# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ef90e36-a714-42ca-a0d7-ef7d2709417f/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 K2AgAs / Cmcm (63) / materials id 7642](https://mdr.nims.go.jp/datasets/88d246a1-7663-4af2-895d-b1e823e9e080)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.974327290000000,    -3.898113475000000,     0.000000000000000 ] # a  - [     4.974327290000000,     3.898113475000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.993837680000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.971753510000000,  0.684199190000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.028246490000000,  0.315800810000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.315800810000000,  0.028246490000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.684199190000000,  0.971753510000000,  0.750000000000000 ]    mass: 39.098300  - symbol: As # 5    coordinates: [  0.240451800000000,  0.759548200000000,  0.750000000000000 ]    mass: 74.921600  - symbol: As # 6    coordinates: [  0.759548200000000,  0.240451800000000,  0.250000000000000 ]    mass: 74.921600  - symbol: Ag # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [     0.100516104158478,    -0.128267174161727,     0.000000000000000 ] # a*  - [     0.100516104158478,     0.128267174161727,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.166838018209395 ] # c*unit_cell:  lattice:  - [     9.948654579999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.796226950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.993837680000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.827976350000000,  0.856222840000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.172023650000000,  0.143777160000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.172023650000000,  0.856222840000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.827976350000000,  0.143777160000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.327976350000000,  0.356222840000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.672023650000000,  0.643777160000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.672023650000000,  0.356222840000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.327976350000000,  0.643777160000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: As # 9    coordinates: [  0.500000000000000,  0.259548200000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 10    coordinates: [  0.500000000000000,  0.740451800000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 10  - symbol: As # 11    coordinates: [  0.000000000000000,  0.759548200000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 12    coordinates: [  0.000000000000000,  0.240451800000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 10  - symbol: Ag # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 14  - symbol: Ag # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 14supercell:  lattice:  - [    19.897309159999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.592453900000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.987675360000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.413988175000000,  0.428111420000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.913988175000000,  0.428111420000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.413988175000000,  0.928111420000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.913988175000000,  0.928111420000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.413988175000000,  0.428111420000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.913988175000000,  0.428111420000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.413988175000000,  0.928111420000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.913988175000000,  0.928111420000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 9    coordinates: [  0.086011825000000,  0.071888580000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.586011825000000,  0.071888580000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.086011825000000,  0.571888580000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.586011825000000,  0.571888580000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.086011825000000,  0.071888580000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 14    coordinates: [  0.586011825000000,  0.071888580000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 15    coordinates: [  0.086011825000000,  0.571888580000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 16    coordinates: [  0.586011825000000,  0.571888580000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 17    coordinates: [  0.086011825000000,  0.428111420000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.586011825000000,  0.428111420000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 19    coordinates: [  0.086011825000000,  0.928111420000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 20    coordinates: [  0.586011825000000,  0.928111420000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 21    coordinates: [  0.086011825000000,  0.428111420000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 22    coordinates: [  0.586011825000000,  0.428111420000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 23    coordinates: [  0.086011825000000,  0.928111420000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 24    coordinates: [  0.586011825000000,  0.928111420000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 25    coordinates: [  0.413988175000000,  0.071888580000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.913988175000000,  0.071888580000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 27    coordinates: [  0.413988175000000,  0.571888580000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 28    coordinates: [  0.913988175000000,  0.571888580000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 29    coordinates: [  0.413988175000000,  0.071888580000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 30    coordinates: [  0.913988175000000,  0.071888580000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 31    coordinates: [  0.413988175000000,  0.571888580000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 32    coordinates: [  0.913988175000000,  0.571888580000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 33    coordinates: [  0.163988175000000,  0.178111420000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 34    coordinates: [  0.663988175000000,  0.178111420000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 35    coordinates: [  0.163988175000000,  0.678111420000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 36    coordinates: [  0.663988175000000,  0.678111420000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 37    coordinates: [  0.163988175000000,  0.178111420000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 38    coordinates: [  0.663988175000000,  0.178111420000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 39    coordinates: [  0.163988175000000,  0.678111420000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 40    coordinates: [  0.663988175000000,  0.678111420000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 41    coordinates: [  0.336011825000000,  0.321888580000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 42    coordinates: [  0.836011825000000,  0.321888580000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 43    coordinates: [  0.336011825000000,  0.821888580000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 44    coordinates: [  