# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d559c83a-290d-4cb3-858e-8e9663b225af/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 Dy2TeO2 / I4/mmm (139) / materials id 16037](https://mdr.nims.go.jp/datasets/098b6f56-5940-4633-ab1c-a63d88c19f19)

## 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: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -1.941012420000000,     1.941012420000000,     6.141186005000000 ] # a  - [     1.941012420000000,    -1.941012420000000,     6.141186005000000 ] # b  - [     1.941012420000000,     1.941012420000000,    -6.141186005000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: Te # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000  - symbol: Dy # 4    coordinates: [  0.338211700000000,  0.338211700000000,  0.000000000000000 ]    mass: 162.500000  - symbol: Dy # 5    coordinates: [  0.661788300000000,  0.661788300000000,  0.000000000000000 ]    mass: 162.500000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.257597527376976,     0.081417498117288 ] # a*  - [     0.257597527376976,     0.000000000000000,     0.081417498117288 ] # b*  - [     0.257597527376976,     0.257597527376976,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     3.882024840000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.882024840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.282372010000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: Te # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Dy # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.338211700000000 ]    mass: 162.500000    reduced_to: 7  - symbol: Dy # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.161788300000000 ]    mass: 162.500000    reduced_to: 8  - symbol: Dy # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.838211700000000 ]    mass: 162.500000    reduced_to: 7  - symbol: Dy # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.661788300000000 ]    mass: 162.500000    reduced_to: 8supercell:  lattice:  - [    11.646074520000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.646074520000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.282372010000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.166666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.166666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.166666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.833333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.833333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.833333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.166666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.833333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.166666666666667,  0.333333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.833333333333333,  0.333333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 16    coordinates: [  0.166666666666667,  0.666666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.666666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.833333333333333,  0.666666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.166666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.833333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.166666666666667,  0.333333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.333333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.833333333333333,  0.333333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.166666666666667,  0.666666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.666666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.833333333333333,  0.666666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.166666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.333333333333333,  0.166666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 30    coordinates: [  0.666666666666667,  0.166666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 32    coordinates: [  0.333333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 33    coordinates: [  0.666666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.833333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.333333333333333,  0.833333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 36    coordinates: [  0.666666666666667,  0.833333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: Te # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 46    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 47    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 48    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 49    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 51    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 52    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 53    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 54    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Dy # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.338211700000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.338211700000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.338211700000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.338211700000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.338211700000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.338211700000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.338211700000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.338211700000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.338211700000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 64    coordinates: [  0.166666666666667,  0.166666666666667,  0.161788300000000 ]    mass: 162.500000    reduced_to: 64  - symbol: Dy # 65    coordinates: [  0.500000000000000,  0.166666666666667,  0.161788300000000 ]    mass: 162.500000    reduced_to: 64  - symbol: Dy # 66    coordinates: [  0.833333333333333,  0.166666666666667,  0.161788300000000 ]    mass: 162.500000    reduced_to: 64  - symbol: Dy # 67    coordinates: [  0.166666666666667,  0.500000000000000,  0.161788300000000 ]    mass: 162.500000    reduced_to: 64  - symbol: Dy # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.161788300000000 ]    mass: 162.500000    reduced_to: 64  - symbol: Dy # 69    coordinates: [  0.833333333333333,  0.500000000000000,  0.161788300000000 ]    mass: 162.500000    reduced_to: 64  - symbol: Dy # 70    coordinates: [  0.166666666666667,  0.833333333333333,  0.161788300000000 ]    mass: 162.500000    reduced_to: 64  - symbol: Dy # 71    coordinates: [  0.500000000000000,  0.833333333333333,  0.161788300000000 ]    mass: 162.500000    reduced_to: 64  - symbol: Dy # 72    coordinates: [  0.833333333333333,  0.833333333333333,  0.161788300000000 ]    mass: 162.500000    reduced_to: 64  - symbol: Dy # 73    coordinates: [  0.166666666666667,  0.166666666666667,  0.838211700000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 74    coordinates: [  0.500000000000000,  0.166666666666667,  0.838211700000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 75    coordinates: [  0.833333333333333,  0.166666666666667,  0.838211700000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 76    coordinates: [  0.166666666666667,  0.500000000000000,  0.838211700000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 77    coordinates: [  0.500000000000000,  0.500000000000000,  0.838211700000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 78    coordinates: [  0.833333333333333,  0.500000000000000,  0.838211700000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 79    coordinates: [  0.166666666666667,  0.833333333333333,  0.838211700000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 80    coordinates: [  0.500000000000000,  0.833333333333333,  0.838211700000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 81    coordinates: [  0.833333333333333,  0.833333333333333,  0.838211700000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.661788300000000 ]    mass: 162.500000    reduced_to: 64  - symbol: Dy # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.661788300000000 ]    mass: 162.500000    reduced_to: 64  - symbol: Dy # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.661788300000000 ]    mass: 162.500000    reduced_to: 64  - symbol: Dy # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.661788300000000 ]    mass: 162.500000    reduced_to: 64  - symbol: Dy # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.661788300000000 ]    mass: 162.500000    reduced_to: 64  - symbol: Dy # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.661788300000000 ]    mass: 162.500000    reduced_to: 64  - symbol: Dy # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.661788300000000 ]    mass: 162.500000    reduced_to: 64  - symbol: Dy # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.661788300000000 ]    mass: 162.500000    reduced_to: 64  - symbol: Dy # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.661788300000000 ]    mass: 162.500000    reduced_to: 64born_effective_charge:- # 1 (O)  - [ -2.900444330000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.900444330000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -2.896156570000000 ]- # 2 (O)  - [ -2.900444330000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.900444330000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -2.896156570000000 ]- # 3 (Te)  - [ -3.419728670000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.419728670000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.733764830000000 ]- # 4 (Dy)  - [  4.610308670000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  4.610308670000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.763038980000000 ]- # 5 (Dy)  - [  4.610308670000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  4.610308670000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.763038980000000 ]dielectric_constant:  - [  9.529995769999999,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  9.529995769999999,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.940080940000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1342411100000000,  0.0000000000000000,  0.0014430900000000 ]  - [   0.0072438500000000,  0.0000000000000000,  0.0039267800000000 ]  - [   0.0071961800000000,  0.0000000000000000, -0.0038686600000000 ]  - [  -0.0024239700000000, -0.0000194800000000,  0.0000270700000000 ]  - [   0.0016062900000000,  0.0014913000000000, -0.0001754800000000 ]  - [   0.0016067300000000, -0.0014803900000000,  0.0001813900000000 ]  - [  -0.0024239700000000,  0.0000194800000000,  0.0000270700000000 ]  - [   0.0016062900000000, -0.0014913000000000, -0.0001754800000000 ]  - [   0.0016067300000000,  0.0014803900000000,  0.0001813900000000 ]  - [   0.0090677600000000, -0.0168148700000000,  0.0021671100000000 ]  - [   0.0026665700000000, -0.0000054500000000,  0.0000039600000000 ]  - [   0.0090301800000000,  0.0165871700000000, -0.0021246800000000 ]  - [   0.0090677600000000,  0.0168148700000000,  0.0021671100000000 ]  - [   0.0026665700000000,  0.0000054500000000,  0.0000039600000000 ]  - [   0.0090301800000000, -0.0165871700000000, -0.0021246800000000 ]  - [  -0.0004925100000000,  0.0000000000000000,  0.0007277400000000 ]  - [   0.0010688600000000,  0.0000000000000000,  0.0000042800000000 ]  - [  -0.0004826000000000,  0.0000000000000000, -0.0007163700000000 ]  - [  -0.0004462600000000, -0.0003647600000000,  0.0003862600000000 ]  - [   0.0010809200000000, -0.0000005300000000, -0.0000076500000000 ]  - [  -0.0004409900000000,  0.0003646400000000, -0.0003937200000000 ]  - [  -0.0004462600000000,  0.0003647600000000,  0.0003862600000000 ]  - [   0.0010809200000000,  0.0000005300000000, -0.0000076500000000 ]  - [  -0.0004409900000000, -0.0003646400000000, -0.0003937200000000 ]  - [  -0.0001906100000000,  0.0000000000000000,  0.0000736300000000 ]  - [   0.0003325000000000,  0.0000000000000000, -0.0000057900000000 ]  - [  -0.0001885700000000,  0.0000000000000000, -0.0000813500000000 ]  - [  -0.0009780300000000,  0.0000000000000000, -0.0000030300000000 ]  - [   0.0006325900000000,  0.0000000000000000,  0.0003631900000000 ]  - [   0.0006404900000000,  0.0000000000000000, -0.0003766800000000 ]  - 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