,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.211692712777061 ] # c*unit_cell:  lattice:  - [     6.904639350000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.904639350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.723828170000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Te # 3    coordinates: [  0.297527630000000,  0.202472370000000,  0.302012150000000 ]    mass: 127.600000    reduced_to: 3  - symbol: Te # 4    coordinates: [  0.202472370000000,  0.702472370000000,  0.697987850000000 ]    mass: 127.600000    reduced_to: 4  - symbol: Te # 5    coordinates: [  0.702472370000000,  0.797527630000000,  0.302012150000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 6    coordinates: [  0.797527630000000,  0.297527630000000,  0.697987850000000 ]    mass: 127.600000    reduced_to: 6  - symbol: Tb # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.176661100000000 ]    mass: 158.925350    reduced_to: 7  - symbol: Tb # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.823338900000000 ]    mass: 158.925350    reduced_to: 8supercell:  lattice:  - [    13.809278700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.809278700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.171484509999999 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 15    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.333333333333333 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 18    coordinates: [  0.750000000000000,  0.250000000000000,  0.333333333333333 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 19    coordinates: [  0.250000000000000,  0.750000000000000,  0.333333333333333 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.333333333333333 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 21    coordinates: [  0.250000000000000,  0.250000000000000,  0.666666666666667 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 22    coordinates: [  0.750000000000000,  0.250000000000000,  0.666666666666667 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.666666666666667 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.666666666666667 ]    mass: 107.868200    reduced_to: 13  - symbol: Te # 25    coordinates: [  0.148763815000000,  0.101236185000000,  0.100670716666667 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 26    coordinates: [  0.648763815000000,  0.101236185000000,  0.100670716666667 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 27    coordinates: [  0.148763815000000,  0.601236185000000,  0.100670716666667 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 28    coordinates: [  0.648763815000000,  0.601236185000000,  0.100670716666667 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 29    coordinates: [  0.148763815000000,  0.101236185000000,  0.434004050000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 30    coordinates: [  0.648763815000000,  0.101236185000000,  0.434004050000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 31    coordinates: [  0.148763815000000,  0.601236185000000,  0.434004050000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 32    coordinates: [  0.648763815000000,  0.601236185000000,  0.434004050000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 33    coordinates: [  0.148763815000000,  0.101236185000000,  0.767337383333333 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 34    coordinates: [  0.648763815000000,  0.101236185000000,  0.767337383333333 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 35    coordinates: [  0.148763815000000,  0.601236185000000,  0.767337383333333 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 36    coordinates: [  0.648763815000000,  0.601236185000000,  0.767337383333333 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 37    coordinates: [  0.101236185000000,  0.351236185000000,  0.232662616666667 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.601236185000000,  0.351236185000000,  0.232662616666667 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 39    coordinates: [  0.101236185000000,  0.851236185000000,  0.232662616666667 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 40    coordinates: [  0.601236185000000,  0.851236185000000,  0.232662616666667 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 41    coordinates: [  0.101236185000000,  0.351236185000000,  0.565995950000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 42    coordinates: [  0.601236185000000,  0.351236185000000,  0.565995950000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 43    coordinates: [  0.101236185000000,  0.851236185000000,  0.565995950000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 44    coordinates: [  0.601236185000000,  0.851236185000000,  0.565995950000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 