# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a493eae9-88ac-4a8c-8a85-50f1f178d8c2/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 GeS2 / I-42d (122) / materials id 7582](https://mdr.nims.go.jp/datasets/cf3796cc-a9d7-4f8f-9190-615c4b6c7fd2)

## 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: "I-42d"  number: 122  Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -2.782693215000000,     2.782693215000000,     4.506508360000000 ] # a  - [     2.782693215000000,    -2.782693215000000,     4.506508360000000 ] # b  - [     2.782693215000000,     2.782693215000000,    -4.506508360000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.875000000000000,  0.863384950000000,  0.488384950000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.613384950000000,  0.125000000000000,  0.988384950000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.375000000000000,  0.386615050000000,  0.511615050000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.136615050000000,  0.625000000000000,  0.011615050000000 ]    mass: 32.065000  - symbol: Ge # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Ge # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.179682042312379,     0.110950642949656 ] # a*  - [     0.179682042312379,     0.000000000000000,     0.110950642949656 ] # b*  - [     0.179682042312379,     0.179682042312379,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.565386430000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.565386430000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.013016720000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.238384950000000,  0.250000000000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.750000000000000,  0.238384950000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.761615050000000,  0.750000000000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.250000000000000,  0.761615050000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.738384950000000,  0.750000000000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.250000000000000,  0.738384950000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 7    coordinates: [  0.261615050000000,  0.250000000000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 8    coordinates: [  0.750000000000000,  0.261615050000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 4  - symbol: Ge # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 10  - symbol: Ge # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 10supercell:  lattice:  - [    11.130772860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.130772860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.026033439999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.119192475000000,  0.125000000000000,  0.312500000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.619192475000000,  0.125000000000000,  0.312500000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.119192475000000,  0.625000000000000,  0.312500000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.619192475000000,  0.625000000000000,  0.312500000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.119192475000000,  0.125000000000000,  0.812500000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.619192475000000,  0.125000000000000,  0.812500000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.119192475000000,  0.625000000000000,  0.812500000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.619192475000000,  0.625000000000000,  0.812500000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.375000000000000,  0.119192475000000,  0.187500000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.875000000000000,  0.119192475000000,  0.187500000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.375000000000000,  0.619192475000000,  0.187500000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 12    coordinates: [  0.875000000000000,  0.619192475000000,  0.187500000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 13    coordinates: [  0.375000000000000,  0.119192475000000,  0.687500000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 14    coordinates: [  0.875000000000000,  0.119192475000000,  0.687500000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 15    coordinates: [  0.375000000000000,  0.619192475000000,  0.687500000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 16    coordinates: [  0.875000000000000,  0.619192475000000,  0.687500000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 17    coordinates: [  0.380807525000000,  0.375000000000000,  0.312500000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.880807525000000,  0.375000000000000,  0.312500000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.380807525000000,  0.875000000000000,  0.312500000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.880807525000000,  0.875000000000000,  0.312500000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.380807525000000,  0.375000000000000,  0.812500000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 22    coordinates: [  0.880807525000000,  0.375000000000000,  0.812500000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 23    coordinates: [  0.380807525000000,  0.875000000000000,  0.812500000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 24    coordinates: [  0.880807525000000,  0.875000000000000,  0.812500000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 25    coordinates: [  0.125000000000000,  0.380807525000000,  0.187500000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.625000000000000,  0.380807525000000,  0.187500000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.125000000000000,  0.880807525000000,  0.187500000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.625000000000000,  0.880807525000000,  0.187500000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.125000000000000,  0.380807525000000,  0.687500000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 30    coordinates: [  0.625000000000000,  0.380807525000000,  0.687500000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 31    coordinates: [  0.125000000000000,  0.880807525000000,  0.687500000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 32    coordinates: [  0.625000000000000,  0.880807525000000,  0.687500000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 33    coordinates: [  0.369192475000000,  0.375000000000000,  0.062500000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 34    coordinates: [  0.869192475000000,  0.375000000000000,  0.062500000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 35    coordinates: [  0.369192475000000,  0.875000000000000,  0.062500000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 36    coordinates: [  0.869192475000000,  0.875000000000000,  0.062500000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 37    coordinates: [  0.369192475000000,  0.375000000000000,  0.562500000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 38    coordinates: [  0.869192475000000,  0.375000000000000,  0.562500000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 