# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b509df33-f572-49a1-963e-6cf7e111eb94/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 K2LiGaAs2 / Cmce (64) / materials id 9703](https://mdr.nims.go.jp/datasets/96f46ca0-9989-4347-b68c-19c7d1b1be99)

## 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: "Cmce"  number: 64  Hall_symbol: "-C 2bc 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     6.196638360000000,    -7.655773245000000,     0.000000000000000 ] # a  - [     6.196638360000000,     7.655773245000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.196292969999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.120014940000000,  0.120014940000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.879985060000000,  0.879985060000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.379985060000000,  0.379985060000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.620014940000000,  0.620014940000000,  0.000000000000000 ]    mass: 6.941000  - symbol: K  # 5    coordinates: [  0.076813760000000,  0.423186240000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.671743530000000,  0.328256470000000,  0.781054450000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.328256470000000,  0.671743530000000,  0.218945550000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.576813760000000,  0.923186240000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.423186240000000,  0.076813760000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.923186240000000,  0.576813760000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.828256470000000,  0.171743530000000,  0.281054450000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.171743530000000,  0.828256470000000,  0.718945550000000 ]    mass: 39.098300  - symbol: Ga # 13    coordinates: [  0.868264350000000,  0.868264350000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 14    coordinates: [  0.368264350000000,  0.368264350000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 15    coordinates: [  0.631735650000000,  0.631735650000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 16    coordinates: [  0.131735650000000,  0.131735650000000,  0.000000000000000 ]    mass: 69.723000  - symbol: As # 17    coordinates: [  0.843183970000000,  0.656816030000000,  0.750000000000000 ]    mass: 74.921600  - symbol: As # 18    coordinates: [  0.092838780000000,  0.907161220000000,  0.212439340000000 ]    mass: 74.921600  - symbol: As # 19    coordinates: [  0.407161220000000,  0.592838780000000,  0.712439340000000 ]    mass: 74.921600  - symbol: As # 20    coordinates: [  0.592838780000000,  0.407161220000000,  0.287560660000000 ]    mass: 74.921600  - symbol: As # 21    coordinates: [  0.656816030000000,  0.843183970000000,  0.250000000000000 ]    mass: 74.921600  - symbol: As # 22    coordinates: [  0.156816030000000,  0.343183970000000,  0.250000000000000 ]    mass: 74.921600  - symbol: As # 23    coordinates: [  0.343183970000000,  0.156816030000000,  0.750000000000000 ]    mass: 74.921600  - symbol: As # 24    coordinates: [  0.907161220000000,  0.092838780000000,  0.787560660000000 ]    mass: 74.921600  reciprocal_lattice: # without 2pi  - [     0.080688910817768,    -0.065310189317134,     0.000000000000000 ] # a*  - [     0.080688910817768,     0.065310189317134,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.161386817060072 ] # c*unit_cell:  lattice:  - [    12.393276719999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.311546490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.196292970000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.120014940000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.879985060000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.379985060000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.620014940000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.620014940000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.379985060000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 7    coordinates: [  0.879985060000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 8    coordinates: [  0.120014940000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: K  # 9    coordinates: [  0.250000000000000,  0.173186240000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.500000000000000,  0.828256470000000,  0.781054450000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.500000000000000,  0.171743530000000,  0.218945550000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.750000000000000,  0.173186240000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.250000000000000,  0.826813760000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.750000000000000,  0.826813760000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.500000000000000,  0.671743530000000,  0.281054450000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.500000000000000,  0.328256470000000,  0.718945550000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.750000000000000,  0.673186240000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 18    coordinates: [  0.000000000000000,  0.328256470000000,  0.781054450000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 19    coordinates: [  0.000000000000000,  0.671743530000000,  0.218945550000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 20    coordinates: [  0.250000000000000,  0.673186240000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 