# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/764d0dab-e202-471e-9b45-3eba6b63c717/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 Y(HO)3 / P6_3/m (176) / materials id 24076](https://mdr.nims.go.jp/datasets/06eaf0ee-c3a5-4587-be91-cf31a4121cbc)

## 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: "P6_3/m"  number: 176  Hall_symbol: "-P 6c"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.227292820000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.113646410000000,     5.392993770000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.489778960000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.130937680000000,  0.852599670000000,  0.750000000000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.278338010000000,  0.130937680000000,  0.250000000000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.721661990000000,  0.869062320000000,  0.750000000000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.869062320000000,  0.147400330000000,  0.250000000000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.852599670000000,  0.721661990000000,  0.250000000000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.147400330000000,  0.278338010000000,  0.750000000000000 ]    mass: 1.007940  - symbol: O  # 7    coordinates: [  0.394058230000000,  0.309908060000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.309908060000000,  0.915849830000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.605941770000000,  0.690091940000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.690091940000000,  0.084150170000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.915849830000000,  0.605941770000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.084150170000000,  0.394058230000000,  0.750000000000000 ]    mass: 15.999400  - symbol: Y  # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 88.905850  - symbol: Y  # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 88.905850  reciprocal_lattice: # without 2pi  - [     0.160583423472288,     0.092712882922540,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.185425765845081,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.286551100073112 ] # c*unit_cell:  lattice:  - [     6.227292820000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.113646410000000,     5.392993770000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.489778960000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.130937680000000,  0.852599670000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.278338010000000,  0.130937680000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.721661990000000,  0.869062320000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.869062320000000,  0.147400330000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.852599670000000,  0.721661990000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.147400330000000,  0.278338010000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.394058230000000,  0.309908060000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.309908060000000,  0.915849830000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.605941770000000,  0.690091940000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.690091940000000,  0.084150170000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.915849830000000,  0.605941770000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.084150170000000,  0.394058230000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Y  # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 14supercell:  lattice:  - [    12.454585639999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.227292820000000,    10.785987540000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.979557920000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.065468840000000,  0.426299835000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.565468840000000,  0.426299835000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.065468840000000,  0.926299835000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 4    coordinates: [  0.565468840000000,  0.926299835000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 5    coordinates: [  0.065468840000000,  0.426299835000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 6    coordinates: [  0.565468840000000,  0.426299835000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 7    coordinates: [  0.065468840000000,  0.926299835000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 8    coordinates: [  0.565468840000000,  0.926299835000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 9    coordinates: [  0.139169005000000,  0.065468840000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.639169005000000,  0.065468840000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 11    coordinates: [  0.139169005000000,  0.565468840000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 12    coordinates: [  0.639169005000000,  0.565468840000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 13    coordinates: [  0.139169005000000,  0.065468840000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 14    coordinates: [  0.639169005000000,  0.065468840000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 15    coordinates: [  0.139169005000000,  0.565468840000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 16    coordinates: [  0.639169005000000,  0.565468840000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 17    coordinates: [  0.360830995000000,  0.434531160000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.860830995000000,  0.434531160000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.360830995000000,  0.934531160000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 20    coordinates: [  0.860830995000000,  0.934531160000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 21    coordinates: [  0.360830995000000,  0.434531160000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 22    coordinates: [  0.860830995000000,  0.434531160000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 23    coordinates: [  0.360830995000000,  0.934531160000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 24    coordinates: [  0.860830995000000,  0.934531160000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 25    coordinates: [  0.434531160000000,  0.073700165000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.934531160000000,  0.073700165000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.434531160000000,  0.573700165000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 28    coordinates: [  0.934531160000000,  0.573700165000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 29    coordinates: [  0.434531160000000,  0.073700165000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 30    coordinates: [  0.934531160000000,  0.073700165000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 31    coordinates: [  0.434531160000000,  0.573700165000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 32    coordinates: [  0.934531160000000,  0.573700165000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 33    coordinates: [  0.426299835000000,  0.360830995000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.926299835000000,  0.360830995000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 35    coordinates: [  0.426299835000000,  0.860830995000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 36    coordinates: [  0.926299835000000,  0.860830995000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 37    coordinates: [  0.426299835000000,  0.360830995000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 38    coordinates: [  0.926299835000000,  