0.836011825000000,  0.821888580000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 45    coordinates: [  0.336011825000000,  0.321888580000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 46    coordinates: [  0.836011825000000,  0.321888580000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 47    coordinates: [  0.336011825000000,  0.821888580000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 48    coordinates: [  0.836011825000000,  0.821888580000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 49    coordinates: [  0.336011825000000,  0.178111420000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 50    coordinates: [  0.836011825000000,  0.178111420000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 51    coordinates: [  0.336011825000000,  0.678111420000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 52    coordinates: [  0.836011825000000,  0.678111420000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 53    coordinates: [  0.336011825000000,  0.178111420000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 54    coordinates: [  0.836011825000000,  0.178111420000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 55    coordinates: [  0.336011825000000,  0.678111420000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 56    coordinates: [  0.836011825000000,  0.678111420000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 57    coordinates: [  0.163988175000000,  0.321888580000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 58    coordinates: [  0.663988175000000,  0.321888580000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 59    coordinates: [  0.163988175000000,  0.821888580000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 60    coordinates: [  0.663988175000000,  0.821888580000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 61    coordinates: [  0.163988175000000,  0.321888580000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 62    coordinates: [  0.663988175000000,  0.321888580000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 63    coordinates: [  0.163988175000000,  0.821888580000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 64    coordinates: [  0.663988175000000,  0.821888580000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: As # 65    coordinates: [  0.250000000000000,  0.129774100000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 66    coordinates: [  0.750000000000000,  0.129774100000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 67    coordinates: [  0.250000000000000,  0.629774100000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 68    coordinates: [  0.750000000000000,  0.629774100000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 69    coordinates: [  0.250000000000000,  0.129774100000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 70    coordinates: [  0.750000000000000,  0.129774100000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 71    coordinates: [  0.250000000000000,  0.629774100000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 72    coordinates: [  0.750000000000000,  0.629774100000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 73    coordinates: [  0.250000000000000,  0.370225900000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 74    coordinates: [  0.750000000000000,  0.370225900000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 75    coordinates: [  0.250000000000000,  0.870225900000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 76    coordinates: [  0.750000000000000,  0.870225900000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 77    coordinates: [  0.250000000000000,  0.370225900000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 78    coordinates: [  0.750000000000000,  0.370225900000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 79    coordinates: [  0.250000000000000,  0.870225900000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 80    coordinates: [  0.750000000000000,  0.870225900000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 81    coordinates: [  0.000000000000000,  0.379774100000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 82    coordinates: [  0.500000000000000,  0.379774100000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 83    coordinates: [  0.000000000000000,  0.879774100000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 84    coordinates: [  0.500000000000000,  0.879774100000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 85    coordinates: [  0.000000000000000,  0.379774100000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 86    coordinates: [  0.500000000000000,  0.379774100000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 87    coordinates: [  0.000000000000000,  0.879774100000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 88    coordinates: [  0.500000000000000,  0.879774100000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 65  - symbol: As # 89    coordinates: [  0.000000000000000,  0.120225900000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 90    coordinates: [  0.500000000000000,  0.120225900000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 91    coordinates: [  0.000000000000000,  0.620225900000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 92    coordinates: [  0.500000000000000,  0.620225900000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 93    coordinates: [  0.000000000000000,  0.120225900000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 94    coordinates: [  0.500000000000000,  0.120225900000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 95    coordinates: [  0.000000000000000,  0.620225900000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 96    coordinates: [  0.500000000000000,  0.620225900000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: Ag # 97    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 98    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 99    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 100    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 101    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 102    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 103    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 104    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 97  - symbol: Ag # 105    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 105  - symbol: Ag # 106    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 105  - symbol: Ag # 107    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 105  - 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[  0.000000000000000,  0.000000000000000,  1.102539420000000 ]- # 3 (K)  - [  1.159620990000000,  0.079720010000000,  0.000000000000000 ]  - [  0.237618780000000,  1.143105090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.102539420000000 ]- # 4 (K)  - [  1.159620990000000,  0.079720010000000,  0.000000000000000 ]  - [  0.237618780000000,  1.143105090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.102539420000000 ]- # 5 (As)  - [ -1.575645820000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.812604780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.814649890000000 ]- # 6 (As)  - [ -1.575645820000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.812604780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.814649890000000 ]- # 7 (Ag)  - [ -0.743596150000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.526394590000000,  0.712388810000000 ]  - 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