# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/944885ea-a557-4c99-80d7-d2cbdfbf6b0c/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 KAuS5 / Ibam (72) / materials id 3592](https://mdr.nims.go.jp/datasets/53550cd5-6bf2-4923-b888-bc4d165c0009)

## 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: "Ibam"  number: 72  Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.188338705000000,     5.323212740000000,     7.697742365000000 ] # a  - [     4.188338705000000,    -5.323212740000000,     7.697742365000000 ] # b  - [     4.188338705000000,     5.323212740000000,    -7.697742365000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.932435180000000,  0.891796720000000,  0.607129580000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.567564820000000,  0.174694400000000,  0.959361540000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.215332860000000,  0.608203280000000,  0.040638460000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.284667140000000,  0.325305600000000,  0.392870420000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.067564820000000,  0.108203280000000,  0.392870420000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.432435180000000,  0.825305600000000,  0.040638460000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.784667140000000,  0.391796720000000,  0.959361540000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.715332860000000,  0.674694400000000,  0.607129580000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.488768800000000,  0.646212850000000,  0.435044250000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.011231200000000,  0.446275450000000,  0.157444050000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.288831400000000,  0.853787150000000,  0.842555950000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.211168600000000,  0.053724550000000,  0.564955750000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.511231200000000,  0.353787150000000,  0.564955750000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.988768800000000,  0.553724550000000,  0.842555950000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.711168600000000,  0.146212850000000,  0.157444050000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.788831400000000,  0.946275450000000,  0.435044250000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.845666910000000,  0.926064820000000,  0.771731730000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.654333090000000,  0.426064820000000,  0.080397910000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.345666910000000,  0.573935180000000,  0.919602090000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.154333090000000,  0.073935180000000,  0.228268270000000 ]    mass: 32.065000  - symbol: K  # 21    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 22    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Au # 25    coordinates: [  0.386900360000000,  0.750000000000000,  0.636900360000000 ]    mass: 196.966569  - symbol: Au # 26    coordinates: [  0.113099640000000,  0.750000000000000,  0.363099640000000 ]    mass: 196.966569  - symbol: Au # 27    coordinates: [  0.613099640000000,  0.250000000000000,  0.363099640000000 ]    mass: 196.966569  - symbol: Au # 28    coordinates: [  0.886900360000000,  0.250000000000000,  0.636900360000000 ]    mass: 196.966569  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.093928239283557,     0.064954109437774 ] # a*  - [     0.119379074906980,     0.000000000000000,     0.064954109437774 ] # b*  - [     0.119379074906980,     0.093928239283557,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.376677409999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.646425480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.395484730000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.283245560000000,  0.323884020000000,  0.608551160000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.783245560000000,  0.176115980000000,  0.391448840000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.216754440000000,  0.823884020000000,  0.391448840000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.716754440000000,  0.676115980000000,  0.608551160000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.716754440000000,  0.676115980000000,  0.391448840000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.216754440000000,  0.823884020000000,  0.608551160000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.783245560000000,  0.176115980000000,  0.608551160000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.283245560000000,  0.323884020000000,  0.391448840000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.796244150000000,  0.638800100000000,  0.849968700000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.796244150000000,  0.361199900000000,  0.650031300000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.203755850000000,  0.638800100000000,  0.650031300000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.203755850000000,  0.361199900000000,  0.849968700000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.203755850000000,  0.361199900000000,  0.150031300000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.203755850000000,  0.638800100000000,  0.349968700000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.796244150000000,  0.361199900000000,  0.349968700000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.796244150000000,  0.638800100000000,  0.150031300000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.426064820000000,  0.345666910000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.926064820000000,  0.154333090000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.073935180000000,  0.845666910000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.573935180000000,  0.654333090000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.783245560000000,  0.823884020000000,  0.108551160000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 22    coordinates: [  0.283245560000000,  0.676115980000000,  0.891448840000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 23    coordinates: [  0.716754440000000,  0.323884020000000,  0.891448840000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 24    coordinates: [  0.216754440000000,  0.176115980000000,  0.108551160000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 25    coordinates: [  0.216754440000000,  0.176115980000000,  0.891448840000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 26    coordinates: [  0.716754440000000,  0.323884020000000,  0.108551160000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 27    coordinates: [  0.283245560000000,  0.676115980000000,  0.108551160000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 28    coordinates: [  0.783245560000000,  0.823884020000000,  0.891448840000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 29    coordinates: [  0.296244150000000,  0.138800100000000,  0.349968700000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 30    coordinates: [  0.296244150000000,  0.861199900000000,  0.150031300000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 31    coordinates: [  0.703755850000000,  0.138800100000000,  0.150031300000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 32    coordinates: [  0.703755850000000,  0.861199900000000,  