# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d03d4658-fad3-4c1c-b0eb-fc74dc3175bc/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 Dy2SO2 / P-3m1 (164) / materials id 12669](https://mdr.nims.go.jp/datasets/0834f0b4-0ca7-4d75-b726-177cd8a21aa8)

## 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-3m1"  number: 164  Hall_symbol: "-P 3 2\""supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.759815460000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.879907730000000,     3.256095690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.522445800000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.629539780000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.370460220000000 ]    mass: 15.999400  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: Dy # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.282079040000000 ]    mass: 162.500000  - symbol: Dy # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.717920960000000 ]    mass: 162.500000  reciprocal_lattice: # without 2pi  - [     0.265970500584090,     0.153558140670000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.307116281340000,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.153316720546762 ] # c*unit_cell:  lattice:  - [     3.759815460000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.879907730000000,     3.256095690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.522445800000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.629539780000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.370460220000000 ]    mass: 15.999400    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: Dy # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.282079040000000 ]    mass: 162.500000    reduced_to: 4  - symbol: Dy # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.717920960000000 ]    mass: 162.500000    reduced_to: 5supercell:  lattice:  - [    11.279446380000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.639723190000000,     9.768287070000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.044891600000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.314769890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.314769890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.314769890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.314769890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.314769890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.314769890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.314769890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.314769890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.314769890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.814769890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.814769890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.814769890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.814769890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.814769890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.814769890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.814769890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.814769890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.814769890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.185230110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.185230110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.185230110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.185230110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.185230110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.185230110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.185230110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.185230110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.185230110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.685230110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.685230110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.685230110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.685230110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.685230110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.685230110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.685230110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.685230110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.685230110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: Dy # 55    coordinates: [  0.222222223333333,  0.111111110000000,  0.141039520000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 56    coordinates: [  0.555555556666667,  0.111111110000000,  0.141039520000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 57    coordinates: [  0.888888890000000,  0.111111110000000,  0.141039520000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 58    coordinates: [  0.222222223333333,  0.444444443333333,  0.141039520000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 59    coordinates: [  0.555555556666667,  0.444444443333333,  0.141039520000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 60    coordinates: [  0.888888890000000,  0.444444443333333,  0.141039520000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 61    coordinates: [  0.222222223333333,  0.777777776666667,  0.141039520000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 62    coordinates: [  0.555555556666667,  0.777777776666667,  0.141039520000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 63    coordinates: [  0.888888890000000,  0.777777776666667,  0.141039520000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.641039520000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.641039520000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.641039520000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.641039520000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.641039520000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.641039520000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.641039520000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.641039520000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.641039520000000 ]    mass: 162.500000    reduced_to: 55  - symbol: Dy # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.358960480000000 ]    mass: 162.500000    reduced_to: 73  - symbol: Dy # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.358960480000000 ]    mass: 162.500000    reduced_to: 73  - symbol: Dy # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.358960480000000 ]    mass: 162.500000    reduced_to: 73  - symbol: Dy # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.358960480000000 ]    mass: 162.500000    reduced_to: 73  - symbol: Dy # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.358960480000000 ]    mass: 162.500000    reduced_to: 73  - symbol: Dy # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.358960480000000 ]    mass: 162.500000    reduced_to: 73  - symbol: Dy # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.358960480000000 ]    mass: 162.500000    reduced_to: 73  - symbol: Dy # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.358960480000000 ]    mass: 162.500000    reduced_to: 73  - symbol: Dy # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.358960480000000 ]    mass: 162.500000    reduced_to: 73  - symbol: Dy # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.858960480000000 ]    mass: 162.500000    reduced_to: 73  - symbol: Dy # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.858960480000000 ]    mass: 162.500000    reduced_to: 73  - symbol: Dy # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.858960480000000 ]    mass: 162.500000    reduced_to: 73  - symbol: Dy # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.858960480000000 ]    mass: 162.500000    reduced_to: 73  - symbol: Dy # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.858960480000000 ]    mass: 162.500000    reduced_to: 73  - symbol: Dy # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.858960480000000 ]    mass: 162.500000    reduced_to: 73  - symbol: Dy # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.858960480000000 ]    mass: 162.500000    reduced_to: 73  - symbol: Dy # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.858960480000000 ]    mass: 162.500000    reduced_to: 73  - symbol: Dy # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.858960480000000 ]    mass: 162.500000    reduced_to: 73born_effective_charge:- # 1 (O)  - [ -2.662373750000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.662373750000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.732959530000000 ]- # 2 (O)  - [ -2.662373750000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.662373750000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.732959530000000 ]- # 3 (S)  - [ -2.183584640000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.183584630000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.265401090000000 ]- # 4 (Dy)  - [  3.754166060000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.754166060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.865660080000000 ]- # 5 (Dy)  - [  3.754166060000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.754166060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.865660080000000 ]dielectric_constant:  - [  5.328756500000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.328756500000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.208954160000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1100600800000000, -0.0013381000000000, -0.0004215400000000 ]  - [   0.0077127200000000, -0.0030271600000000, -0.0009875900000000 ]  - [   0.0076541900000000,  0.0029992400000000,  0.0012207900000000 ]  - [  -0.0012818600000000, -0.0081558500000000,  0.0013415100000000 ]  - [  -0.0013047900000000,  0.0082348400000000, -0.0011260800000000 ]  - [   0.0012851800000000,  0.0000065800000000,  0.0001224500000000 ]  - [  -0.0013176900000000, -0.0021640500000000,  0.0002550600000000 ]  - [   0.0012849000000000,  0.0000014800000000,  0.0001237600000000 ]  - [  -0.0012684800000000,  0.0021739400000000, -0.0000032300000000 ]  - [  -0.0004194500000000, -0.0000006800000000,  0.0001288600000000 ]  - [   0.0002344400000000,  0.0000162200000000,  0.0004894900000000 ]  - [   0.0002396900000000, -0.0000189300000000, -0.0002310300000000 ]  - [  -0.0001296000000000, -0.0001952300000000,  0.0000852000000000 ]  - [  -0.0001329100000000,  0.0001948700000000,  0.0001710000000000 ]  - [   0.0002957900000000,  0.0000017700000000,  0.0001300200000000 ]  - [  -0.0001320400000000, -0.0002279800000000,  0.0004462400000000 ]  - [   0.0002958100000000, -0.0000003100000000,  0.0001276200000000 ]  - [  -0.0001305000000000,  0.0002324600000000, -0.0001894200000000 ]  - [   0.0097235000000000, -0.0087098800000000,  0.0152779500000000 ]  - [   0.0097377100000000,  0.0088012900000000, -0.0157221100000000 ]  - [   0.0027148100000000,  0.0000019100000000, -0.0001329800000000 ]  - [   0.0012661600000000, -0.0008280600000000,  0.0001494600000000 ]  - [  -0.0027616500000000,  0.0000006000000000, -0.0001316000000000 ]  - [   0.0012710600000000,  0.0008419400000000, -0.0004078000000000 ]  - [  -0.0054338700000000,  0.0000727600000000, -0.0000792200000000 ]  - [   0.0002851500000000, -0.0017692800000000, -0.0007754700000000 ]  - 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