21    coordinates: [  0.750000000000000,  0.326813760000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 22    coordinates: [  0.250000000000000,  0.326813760000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 23    coordinates: [  0.000000000000000,  0.171743530000000,  0.281054450000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 24    coordinates: [  0.000000000000000,  0.828256470000000,  0.718945550000000 ]    mass: 39.098300    reduced_to: 16  - symbol: Ga # 25    coordinates: [  0.868264350000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 26    coordinates: [  0.368264350000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 26  - symbol: Ga # 27    coordinates: [  0.631735650000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 27  - symbol: Ga # 28    coordinates: [  0.131735650000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 29    coordinates: [  0.368264350000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 30    coordinates: [  0.868264350000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 26  - symbol: Ga # 31    coordinates: [  0.131735650000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 27  - symbol: Ga # 32    coordinates: [  0.631735650000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 28  - symbol: As # 33    coordinates: [  0.750000000000000,  0.906816030000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 34    coordinates: [  0.500000000000000,  0.407161220000000,  0.212439340000000 ]    mass: 74.921600    reduced_to: 34  - symbol: As # 35    coordinates: [  0.500000000000000,  0.092838780000000,  0.712439340000000 ]    mass: 74.921600    reduced_to: 35  - symbol: As # 36    coordinates: [  0.500000000000000,  0.907161220000000,  0.287560660000000 ]    mass: 74.921600    reduced_to: 36  - symbol: As # 37    coordinates: [  0.750000000000000,  0.093183970000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 38    coordinates: [  0.250000000000000,  0.093183970000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 38  - symbol: As # 39    coordinates: [  0.250000000000000,  0.906816030000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 40    coordinates: [  0.500000000000000,  0.592838780000000,  0.787560660000000 ]    mass: 74.921600    reduced_to: 40  - symbol: As # 41    coordinates: [  0.250000000000000,  0.406816030000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 42    coordinates: [  0.000000000000000,  0.907161220000000,  0.212439340000000 ]    mass: 74.921600    reduced_to: 34  - symbol: As # 43    coordinates: [  0.000000000000000,  0.592838780000000,  0.712439340000000 ]    mass: 74.921600    reduced_to: 35  - symbol: As # 44    coordinates: [  0.000000000000000,  0.407161220000000,  0.287560660000000 ]    mass: 74.921600    reduced_to: 36  - symbol: As # 45    coordinates: [  0.250000000000000,  0.593183970000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 46    coordinates: [  0.750000000000000,  0.593183970000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 38  - symbol: As # 47    coordinates: [  0.750000000000000,  0.406816030000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 48    coordinates: [  0.000000000000000,  0.092838780000000,  0.787560660000000 ]    mass: 74.921600    reduced_to: 40supercell:  lattice:  - [    12.393276719999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.311546490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.588878909999998 ] # c  points:  - symbol: Li # 1    coordinates: [  0.120014940000000,  0.000000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.120014940000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.120014940000000,  0.000000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.879985060000000,  0.000000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.879985060000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 6    coordinates: [  0.879985060000000,  0.000000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 7    coordinates: [  0.379985060000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.379985060000000,  0.000000000000000,  0.333333333333333 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.379985060000000,  0.000000000000000,  0.666666666666667 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 10    coordinates: [  0.620014940000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.620014940000000,  0.000000000000000,  0.333333333333333 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 12    coordinates: [  0.620014940000000,  0.000000000000000,  0.666666666666667 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 13    coordinates: [  0.620014940000000,  0.500000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.620014940000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 15    coordinates: [  0.620014940000000,  0.500000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.379985060000000,  0.500000000000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 17    coordinates: [  0.379985060000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 18    coordinates: [  0.379985060000000,  0.500000000000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 19    coordinates: [  0.879985060000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 20    coordinates: [  0.879985060000000,  0.500000000000000,  0.333333333333333 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 