# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/05deebe2-6cb7-48d5-92f6-e90cc8d560c4/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 K3H3Pd / P4_2/mnm (136) / materials id 707337](https://mdr.nims.go.jp/datasets/c27d49d2-009f-41e1-8ef1-d4aa837816b0)

## 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: "P4_2/mnm"  number: 136  Hall_symbol: "-P 4n 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    10.621950630000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.621950630000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.116718000000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.207057370000000,  0.792942630000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.792942630000000,  0.207057370000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.292942630000000,  0.292942630000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.707057370000000,  0.707057370000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.792993160000000,  0.792993160000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.207006840000000,  0.207006840000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.707006840000000,  0.292993160000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.292993160000000,  0.707006840000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.249174550000000,  0.504072350000000,  0.288809620000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.750825450000000,  0.495927650000000,  0.288809620000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.250825450000000,  0.004072350000000,  0.788809620000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.749174550000000,  0.995927650000000,  0.788809620000000 ]    mass: 39.098300  - symbol: K  # 13    coordinates: [  0.750825450000000,  0.495927650000000,  0.711190380000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.249174550000000,  0.504072350000000,  0.711190380000000 ]    mass: 39.098300  - symbol: K  # 15    coordinates: [  0.749174550000000,  0.995927650000000,  0.211190380000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.250825450000000,  0.004072350000000,  0.211190380000000 ]    mass: 39.098300  - symbol: K  # 17    coordinates: [  0.504072350000000,  0.249174550000000,  0.288809620000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.495927650000000,  0.750825450000000,  0.288809620000000 ]    mass: 39.098300  - symbol: K  # 19    coordinates: [  0.004072350000000,  0.250825450000000,  0.788809620000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.995927650000000,  0.749174550000000,  0.788809620000000 ]    mass: 39.098300  - symbol: K  # 21    coordinates: [  0.495927650000000,  0.750825450000000,  0.711190380000000 ]    mass: 39.098300  - symbol: K  # 22    coordinates: [  0.504072350000000,  0.249174550000000,  0.711190380000000 ]    mass: 39.098300  - symbol: K  # 23    coordinates: [  0.995927650000000,  0.749174550000000,  0.211190380000000 ]    mass: 39.098300  - symbol: K  # 24    coordinates: [  0.004072350000000,  0.250825450000000,  0.211190380000000 ]    mass: 39.098300  - symbol: H  # 25    coordinates: [  0.244902550000000,  0.755097450000000,  0.245339920000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.755097450000000,  0.244902550000000,  0.245339920000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.255097450000000,  0.255097450000000,  0.745339920000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.744902550000000,  0.744902550000000,  0.745339920000000 ]    mass: 1.007940  - symbol: H  # 29    coordinates: [  0.755097450000000,  0.244902550000000,  0.754660080000000 ]    mass: 1.007940  - symbol: H  # 30    coordinates: [  0.244902550000000,  0.755097450000000,  0.754660080000000 ]    mass: 1.007940  - symbol: H  # 31    coordinates: [  0.744902550000000,  0.744902550000000,  0.254660080000000 ]    mass: 1.007940  - symbol: H  # 32    coordinates: [  0.255097450000000,  0.255097450000000,  0.254660080000000 ]    mass: 1.007940  - symbol: H  # 33    coordinates: [  0.388680310000000,  0.611319690000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 34    coordinates: [  0.611319690000000,  0.388680310000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 35    coordinates: [  0.111319690000000,  0.111319690000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 36    coordinates: [  0.888680310000000,  0.888680310000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.165878430000000 ]    mass: 1.007940  - symbol: H  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.665878430000000 ]    mass: 1.007940  - symbol: H  # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.834121570000000 ]    mass: 1.007940  - symbol: H  # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.334121570000000 ]    mass: 1.007940  - symbol: H  # 41    coordinates: [  0.000618110000000,  0.343413360000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 42    coordinates: [  0.999381890000000,  0.656586640000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 43    coordinates: [  0.499381890000000,  0.843413360000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 44    coordinates: [  0.500618110000000,  0.156586640000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 45    coordinates: [  0.343413360000000,  0.000618110000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 46    coordinates: [  0.656586640000000,  0.999381890000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 47    coordinates: [  0.843413360000000,  0.499381890000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 48    coordinates: [  0.156586640000000,  0.500618110000000,  0.000000000000000 ]    mass: 1.007940  - symbol: Pd # 49    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000  - symbol: Pd # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000  - symbol: Pd # 51    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000  - symbol: Pd # 52    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000  - symbol: Pd # 53    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000  - symbol: Pd # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000  - symbol: Pd # 55    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000  - symbol: Pd # 56    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000  reciprocal_lattice: # without 2pi  - [     0.094144666533815,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.094144666533815,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.098846285919999 ] # c*unit_cell:  lattice:  - [    10.621950630000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.621950630000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.116718000000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.207057370000000,  0.792942630000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.792942630000000,  0.207057370000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.292942630000000,  0.292942630000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.707057370000000,  0.707057370000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.792993160000000,  0.792993160000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.207006840000000,  