# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7bfbdbbf-5936-4b7f-8b61-88416589d07b/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 K2LiInAs2 / Cmce (64) / materials id 505431](https://mdr.nims.go.jp/datasets/9cc8dd45-0219-4759-b01b-af2f0febe635)

## 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:  - [     6.404424780000000,    -7.793857555000000,     0.000000000000000 ] # a  - [     6.404424780000000,     7.793857555000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.357797140000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.573910240000000,  0.926089760000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.926089760000000,  0.573910240000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.426089760000000,  0.073910240000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.073910240000000,  0.426089760000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.673209410000000,  0.326790590000000,  0.773352690000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.826790590000000,  0.173209410000000,  0.273352690000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.326790590000000,  0.673209410000000,  0.226647310000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.173209410000000,  0.826790590000000,  0.726647310000000 ]    mass: 39.098300  - symbol: As # 9    coordinates: [  0.350874520000000,  0.149125480000000,  0.750000000000000 ]    mass: 74.921600  - symbol: As # 10    coordinates: [  0.149125480000000,  0.350874520000000,  0.250000000000000 ]    mass: 74.921600  - symbol: As # 11    coordinates: [  0.649125480000000,  0.850874520000000,  0.250000000000000 ]    mass: 74.921600  - symbol: As # 12    coordinates: [  0.850874520000000,  0.649125480000000,  0.750000000000000 ]    mass: 74.921600  - symbol: As # 13    coordinates: [  0.902157820000000,  0.097842180000000,  0.768465640000000 ]    mass: 74.921600  - symbol: As # 14    coordinates: [  0.597842180000000,  0.402157820000000,  0.268465640000000 ]    mass: 74.921600  - symbol: As # 15    coordinates: [  0.097842180000000,  0.902157820000000,  0.231534360000000 ]    mass: 74.921600  - symbol: As # 16    coordinates: [  0.402157820000000,  0.597842180000000,  0.731534360000000 ]    mass: 74.921600  - symbol: In # 17    coordinates: [  0.868200720000000,  0.868200720000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 18    coordinates: [  0.631799280000000,  0.631799280000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 19    coordinates: [  0.131799280000000,  0.131799280000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 20    coordinates: [  0.368200720000000,  0.368200720000000,  0.500000000000000 ]    mass: 114.818000  - symbol: Li # 21    coordinates: [  0.619792070000000,  0.619792070000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 22    coordinates: [  0.880207930000000,  0.880207930000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 23    coordinates: [  0.380207930000000,  0.380207930000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 24    coordinates: [  0.119792070000000,  0.119792070000000,  0.500000000000000 ]    mass: 6.941000  reciprocal_lattice: # without 2pi  - [     0.078071023889830,    -0.064153084204013,     0.000000000000000 ] # a*  - [     0.078071023889830,     0.064153084204013,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.157287182648297 ] # c*unit_cell:  lattice:  - [    12.808849560000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.587715110000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.357797140000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.750000000000000,  0.176089760000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.750000000000000,  0.823910240000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.250000000000000,  0.823910240000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.250000000000000,  0.176089760000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.826790590000000,  0.773352690000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.673209410000000,  0.273352690000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.173209410000000,  0.226647310000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.326790590000000,  0.726647310000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.250000000000000,  0.676089760000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.250000000000000,  0.323910240000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 11    coordinates: [  0.750000000000000,  0.323910240000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 12    coordinates: [  0.750000000000000,  0.676089760000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 13    coordinates: [  0.000000000000000,  0.326790590000000,  0.773352690000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 14    coordinates: [  0.000000000000000,  0.173209410000000,  0.273352690000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 15    coordinates: [  0.000000000000000,  0.673209410000000,  0.226647310000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 16    coordinates: [  0.000000000000000,  0.826790590000000,  0.726647310000000 ]    mass: 39.098300    reduced_to: 8  - symbol: As # 17    coordinates: [  0.250000000000000,  0.899125480000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 18    coordinates: [  0.250000000000000,  0.100874520000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 18  - symbol: As # 19    coordinates: [  0.750000000000000,  0.100874520000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 20    coordinates: [  0.750000000000000,  0.899125480000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 