0.349968700000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 33    coordinates: [  0.703755850000000,  0.861199900000000,  0.650031300000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 34    coordinates: [  0.703755850000000,  0.138800100000000,  0.849968700000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 35    coordinates: [  0.296244150000000,  0.861199900000000,  0.849968700000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 36    coordinates: [  0.296244150000000,  0.138800100000000,  0.650031300000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 37    coordinates: [  0.926064820000000,  0.845666910000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 38    coordinates: [  0.426064820000000,  0.654333090000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 39    coordinates: [  0.573935180000000,  0.345666910000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 40    coordinates: [  0.073935180000000,  0.154333090000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 20  - symbol: K  # 41    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 42    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 42  - symbol: K  # 43    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 44  - symbol: K  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 42  - symbol: K  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 44  - symbol: Au # 49    coordinates: [  0.000000000000000,  0.636900360000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 49  - symbol: Au # 50    coordinates: [  0.000000000000000,  0.363099640000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 50  - symbol: Au # 51    coordinates: [  0.000000000000000,  0.363099640000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 51  - symbol: Au # 52    coordinates: [  0.000000000000000,  0.636900360000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 52  - symbol: Au # 53    coordinates: [  0.500000000000000,  0.136900360000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 49  - symbol: Au # 54    coordinates: [  0.500000000000000,  0.863099640000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 50  - symbol: Au # 55    coordinates: [  0.500000000000000,  0.863099640000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 51  - symbol: Au # 56    coordinates: [  0.500000000000000,  0.136900360000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 52supercell:  lattice:  - [    16.753354819999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.646425480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.395484730000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.141622780000000,  0.323884020000000,  0.608551160000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.641622780000000,  0.323884020000000,  0.608551160000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.391622780000000,  0.176115980000000,  0.391448840000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.891622780000000,  0.176115980000000,  0.391448840000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 5    coordinates: [  0.108377220000000,  0.823884020000000,  0.391448840000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.608377220000000,  0.823884020000000,  0.391448840000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.358377220000000,  0.676115980000000,  0.608551160000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.858377220000000,  0.676115980000000,  0.608551160000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 9    coordinates: [  0.358377220000000,  0.676115980000000,  0.391448840000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.858377220000000,  0.676115980000000,  0.391448840000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.108377220000000,  0.823884020000000,  0.608551160000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.608377220000000,  0.823884020000000,  0.608551160000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 13    coordinates: [  0.391622780000000,  0.176115980000000,  0.608551160000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.891622780000000,  0.176115980000000,  0.608551160000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.141622780000000,  0.323884020000000,  0.391448840000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.641622780000000,  0.323884020000000,  0.391448840000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 17    coordinates: [  0.398122075000000,  0.638800100000000,  0.849968700000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.898122075000000,  0.638800100000000,  0.849968700000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.398122075000000,  0.361199900000000,  0.650031300000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.898122075000000,  0.361199900000000,  0.650031300000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 21    coordinates: [  0.101877925000000,  0.638800100000000,  0.650031300000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.601877925000000,  0.638800100000000,  0.650031300000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.101877925000000,  0.361199900000000,  0.849968700000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.601877925000000,  0.361199900000000,  0.849968700000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 25    coordinates: [  0.101877925000000,  0.361199900000000,  0.150031300000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.601877925000000,  0.361199900000000,  0.150031300000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.101877925000000,  0.638800100000000,  0.349968700000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.601877925000000,  0.638800100000000,  0.349968700000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 29    coordinates: [  0.398122075000000,  0.361199900000000,  0.349968700000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.898122075000000,  0.361199900000000,  0.349968700000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 31    coordinates: [  0.398122075000000,  0.638800100000000,  0.150031300000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.898122075000000,  0.638800100000000,  0.150031300000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 33    coordinates: [  0.213032410000000,  0.345666910000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.713032410000000,  0.345666910000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.463032410000000,  0.154333090000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.963032410000000,  0.154333090000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 37    coordinates: [  0.036967590000000,  0.845666910000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.536967590000000,  0.845666910000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.286967590000000,  0.654333090000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.786967590000000,  0.654333090000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 41    coordinates: [  0.391622780000000,  0.823884020000000,  0.108551160000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 42    coordinates: [  0.891622780000000,  0.823884020000000,  0.108551160000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 43    coordinates: [  0.141622780000000,  0.676115980000000,  0.891448840000000 ]    mass: 32.065000    reduced_to: 3  - 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