# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/38124b6d-1417-402c-a3e8-df1a3d31b20f/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 K3Cu5O4 / P2_1/c (14) / materials id 10914](https://mdr.nims.go.jp/datasets/c6c012ef-5815-4b21-826d-8871db23bd63)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.505916100000000,     0.000000000000000,    -0.007091080000000 ] # a  - [     0.000000000000000,     7.111491040000000,     0.000000000000000 ] # b  - [    -4.083995610000000,     0.000000000000000,    13.150330569999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.112075440000000,  0.426779170000000,  0.401235830000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.980596840000000,  0.558926080000000,  0.874793300000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.980596840000000,  0.941073920000000,  0.374793300000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.019403160000000,  0.058926080000000,  0.625206700000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.019403160000000,  0.441073920000000,  0.125206700000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.364499490000000,  0.841992230000000,  0.615066380000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.635500510000000,  0.341992230000000,  0.884933620000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.635500510000000,  0.158007770000000,  0.384933620000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.364499490000000,  0.658007770000000,  0.115066380000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.495158590000000,  0.322113020000000,  0.608412000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.504841410000000,  0.822113020000000,  0.891588000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.504841410000000,  0.677886980000000,  0.391588000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.887924560000000,  0.926779170000000,  0.098764170000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.887924560000000,  0.573220830000000,  0.598764170000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.112075440000000,  0.073220830000000,  0.901235830000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.495158590000000,  0.177886980000000,  0.108412000000000 ]    mass: 15.999400  - symbol: K  # 17    coordinates: [  0.825929080000000,  0.575477160000000,  0.393567310000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.174070920000000,  0.075477160000000,  0.106432690000000 ]    mass: 39.098300  - symbol: K  # 19    coordinates: [  0.174070920000000,  0.424522840000000,  0.606432690000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.825929080000000,  0.924522840000000,  0.893567310000000 ]    mass: 39.098300  - symbol: K  # 21    coordinates: [  0.765645110000000,  0.270807200000000,  0.085048990000000 ]    mass: 39.098300  - symbol: K  # 22    coordinates: [  0.234354890000000,  0.770807200000000,  0.414951010000000 ]    mass: 39.098300  - symbol: K  # 23    coordinates: [  0.234354890000000,  0.729192800000000,  0.914951010000000 ]    mass: 39.098300  - symbol: K  # 24    coordinates: [  0.765645110000000,  0.229192800000000,  0.585048990000000 ]    mass: 39.098300  - symbol: K  # 25    coordinates: [  0.397596090000000,  0.166626030000000,  0.906398490000000 ]    mass: 39.098300  - symbol: K  # 26    coordinates: [  0.602403910000000,  0.833373970000000,  0.093601510000000 ]    mass: 39.098300  - symbol: K  # 27    coordinates: [  0.602403910000000,  0.666626030000000,  0.593601510000000 ]    mass: 39.098300  - symbol: K  # 28    coordinates: [  0.397596090000000,  0.333373970000000,  0.406398490000000 ]    mass: 39.098300  - symbol: Cu # 29    coordinates: [  0.194621040000000,  0.952907620000000,  0.625659500000000 ]    mass: 63.546000  - symbol: Cu # 30    coordinates: [  0.805378960000000,  0.452907620000000,  0.874340500000000 ]    mass: 63.546000  - symbol: Cu # 31    coordinates: [  0.805378960000000,  0.047092380000000,  0.374340500000000 ]    mass: 63.546000  - symbol: Cu # 32    coordinates: [  0.194621040000000,  0.547092380000000,  0.125659500000000 ]    mass: 63.546000  - symbol: Cu # 33    coordinates: [  0.949847170000000,  0.684793480000000,  0.113030820000000 ]    mass: 63.546000  - symbol: Cu # 34    coordinates: [  0.050152830000000,  0.184793480000000,  0.386969180000000 ]    mass: 63.546000  - symbol: Cu # 35    coordinates: [  0.050152830000000,  0.315206520000000,  0.886969180000000 ]    mass: 63.546000  - symbol: Cu # 36    coordinates: [  0.435635710000000,  0.667639410000000,  0.254697060000000 ]    mass: 63.546000  - symbol: Cu # 37    coordinates: [  0.564364290000000,  0.167639410000000,  0.245302940000000 ]    mass: 63.546000  - symbol: Cu # 38    coordinates: [  0.564364290000000,  0.332360590000000,  0.745302940000000 ]    mass: 63.546000  - symbol: Cu # 39    coordinates: [  0.435635710000000,  0.832360590000000,  0.754697060000000 ]    mass: 63.546000  - symbol: Cu # 40    coordinates: [  0.065691280000000,  0.438969570000000,  