45    coordinates: [  0.101236185000000,  0.351236185000000,  0.899329283333333 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 46    coordinates: [  0.601236185000000,  0.351236185000000,  0.899329283333333 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 47    coordinates: [  0.101236185000000,  0.851236185000000,  0.899329283333333 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 48    coordinates: [  0.601236185000000,  0.851236185000000,  0.899329283333333 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 49    coordinates: [  0.351236185000000,  0.398763815000000,  0.100670716666667 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 50    coordinates: [  0.851236185000000,  0.398763815000000,  0.100670716666667 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 51    coordinates: [  0.351236185000000,  0.898763815000000,  0.100670716666667 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 52    coordinates: [  0.851236185000000,  0.898763815000000,  0.100670716666667 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 53    coordinates: [  0.351236185000000,  0.398763815000000,  0.434004050000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 54    coordinates: [  0.851236185000000,  0.398763815000000,  0.434004050000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 55    coordinates: [  0.351236185000000,  0.898763815000000,  0.434004050000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 56    coordinates: [  0.851236185000000,  0.898763815000000,  0.434004050000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 57    coordinates: [  0.351236185000000,  0.398763815000000,  0.767337383333333 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 58    coordinates: [  0.851236185000000,  0.398763815000000,  0.767337383333333 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 59    coordinates: [  0.351236185000000,  0.898763815000000,  0.767337383333333 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 60    coordinates: [  0.851236185000000,  0.898763815000000,  0.767337383333333 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 61    coordinates: [  0.398763815000000,  0.148763815000000,  0.232662616666667 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 62    coordinates: [  0.898763815000000,  0.148763815000000,  0.232662616666667 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 63    coordinates: [  0.398763815000000,  0.648763815000000,  0.232662616666667 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 64    coordinates: [  0.898763815000000,  0.648763815000000,  0.232662616666667 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 65    coordinates: [  0.398763815000000,  0.148763815000000,  0.565995950000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 66    coordinates: [  0.898763815000000,  0.148763815000000,  0.565995950000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 67    coordinates: [  0.398763815000000,  0.648763815000000,  0.565995950000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 68    coordinates: [  0.898763815000000,  0.648763815000000,  0.565995950000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 69    coordinates: [  0.398763815000000,  0.148763815000000,  0.899329283333333 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 70    coordinates: [  0.898763815000000,  0.148763815000000,  0.899329283333333 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 71    coordinates: [  0.398763815000000,  0.648763815000000,  0.899329283333333 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 72    coordinates: [  0.898763815000000,  0.648763815000000,  0.899329283333333 ]    mass: 127.600000    reduced_to: 61  - symbol: Tb # 73    coordinates: [  0.000000000000000,  0.250000000000000,  0.058887033333333 ]    mass: 158.925350    reduced_to: 73  - symbol: Tb # 74    coordinates: [  0.500000000000000,  0.250000000000000,  0.058887033333333 ]    mass: 158.925350    reduced_to: 73  - symbol: Tb # 75    coordinates: [  0.000000000000000,  0.750000000000000,  0.058887033333333 ]    mass: 158.925350    reduced_to: 73  - symbol: Tb # 76    coordinates: [  0.500000000000000,  0.750000000000000,  0.058887033333333 ]    mass: 158.925350    reduced_to: 73  - symbol: Tb # 77    coordinates: [  0.000000000000000,  0.250000000000000,  0.392220366666667 ]    mass: 158.925350    reduced_to: 73  - symbol: Tb # 78    coordinates: [  0.500000000000000,  0.250000000000000,  0.392220366666667 ]    mass: 158.925350    reduced_to: 73  - symbol: Tb # 79    coordinates: [  0.000000000000000,  0.750000000000000,  0.392220366666667 ]    mass: 158.925350    reduced_to: 73  - symbol: Tb # 80    coordinates: [  0.500000000000000,  0.750000000000000,  0.392220366666667 ]    mass: 158.925350    