39    coordinates: [  0.369192475000000,  0.875000000000000,  0.562500000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 40    coordinates: [  0.869192475000000,  0.875000000000000,  0.562500000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 41    coordinates: [  0.125000000000000,  0.369192475000000,  0.437500000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 42    coordinates: [  0.625000000000000,  0.369192475000000,  0.437500000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 43    coordinates: [  0.125000000000000,  0.869192475000000,  0.437500000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 44    coordinates: [  0.625000000000000,  0.869192475000000,  0.437500000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 45    coordinates: [  0.125000000000000,  0.369192475000000,  0.937500000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 46    coordinates: [  0.625000000000000,  0.369192475000000,  0.937500000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 47    coordinates: [  0.125000000000000,  0.869192475000000,  0.937500000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 48    coordinates: [  0.625000000000000,  0.869192475000000,  0.937500000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 49    coordinates: [  0.130807525000000,  0.125000000000000,  0.062500000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 50    coordinates: [  0.630807525000000,  0.125000000000000,  0.062500000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 51    coordinates: [  0.130807525000000,  0.625000000000000,  0.062500000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 52    coordinates: [  0.630807525000000,  0.625000000000000,  0.062500000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 53    coordinates: [  0.130807525000000,  0.125000000000000,  0.562500000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 54    coordinates: [  0.630807525000000,  0.125000000000000,  0.562500000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 55    coordinates: [  0.130807525000000,  0.625000000000000,  0.562500000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 56    coordinates: [  0.630807525000000,  0.625000000000000,  0.562500000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 57    coordinates: [  0.375000000000000,  0.130807525000000,  0.437500000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 58    coordinates: [  0.875000000000000,  0.130807525000000,  0.437500000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 59    coordinates: [  0.375000000000000,  0.630807525000000,  0.437500000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 60    coordinates: [  0.875000000000000,  0.630807525000000,  0.437500000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 61    coordinates: [  0.375000000000000,  0.130807525000000,  0.937500000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 62    coordinates: [  0.875000000000000,  0.130807525000000,  0.937500000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 63    coordinates: [  0.375000000000000,  0.630807525000000,  0.937500000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 64    coordinates: [  0.875000000000000,  0.630807525000000,  0.937500000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: Ge # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 73    coordinates: [  0.250000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 74    coordinates: [  0.750000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 75    coordinates: [  0.250000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 76    coordinates: [  0.750000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 77    coordinates: [  0.250000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 78    coordinates: [  0.750000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 79    coordinates: [  0.250000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 80    coordinates: [  0.750000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 81    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 82    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 83    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 84    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 85    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 86    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 87    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 88    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 89    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 90    coordinates: [  0.500000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 91    coordinates: [  0.000000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 92    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 93    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 94    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 95    coordinates: [  0.000000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 96    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 72.640000    reduced_to: 73born_effective_charge:- # 1 (S)  - [ -0.987289500000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.947849220000000, -0.704206710000000 ]  - [  0.000000000000000, -0.711828280000000, -1.550601700000000 ]- # 2 (S)  - [ -1.947849220000000, -0.000000000000000, -0.704206710000000 ]  - [  0.000000000000000, -0.987289500000000,  0.000000000000000 ]  - [ -0.711828280000000, -0.000000000000000, -1.550601700000000 ]- # 3 (S)  - [ -0.987289500000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.947849220000000,  0.704206710000000 ]  - [ -0.000000000000000,  0.711828280000000, -1.550601700000000 ]- # 4 (S)  - [ -1.947849220000000,  0.000000000000000,  0.704206710000000 ]  - [  0.000000000000000, -0.987289500000000, -0.000000000000000 ]  - [  0.711828280000000, -0.000000000000000, -1.550601700000000 ]- # 5 (Ge)  - [  2.935138720000000, -1.146223120000000,  0.000000000000000 ]  - [  1.146223120000000,  2.935138720000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.101203400000000 ]- # 6 (Ge)  - [  2.935138720000000,  1.146223120000000, -0.000000000000000 ]  - [ -1.146223120000000,  2.935138720000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.101203400000000 ]dielectric_constant:  - [  6.060027500000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.060027500000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.375333110000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1146118800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004346200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003204600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004252400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001580200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003769400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001733500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003690200000000,  0.0000000000000000,  0.0000000000000000 ]  - 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