# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a3641a5e-a120-43f7-be9d-1caddc7de12e/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 K2Ag2GeS4 / Fddd (70) / materials id 558500](https://mdr.nims.go.jp/datasets/afd13476-75b8-4745-8a22-f46d9dfd067d)

## 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: "Fddd"  number: 70  Hall_symbol: "F 2 2 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     6.593425335000000,    10.383352210000000 ] # a  - [     3.140273445000000,     0.000000000000000,    10.383352210000000 ] # b  - [     3.140273445000000,     6.593425335000000,     0.000000000000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.312485390000000,  0.312485390000000,  0.687514610000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.687514610000000,  0.687514610000000,  0.312485390000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.562485390000000,  0.562485390000000,  0.937514610000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.937514610000000,  0.937514610000000,  0.562485390000000 ]    mass: 39.098300  - symbol: Ag # 5    coordinates: [  0.175135850000000,  0.175135850000000,  0.324864150000000 ]    mass: 107.868200  - symbol: Ag # 6    coordinates: [  0.925135850000000,  0.925135850000000,  0.074864150000000 ]    mass: 107.868200  - symbol: Ag # 7    coordinates: [  0.074864150000000,  0.074864150000000,  0.925135850000000 ]    mass: 107.868200  - symbol: Ag # 8    coordinates: [  0.324864150000000,  0.324864150000000,  0.175135850000000 ]    mass: 107.868200  - symbol: Ge # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: Ge # 10    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 72.640000  - symbol: S  # 11    coordinates: [  0.902544590000000,  0.721253890000000,  0.389502670000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.986698850000000,  0.389502670000000,  0.721253890000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.528746110000000,  0.347455410000000,  0.263301150000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.389502670000000,  0.986698850000000,  0.902544590000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.263301150000000,  0.860497330000000,  0.528746110000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.721253890000000,  0.902544590000000,  0.986698850000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.860497330000000,  0.263301150000000,  0.347455410000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.347455410000000,  0.528746110000000,  0.860497330000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [    -0.159221803055434,     0.075833117779592,     0.048154005555013 ] # a*  - [     0.159221803055434,    -0.075833117779592,     0.048154005555013 ] # b*  - [     0.159221803055434,     0.075833117779592,    -0.048154005555013 ] # c*unit_cell:  lattice:  - [     6.280546890000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.186850670000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.766704420000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.812485390000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.687514610000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.562485390000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.437514610000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.312485390000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.187514610000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.062485390000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.937514610000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.312485390000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.187514610000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 11    coordinates: [  0.750000000000000,  0.250000000000000,  0.062485390000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 12    coordinates: [  0.250000000000000,  0.250000000000000,  0.937514610000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.812485390000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.687514610000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 15    coordinates: [  0.750000000000000,  0.750000000000000,  0.562485390000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 16    coordinates: [  0.250000000000000,  0.750000000000000,  0.437514610000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Ag # 17    coordinates: [  0.750000000000000,  0.250000000000000,  0.675135850000000 ]    mass: 107.868200    reduced_to: 17  - symbol: Ag # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.425135850000000 ]    mass: 107.868200    reduced_to: 18  - symbol: Ag # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.574864150000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 20    coordinates: [  0.750000000000000,  0.250000000000000,  0.824864150000000 ]    mass: 107.868200    reduced_to: 20  - symbol: Ag # 21    coordinates: [  0.750000000000000,  0.750000000000000,  0.175135850000000 ]    mass: 107.868200    reduced_to: 17  - symbol: Ag # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.925135850000000 ]    mass: 107.868200    reduced_to: 18  - symbol: Ag # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.074864150000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.324864150000000 ]    mass: 107.868200    reduced_to: 20  - symbol: Ag # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.175135850000000 ]    mass: 107.868200    reduced_to: 17  - symbol: Ag # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.925135850000000 ]    mass: 107.868200    reduced_to: 18  - symbol: Ag # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.074864150000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 28    coordinates: [  0.250000000000000,  0.250000000000000,  0.324864150000000 ]    mass: 107.868200    reduced_to: 20  - symbol: Ag # 29    coordinates: [  0.250000000000000,  0.750000000000000,  0.675135850000000 ]    mass: 107.868200    reduced_to: 17  - symbol: Ag # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.425135850000000 ]    mass: 107.868200    reduced_to: 18  - symbol: Ag # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.574864150000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 32    coordinates: [  0.250000000000000,  0.750000000000000,  0.824864150000000 ]    mass: 107.868200    reduced_to: 20  - symbol: Ge # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 36    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 34  - symbol: S  # 41    coordinates: [  0.055378280000000,  0.146023630000000,  0.811899240000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.055378280000000,  0.353976370000000,  0.688100760000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.305378280000000,  0.396023630000000,  0.438100760000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.444621720000000,  0.146023630000000,  0.688100760000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.694621720000000,  0.396023630000000,  0.561899240000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.444621720000000,  0.353976370000000,  0.811899240000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.305378280000000,  0.603976370000000,  0.561899240000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.694621720000000,  0.603976370000000,  0.438100760000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.055378280000000,  0.646023630000000,  0.311899240000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 50    coordinates: [  0.055378280000000,  0.853976370000000,  0.188100760000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 51    coordinates: [  