reduced_to: 73  - symbol: Tb # 81    coordinates: [  0.000000000000000,  0.250000000000000,  0.725553700000000 ]    mass: 158.925350    reduced_to: 73  - symbol: Tb # 82    coordinates: [  0.500000000000000,  0.250000000000000,  0.725553700000000 ]    mass: 158.925350    reduced_to: 73  - symbol: Tb # 83    coordinates: [  0.000000000000000,  0.750000000000000,  0.725553700000000 ]    mass: 158.925350    reduced_to: 73  - symbol: Tb # 84    coordinates: [  0.500000000000000,  0.750000000000000,  0.725553700000000 ]    mass: 158.925350    reduced_to: 73  - symbol: Tb # 85    coordinates: [  0.250000000000000,  0.000000000000000,  0.274446300000000 ]    mass: 158.925350    reduced_to: 85  - symbol: Tb # 86    coordinates: [  0.750000000000000,  0.000000000000000,  0.274446300000000 ]    mass: 158.925350    reduced_to: 85  - symbol: Tb # 87    coordinates: [  0.250000000000000,  0.500000000000000,  0.274446300000000 ]    mass: 158.925350    reduced_to: 85  - symbol: Tb # 88    coordinates: [  0.750000000000000,  0.500000000000000,  0.274446300000000 ]    mass: 158.925350    reduced_to: 85  - symbol: Tb # 89    coordinates: [  0.250000000000000,  0.000000000000000,  0.607779633333333 ]    mass: 158.925350    reduced_to: 85  - symbol: Tb # 90    coordinates: [  0.750000000000000,  0.000000000000000,  0.607779633333333 ]    mass: 158.925350    reduced_to: 85  - symbol: Tb # 91    coordinates: [  0.250000000000000,  0.500000000000000,  0.607779633333333 ]    mass: 158.925350    reduced_to: 85  - symbol: Tb # 92    coordinates: [  0.750000000000000,  0.500000000000000,  0.607779633333333 ]    mass: 158.925350    reduced_to: 85  - symbol: Tb # 93    coordinates: [  0.250000000000000,  0.000000000000000,  0.941112966666667 ]    mass: 158.925350    reduced_to: 85  - symbol: Tb # 94    coordinates: [  0.750000000000000,  0.000000000000000,  0.941112966666667 ]    mass: 158.925350    reduced_to: 85  - symbol: Tb # 95    coordinates: [  0.250000000000000,  0.500000000000000,  0.941112966666667 ]    mass: 158.925350    reduced_to: 85  - symbol: Tb # 96    coordinates: [  0.750000000000000,  0.500000000000000,  0.941112966666667 ]    mass: 158.925350    reduced_to: 85born_effective_charge:- # 1 (Ag)  - [  0.953515490000000,  0.095433020000000,  0.000000000000000 ]  - [ -0.095433020000000,  0.953515490000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.737497830000000 ]- # 2 (Ag)  - [  0.953515490000000, -0.095433020000000,  0.000000000000000 ]  - [  0.095433020000000,  0.953515490000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.737497830000000 ]- # 3 (Te)  - [ -2.422907440000000,  0.790838250000000, -0.096916010000000 ]  - [  0.790838250000000, -2.422907440000000,  0.096916010000000 ]  - [  0.135672480000000, -0.135672480000000, -2.624319920000000 ]- # 4 (Te)  - [ -2.422907440000000, -0.790838250000000, -0.096916010000000 ]  - [ -0.790838250000000, -2.422907440000000, -0.096916010000000 ]  - [  0.135672480000000,  0.135672480000000, -2.624319920000000 ]- # 5 (Te)  - [ -2.422907440000000,  0.790838250000000,  0.096916010000000 ]  - [  0.790838250000000, -2.422907440000000, -0.096916010000000 ]  - [ -0.135672480000000,  0.135672480000000, -2.624319920000000 ]- # 6 (Te)  - [ -2.422907440000000, -0.790838250000000,  0.096916010000000 ]  - [ -0.790838250000000, -2.422907440000000,  0.096916010000000 ]  - [ -0.135672480000000, -0.135672480000000, -2.624319920000000 ]- # 7 (Tb)  - [  3.892299400000000, -0.088645860000000,  0.000000000000000 ]  - [ -0.088645860000000,  3.892299400000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.511142010000000 ]- # 8 (Tb)  - [  3.892299400000000,  0.088645860000000,  0.000000000000000 ]  - [  0.088645860000000,  3.892299400000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.511142010000000 ]dielectric_constant:  - [ 13.067052159999999,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 13.067052159999999,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 11.872124720000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0256003600000000, -0.0000030800000000, -0.0001351500000000 ]  - [   0.0001183300000000,  0.0000202100000000, -0.0000013400000000 ]  - [  -0.0000769900000000, -0.0000206600000000,  0.0000003300000000 ]  - [   0.0000559700000000,  0.0000001100000000, -0.0000001100000000 ]  - [  -0.0000552600000000, -0.0000000900000000,  0.0000006100000000 ]  - [   0.0000369500000000, -0.0001025900000000, -0.0000003700000000 ]  - [  -0.0000999200000000,  0.0001031900000000, -0.0000003200000000 ]  - [   0.0000075600000000, -0.0000000600000000, -0.0000001700000000 ]  - [  -0.0000555700000000, -0.0000003200000000, -0.0000007100000000 ]  - [   0.0000369200000000,  0.0000623400000000, -0.0000005800000000 ]  - 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