20  - symbol: As # 21    coordinates: [  0.500000000000000,  0.597842180000000,  0.768465640000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 22    coordinates: [  0.500000000000000,  0.902157820000000,  0.268465640000000 ]    mass: 74.921600    reduced_to: 22  - symbol: As # 23    coordinates: [  0.500000000000000,  0.402157820000000,  0.231534360000000 ]    mass: 74.921600    reduced_to: 23  - symbol: As # 24    coordinates: [  0.500000000000000,  0.097842180000000,  0.731534360000000 ]    mass: 74.921600    reduced_to: 24  - symbol: As # 25    coordinates: [  0.750000000000000,  0.399125480000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 26    coordinates: [  0.750000000000000,  0.600874520000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 18  - symbol: As # 27    coordinates: [  0.250000000000000,  0.600874520000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 28    coordinates: [  0.250000000000000,  0.399125480000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 20  - symbol: As # 29    coordinates: [  0.000000000000000,  0.097842180000000,  0.768465640000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 30    coordinates: [  0.000000000000000,  0.402157820000000,  0.268465640000000 ]    mass: 74.921600    reduced_to: 22  - symbol: As # 31    coordinates: [  0.000000000000000,  0.902157820000000,  0.231534360000000 ]    mass: 74.921600    reduced_to: 23  - symbol: As # 32    coordinates: [  0.000000000000000,  0.597842180000000,  0.731534360000000 ]    mass: 74.921600    reduced_to: 24  - symbol: In # 33    coordinates: [  0.868200720000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 34    coordinates: [  0.631799280000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 34  - symbol: In # 35    coordinates: [  0.131799280000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 35  - symbol: In # 36    coordinates: [  0.368200720000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 36  - symbol: In # 37    coordinates: [  0.368200720000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 38    coordinates: [  0.131799280000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 34  - symbol: In # 39    coordinates: [  0.631799280000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 35  - symbol: In # 40    coordinates: [  0.868200720000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 36  - symbol: Li # 41    coordinates: [  0.619792070000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 42    coordinates: [  0.880207930000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 42  - symbol: Li # 43    coordinates: [  0.380207930000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 43  - symbol: Li # 44    coordinates: [  0.119792070000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 44  - symbol: Li # 45    coordinates: [  0.119792070000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 46    coordinates: [  0.380207930000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 42  - symbol: Li # 47    coordinates: [  0.880207930000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 43  - symbol: Li # 48    coordinates: [  0.619792070000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 44supercell:  lattice:  - [    12.808849560000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.587715110000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.073391420000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.750000000000000,  0.176089760000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.750000000000000,  0.176089760000000,  0.583333333333333 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.750000000000000,  0.176089760000000,  0.916666666666667 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.750000000000000,  0.823910240000000,  0.083333333333333 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.750000000000000,  0.823910240000000,  0.416666666666667 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 6    coordinates: [  0.750000000000000,  0.823910240000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 7    coordinates: [  0.250000000000000,  0.823910240000000,  0.083333333333333 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.250000000000000,  0.823910240000000,  0.416666666666667 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.250000000000000,  0.823910240000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 10    coordinates: [  0.250000000000000,  0.176089760000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.250000000000000,  0.176089760000000,  0.583333333333333 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 12    coordinates: [  0.250000000000000,  0.176089760000000,  0.916666666666667 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 13    coordinates: [  0.500000000000000,  0.826790590000000,  0.257784230000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.826790590000000,  0.591117563333333 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.500000000000000,  0.826790590000000,  0.924450896666667 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 16    coordinates: [  0.500000000000000,  0.673209410000000,  0.091117563333333 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.500000000000000,  0.673209410000000,  0.424450896666667 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 18    coordinates: [  0.500000000000000,  0.673209410000000,  0.757784230000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 19    coordinates: [  0.500000000000000,  0.173209410000000,  0.075549103333333 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.500000000000000,  