0.360830995000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 39    coordinates: [  0.426299835000000,  0.860830995000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 40    coordinates: [  0.926299835000000,  0.860830995000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 41    coordinates: [  0.073700165000000,  0.139169005000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.573700165000000,  0.139169005000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 43    coordinates: [  0.073700165000000,  0.639169005000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 44    coordinates: [  0.573700165000000,  0.639169005000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 45    coordinates: [  0.073700165000000,  0.139169005000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 46    coordinates: [  0.573700165000000,  0.139169005000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 47    coordinates: [  0.073700165000000,  0.639169005000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 48    coordinates: [  0.573700165000000,  0.639169005000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 41  - symbol: O  # 49    coordinates: [  0.197029115000000,  0.154954030000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.697029115000000,  0.154954030000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.197029115000000,  0.654954030000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.697029115000000,  0.654954030000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.197029115000000,  0.154954030000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.697029115000000,  0.154954030000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.197029115000000,  0.654954030000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.697029115000000,  0.654954030000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.154954030000000,  0.457924915000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.654954030000000,  0.457924915000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.154954030000000,  0.957924915000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.654954030000000,  0.957924915000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.154954030000000,  0.457924915000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 62    coordinates: [  0.654954030000000,  0.457924915000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 63    coordinates: [  0.154954030000000,  0.957924915000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 64    coordinates: [  0.654954030000000,  0.957924915000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 65    coordinates: [  0.302970885000000,  0.345045970000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.802970885000000,  0.345045970000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.302970885000000,  0.845045970000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.802970885000000,  0.845045970000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.302970885000000,  0.345045970000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 70    coordinates: [  0.802970885000000,  0.345045970000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 71    coordinates: [  0.302970885000000,  0.845045970000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 72    coordinates: [  0.802970885000000,  0.845045970000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 73    coordinates: [  0.345045970000000,  0.042075085000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.845045970000000,  0.042075085000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.345045970000000,  0.542075085000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.845045970000000,  0.542075085000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.345045970000000,  0.042075085000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.845045970000000,  0.042075085000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.345045970000000,  0.542075085000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.845045970000000,  0.542075085000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.457924915000000,  0.302970885000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.957924915000000,  0.302970885000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.457924915000000,  0.802970885000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.957924915000000,  0.802970885000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.457924915000000,  0.302970885000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 86    coordinates: [  0.957924915000000,  0.302970885000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 87    coordinates: [  0.457924915000000,  0.802970885000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 88    coordinates: [  0.957924915000000,  0.802970885000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 89    coordinates: [  0.042075085000000,  0.197029115000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.542075085000000,  0.197029115000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.042075085000000,  0.697029115000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.542075085000000,  0.697029115000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.042075085000000,  0.197029115000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 94    coordinates: [  0.542075085000000,  0.197029115000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 95    coordinates: [  0.042075085000000,  0.697029115000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 96    coordinates: [  0.542075085000000,  0.697029115000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: Y  # 97    coordinates: [  0.333333335000000,  0.166666665000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 98    coordinates: [  0.833333335000000,  0.166666665000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 99    coordinates: [  0.333333335000000,  0.666666665000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 100    coordinates: [  0.833333335000000,  0.666666665000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 101    coordinates: [  0.333333335000000,  0.166666665000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 102    coordinates: [  0.833333335000000,  0.166666665000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 103    coordinates: [  0.333333335000000,  0.666666665000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 104    coordinates: [  0.833333335000000,  0.666666665000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 105    coordinates: [  0.166666665000000,  0.333333335000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 106    coordinates: [  0.666666665000000,  0.333333335000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 107    coordinates: [  0.166666665000000,  0.833333335000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 108    coordinates: [  0.666666665000000,  0.833333335000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 109    coordinates: [  0.166666665000000,  0.333333335000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 110    coordinates: [  0.666666665000000,  0.333333335000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 111    coordinates: [  0.166666665000000,  0.833333335000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 112    coordinates: [  0.666666665000000,  0.833333335000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 105born_effective_charge:- # 1 (H)  - [  0.282180130000000,  0.064583160000000,  0.000000000000000 ]  - [  0.107950800000000,  0.455286050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.532745240000000 ]- # 2 (H)  - 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