# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/95229ec7-4771-49ce-8b2c-22c99160c2a3/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 YHSe / P-6m2 (187) / materials id 28797](https://mdr.nims.go.jp/datasets/3ec8b324-2836-4013-a0e0-76651c67a41d)

## 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: "P-6m2"  number: 187  Hall_symbol: "P -6 2"supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     3.789323280000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.894661640000000,     3.281650230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.846549880000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940  - symbol: Se # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 78.960000  - symbol: Y  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 88.905850  reciprocal_lattice: # without 2pi  - [     0.263899363054609,     0.152362368002881,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.304724736005763,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.259973230868385 ] # c*unit_cell:  lattice:  - [     3.789323280000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.894661640000000,     3.281650230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.846549880000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 3supercell:  lattice:  - [    15.157293120000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.578646560000000,    13.126600920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.539649640000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - 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symbol: H  # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 26    coordinates: [  0.250000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 29    coordinates: [  0.000000000000000,  0.750000000000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 31    coordinates: [  0.500000000000000,  0.750000000000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.333333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 34    coordinates: [  0.250000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 36    coordinates: [  0.750000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.666666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.666666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 39    coordinates: [  0.500000000000000,  0.250000000000000,  0.666666666666667 ]    mass: 1.007940    reduced_to: 1  - 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symbol: H  # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.666666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: Se # 49    coordinates: [  0.083333332500000,  0.166666667500000,  0.166666666666667 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.333333332500000,  0.166666667500000,  0.166666666666667 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.583333332500000,  0.166666667500000,  0.166666666666667 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 52    coordinates: [  0.833333332500000,  0.166666667500000,  0.166666666666667 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 53    coordinates: [  0.083333332500000,  0.416666667500000,  0.166666666666667 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 54    coordinates: [  0.333333332500000,  0.416666667500000,  0.166666666666667 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 55    coordinates: [  0.583333332500000,  0.416666667500000,  0.166666666666667 ]    mass: 78.960000    reduced_to: 49  - 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