0.207006840000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.707006840000000,  0.292993160000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.292993160000000,  0.707006840000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.249174550000000,  0.504072350000000,  0.288809620000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.750825450000000,  0.495927650000000,  0.288809620000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.250825450000000,  0.004072350000000,  0.788809620000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.749174550000000,  0.995927650000000,  0.788809620000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.750825450000000,  0.495927650000000,  0.711190380000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.249174550000000,  0.504072350000000,  0.711190380000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.749174550000000,  0.995927650000000,  0.211190380000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.250825450000000,  0.004072350000000,  0.211190380000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.504072350000000,  0.249174550000000,  0.288809620000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.495927650000000,  0.750825450000000,  0.288809620000000 ]    mass: 39.098300    reduced_to: 18  - symbol: K  # 19    coordinates: [  0.004072350000000,  0.250825450000000,  0.788809620000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.995927650000000,  0.749174550000000,  0.788809620000000 ]    mass: 39.098300    reduced_to: 20  - symbol: K  # 21    coordinates: [  0.495927650000000,  0.750825450000000,  0.711190380000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.504072350000000,  0.249174550000000,  0.711190380000000 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 23    coordinates: [  0.995927650000000,  0.749174550000000,  0.211190380000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 24    coordinates: [  0.004072350000000,  0.250825450000000,  0.211190380000000 ]    mass: 39.098300    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.244902550000000,  0.755097450000000,  0.245339920000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.755097450000000,  0.244902550000000,  0.245339920000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.255097450000000,  0.255097450000000,  0.745339920000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.744902550000000,  0.744902550000000,  0.745339920000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.755097450000000,  0.244902550000000,  0.754660080000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.244902550000000,  0.755097450000000,  0.754660080000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.744902550000000,  0.744902550000000,  0.254660080000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.255097450000000,  0.255097450000000,  0.254660080000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.388680310000000,  0.611319690000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.611319690000000,  0.388680310000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.111319690000000,  0.111319690000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.888680310000000,  0.888680310000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.165878430000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.665878430000000 ]    mass: 1.007940    reduced_to: 38  - symbol: H  # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.834121570000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.334121570000000 ]    mass: 1.007940    reduced_to: 40  - symbol: H  # 41    coordinates: [  0.000618110000000,  0.343413360000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.999381890000000,  0.656586640000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 42  - symbol: H  # 43    coordinates: [  0.499381890000000,  0.843413360000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 44    coordinates: [  0.500618110000000,  0.156586640000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 44  - symbol: H  # 45    coordinates: [  0.343413360000000,  0.000618110000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 46    coordinates: [  0.656586640000000,  0.999381890000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 47    coordinates: [  0.843413360000000,  0.499381890000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 47  - symbol: H  # 48    coordinates: [  0.156586640000000,  0.500618110000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 48  - symbol: Pd # 49    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 49  - symbol: Pd # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 50  - symbol: Pd # 51    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 51  - symbol: Pd # 52    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 52  - symbol: Pd # 53    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 53  - symbol: Pd # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 54  - symbol: Pd # 55    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 55  - symbol: Pd # 56    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 56supercell:  lattice:  - [    10.621950630000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.621950630000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.233436000000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.207057370000000,  0.792942630000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.207057370000000,  0.792942630000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.792942630000000,  0.207057370000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.792942630000000,  0.207057370000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.292942630000000,  0.292942630000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.292942630000000,  0.292942630000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.707057370000000,  0.707057370000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.707057370000000,  0.707057370000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.792993160000000,  0.792993160000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.792993160000000,  0.792993160000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.207006840000000,  0.207006840000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.207006840000000,  0.207006840000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 13    coordinates: [  0.707006840000000,  0.292993160000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.707006840000000,  0.292993160000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.292993160000000,  0.707006840000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.292993160000000,  0.707006840000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 17    coordinates: [  0.249174550000000,  0.504072350000000,  0.144404810000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.249174550000000,  0.504072350000000,  0.644404810000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 19    coordinates: [  0.750825450000000,  0.495927650000000,  0.144404810000000 ]    mass: 39.098300    reduced_to: 19  - 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