21    coordinates: [  0.879985060000000,  0.500000000000000,  0.666666666666667 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 22    coordinates: [  0.120014940000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 23    coordinates: [  0.120014940000000,  0.500000000000000,  0.333333333333333 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 24    coordinates: [  0.120014940000000,  0.500000000000000,  0.666666666666667 ]    mass: 6.941000    reduced_to: 10  - symbol: K  # 25    coordinates: [  0.250000000000000,  0.173186240000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.250000000000000,  0.173186240000000,  0.583333333333333 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 27    coordinates: [  0.250000000000000,  0.173186240000000,  0.916666666666667 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 28    coordinates: [  0.500000000000000,  0.828256470000000,  0.260351483333333 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 29    coordinates: [  0.500000000000000,  0.828256470000000,  0.593684816666667 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 30    coordinates: [  0.500000000000000,  0.828256470000000,  0.927018150000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 31    coordinates: [  0.500000000000000,  0.171743530000000,  0.072981850000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.500000000000000,  0.171743530000000,  0.406315183333333 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 33    coordinates: [  0.500000000000000,  0.171743530000000,  0.739648516666667 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 34    coordinates: [  0.750000000000000,  0.173186240000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.750000000000000,  0.173186240000000,  0.583333333333333 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 36    coordinates: [  0.750000000000000,  0.173186240000000,  0.916666666666667 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 37    coordinates: [  0.250000000000000,  0.826813760000000,  0.083333333333333 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.250000000000000,  0.826813760000000,  0.416666666666667 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 39    coordinates: [  0.250000000000000,  0.826813760000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 40    coordinates: [  0.750000000000000,  0.826813760000000,  0.083333333333333 ]    mass: 39.098300    reduced_to: 40  - symbol: K  # 41    coordinates: [  0.750000000000000,  0.826813760000000,  0.416666666666667 ]    mass: 39.098300    reduced_to: 40  - symbol: K  # 42    coordinates: [  0.750000000000000,  0.826813760000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 40  - symbol: K  # 43    coordinates: [  0.500000000000000,  0.671743530000000,  0.093684816666667 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 44    coordinates: [  0.500000000000000,  0.671743530000000,  0.427018150000000 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 45    coordinates: [  0.500000000000000,  0.671743530000000,  0.760351483333333 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 46    coordinates: [  0.500000000000000,  0.328256470000000,  0.239648516666667 ]    mass: 39.098300    reduced_to: 46  - symbol: K  # 47    coordinates: [  0.500000000000000,  0.328256470000000,  0.572981850000000 ]    mass: 39.098300    reduced_to: 46  - symbol: K  # 48    coordinates: [  0.500000000000000,  0.328256470000000,  0.906315183333333 ]    mass: 39.098300    reduced_to: 46  - symbol: K  # 49    coordinates: [  0.750000000000000,  0.673186240000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 50    coordinates: [  0.750000000000000,  0.673186240000000,  0.583333333333333 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 51    coordinates: [  0.750000000000000,  0.673186240000000,  0.916666666666667 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 52    coordinates: [  0.000000000000000,  0.328256470000000,  0.260351483333333 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 53    coordinates: [  0.000000000000000,  0.328256470000000,  0.593684816666667 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 54    coordinates: [  0.000000000000000,  0.328256470000000,  0.927018150000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 55    coordinates: [  0.000000000000000,  0.671743530000000,  0.072981850000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 56    coordinates: [  0.000000000000000,  0.671743530000000,  0.406315183333333 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 57    coordinates: [  0.000000000000000,  0.671743530000000,  0.739648516666667 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 58    coordinates: [  0.250000000000000,  0.673186240000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 59    coordinates: [  0.250000000000000,  0.673186240000000,  0.583333333333333 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 60    coordinates: [  0.250000000000000,  0.673186240000000,  0.916666666666667 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 61    coordinates: [  0.750000000000000,  0.326813760000000,  0.083333333333333 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 62    coordinates: [  0.750000000000000,  0.326813760000000,  0.416666666666667 ]    mass: 39.098300    reduced_to: 37  - 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