0.305378280000000,  0.896023630000000,  0.938100760000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 52    coordinates: [  0.444621720000000,  0.646023630000000,  0.188100760000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 53    coordinates: [  0.694621720000000,  0.896023630000000,  0.061899240000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 54    coordinates: [  0.444621720000000,  0.853976370000000,  0.311899240000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 55    coordinates: [  0.305378280000000,  0.103976370000000,  0.061899240000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 56    coordinates: [  0.694621720000000,  0.103976370000000,  0.938100760000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 57    coordinates: [  0.555378280000000,  0.146023630000000,  0.311899240000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 58    coordinates: [  0.555378280000000,  0.353976370000000,  0.188100760000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 59    coordinates: [  0.805378280000000,  0.396023630000000,  0.938100760000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 60    coordinates: [  0.944621720000000,  0.146023630000000,  0.188100760000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 61    coordinates: [  0.194621720000000,  0.396023630000000,  0.061899240000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 62    coordinates: [  0.944621720000000,  0.353976370000000,  0.311899240000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 63    coordinates: [  0.805378280000000,  0.603976370000000,  0.061899240000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 64    coordinates: [  0.194621720000000,  0.603976370000000,  0.938100760000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 65    coordinates: [  0.555378280000000,  0.646023630000000,  0.811899240000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 66    coordinates: [  0.555378280000000,  0.853976370000000,  0.688100760000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 67    coordinates: [  0.805378280000000,  0.896023630000000,  0.438100760000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 68    coordinates: [  0.944621720000000,  0.646023630000000,  0.688100760000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 69    coordinates: [  0.194621720000000,  0.896023630000000,  0.561899240000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 70    coordinates: [  0.944621720000000,  0.853976370000000,  0.811899240000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 71    coordinates: [  0.805378280000000,  0.103976370000000,  0.561899240000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 72    coordinates: [  0.194621720000000,  0.103976370000000,  0.438100760000000 ]    mass: 32.065000    reduced_to: 48supercell:  lattice:  - [    12.561093780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.186850670000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.766704420000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.812485390000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.812485390000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.250000000000000,  0.500000000000000,  0.687514610000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.687514610000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.125000000000000,  0.250000000000000,  0.562485390000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.625000000000000,  0.250000000000000,  0.562485390000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.375000000000000,  0.250000000000000,  0.437514610000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.875000000000000,  0.250000000000000,  0.437514610000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.312485390000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.312485390000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 11    coordinates: [  0.250000000000000,  0.000000000000000,  0.187514610000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 12    coordinates: [  0.750000000000000,  0.000000000000000,  0.187514610000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 13    coordinates: [  0.125000000000000,  0.750000000000000,  0.062485390000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 14    coordinates: [  0.625000000000000,  0.750000000000000,  0.062485390000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 15    coordinates: [  0.375000000000000,  0.750000000000000,  0.937514610000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 16    coordinates: [  0.875000000000000,  0.750000000000000,  0.937514610000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 17    coordinates: [  0.250000000000000,  0.500000000000000,  0.312485390000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 18    coordinates: [  0.750000000000000,  0.500000000000000,  0.312485390000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.187514610000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.187514610000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 21    coordinates: [  0.375000000000000,  0.250000000000000,  0.062485390000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 22    coordinates: [  0.875000000000000,  0.250000000000000,  0.062485390000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 23    coordinates: [  0.125000000000000,  0.250000000000000,  0.937514610000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 24    coordinates: [  0.625000000000000,  0.250000000000000,  0.937514610000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.812485390000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 26    coordinates: [  0.750000000000000,  0.000000000000000,  0.812485390000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.687514610000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.687514610000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 29    coordinates: [  0.375000000000000,  0.750000000000000,  0.562485390000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 30    coordinates: [  0.875000000000000,  0.750000000000000,  0.562485390000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 31    coordinates: [  0.125000000000000,  0.750000000000000,  0.437514610000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 32    coordinates: [  0.625000000000000,  0.750000000000000,  0.437514610000000 ]    mass: 39.098300    reduced_to: 7  - symbol: Ag # 33    coordinates: [  0.375000000000000,  0.250000000000000,  0.675135850000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 34    coordinates: [  0.875000000000000,  0.250000000000000,  0.675135850000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.425135850000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.425135850000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.574864150000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.574864150000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 39    coordinates: [  0.375000000000000,  0.250000000000000,  0.824864150000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 40    coordinates: [  0.875000000000000,  0.250000000000000,  0.824864150000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 41    coordinates: [  0.375000000000000,  0.750000000000000,  0.175135850000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 42    coordinates: [  0.875000000000000,  0.750000000000000,  0.175135850000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.925135850000000 ]    mass: 107.868200    reduced_to: 35  - 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