0.173209410000000,  0.408882436666667 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 21    coordinates: [  0.500000000000000,  0.173209410000000,  0.742215770000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 22    coordinates: [  0.500000000000000,  0.326790590000000,  0.242215770000000 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 23    coordinates: [  0.500000000000000,  0.326790590000000,  0.575549103333333 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 24    coordinates: [  0.500000000000000,  0.326790590000000,  0.908882436666667 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 25    coordinates: [  0.250000000000000,  0.676089760000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 26    coordinates: [  0.250000000000000,  0.676089760000000,  0.583333333333333 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 27    coordinates: [  0.250000000000000,  0.676089760000000,  0.916666666666667 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 28    coordinates: [  0.250000000000000,  0.323910240000000,  0.083333333333333 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 29    coordinates: [  0.250000000000000,  0.323910240000000,  0.416666666666667 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 30    coordinates: [  0.250000000000000,  0.323910240000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 31    coordinates: [  0.750000000000000,  0.323910240000000,  0.083333333333333 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 32    coordinates: [  0.750000000000000,  0.323910240000000,  0.416666666666667 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 33    coordinates: [  0.750000000000000,  0.323910240000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 34    coordinates: [  0.750000000000000,  0.676089760000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 35    coordinates: [  0.750000000000000,  0.676089760000000,  0.583333333333333 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 36    coordinates: [  0.750000000000000,  0.676089760000000,  0.916666666666667 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 37    coordinates: [  0.000000000000000,  0.326790590000000,  0.257784230000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 38    coordinates: [  0.000000000000000,  0.326790590000000,  0.591117563333333 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 39    coordinates: [  0.000000000000000,  0.326790590000000,  0.924450896666667 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 40    coordinates: [  0.000000000000000,  0.173209410000000,  0.091117563333333 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 41    coordinates: [  0.000000000000000,  0.173209410000000,  0.424450896666667 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 42    coordinates: [  0.000000000000000,  0.173209410000000,  0.757784230000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 43    coordinates: [  0.000000000000000,  0.673209410000000,  0.075549103333333 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 44    coordinates: [  0.000000000000000,  0.673209410000000,  0.408882436666667 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 45    coordinates: [  0.000000000000000,  0.673209410000000,  0.742215770000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 46    coordinates: [  0.000000000000000,  0.826790590000000,  0.242215770000000 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 47    coordinates: [  0.000000000000000,  0.826790590000000,  0.575549103333333 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 48    coordinates: [  0.000000000000000,  0.826790590000000,  0.908882436666667 ]    mass: 39.098300    reduced_to: 22  - symbol: As # 49    coordinates: [  0.250000000000000,  0.899125480000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 49  - symbol: As # 50    coordinates: [  0.250000000000000,  0.899125480000000,  0.583333333333333 ]    mass: 74.921600    reduced_to: 49  - symbol: As # 51    coordinates: [  0.250000000000000,  0.899125480000000,  0.916666666666667 ]    mass: 74.921600    reduced_to: 49  - symbol: As # 52    coordinates: [  0.250000000000000,  0.100874520000000,  0.083333333333333 ]    mass: 74.921600    reduced_to: 52  - symbol: As # 53    coordinates: [  0.250000000000000,  0.100874520000000,  0.416666666666667 ]    mass: 74.921600    reduced_to: 52  - symbol: As # 54    coordinates: [  0.250000000000000,  0.100874520000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 52  - symbol: As # 55    coordinates: [  0.750000000000000,  0.100874520000000,  0.083333333333333 ]    mass: 74.921600    reduced_to: 55  - symbol: As # 56    coordinates: [  0.750000000000000,  0.100874520000000,  0.416666666666667 ]    mass: 74.921600    reduced_to: 55  - symbol: As # 57    coordinates: [  0.750000000000000,  0.100874520000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 55  - symbol: As # 58    coordinates: [  0.750000000000000,  0.899125480000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 58  - symbol: As # 59    coordinates: [  0.750000000000000,  0.899125480000000,  0.583333333333333 ]    mass: 74.921600    reduced_to: 58  - symbol: As # 60    coordinates: [  0.750000000000000,  0.899125480000000,  0.916666666666667 ]    mass: 74.921600    reduced_to: 58  - symbol: As # 61    coordinates: [  0.500000000000000,  0.597842180000000,  0.256155213333333 ]    mass: 74.921600    reduced_to: 61  - symbol: As # 62    coordinates: [  0.500000000000000,  0.597842180000000,  0.589488546666667 ]    mass: 74.921600    reduced_to: 61  - 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