0.263698520000000 ]    mass: 63.546000  - symbol: Cu # 41    coordinates: [  0.934308720000000,  0.938969570000000,  0.236301480000000 ]    mass: 63.546000  - symbol: Cu # 42    coordinates: [  0.934308720000000,  0.561030430000000,  0.736301480000000 ]    mass: 63.546000  - symbol: Cu # 43    coordinates: [  0.065691280000000,  0.061030430000000,  0.763698520000000 ]    mass: 63.546000  - symbol: Cu # 44    coordinates: [  0.434260070000000,  0.415725290000000,  0.115453210000000 ]    mass: 63.546000  - symbol: Cu # 45    coordinates: [  0.565739930000000,  0.915725290000000,  0.384546790000000 ]    mass: 63.546000  - symbol: Cu # 46    coordinates: [  0.565739930000000,  0.584274710000000,  0.884546790000000 ]    mass: 63.546000  - symbol: Cu # 47    coordinates: [  0.434260070000000,  0.084274710000000,  0.615453210000000 ]    mass: 63.546000  - symbol: Cu # 48    coordinates: [  0.949847170000000,  0.815206520000000,  0.613030820000000 ]    mass: 63.546000  reciprocal_lattice: # without 2pi  - [     0.105222022966546,     0.000000000000000,     0.032677983080595 ] # a*  - [     0.000000000000000,     0.140617487159205,     0.000000000000000 ] # b*  - [     0.000056739089458,     0.000000000000000,     0.076061336775374 ] # c*unit_cell:  lattice:  - [     9.505916100000000,     0.000000000000000,    -0.007091080000000 ] # a  - [     0.000000000000000,     7.111491040000000,     0.000000000000000 ] # b  - [    -4.083995610000000,     0.000000000000000,    13.150330569999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.112075440000000,  0.426779170000000,  0.401235830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.980596840000000,  0.558926080000000,  0.874793300000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.980596840000000,  0.941073920000000,  0.374793300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.019403160000000,  0.058926080000000,  0.625206700000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.019403160000000,  0.441073920000000,  0.125206700000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.364499490000000,  0.841992230000000,  0.615066380000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.635500510000000,  0.341992230000000,  0.884933620000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.635500510000000,  0.158007770000000,  0.384933620000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.364499490000000,  0.658007770000000,  0.115066380000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.495158590000000,  0.322113020000000,  0.608412000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.504841410000000,  0.822113020000000,  0.891588000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.504841410000000,  0.677886980000000,  0.391588000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.887924560000000,  0.926779170000000,  0.098764170000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.887924560000000,  0.573220830000000,  0.598764170000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.112075440000000,  0.073220830000000,  0.901235830000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.495158590000000,  0.177886980000000,  0.108412000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.825929080000000,  0.575477160000000,  0.393567310000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.174070920000000,  0.075477160000000,  0.106432690000000 ]    mass: 39.098300    reduced_to: 18  - symbol: K  # 19    coordinates: [  0.174070920000000,  0.424522840000000,  0.606432690000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.825929080000000,  0.924522840000000,  0.893567310000000 ]    mass: 39.098300    reduced_to: 20  - symbol: K  # 21    coordinates: [  0.765645110000000,  0.270807200000000,  0.085048990000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.234354890000000,  0.770807200000000,  0.414951010000000 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 23    coordinates: [  0.234354890000000,  0.729192800000000,  0.914951010000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 24    coordinates: [  0.765645110000000,  0.229192800000000,  0.585048990000000 ]    mass: 39.098300    reduced_to: 24  - symbol: K  # 25    coordinates: [  0.397596090000000,  0.166626030000000,  0.906398490000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.602403910000000,  0.833373970000000,  0.093601510000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 27    coordinates: [  0.602403910000000,  0.666626030000000,  0.593601510000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 28    coordinates: [  0.397596090000000,  0.333373970000000,  0.406398490000000 ]    mass: 39.098300    reduced_to: 28  - symbol: Cu # 29    coordinates: [  0.194621040000000,  0.952907620000000,  0.625659500000000 ]    mass: 63.546000    reduced_to: 29  - symbol: Cu # 30    coordinates: [  0.805378960000000,  0.452907620000000,  0.874340500000000 ]    mass: 63.546000    reduced_to: 30  - symbol: Cu # 31    coordinates: [  0.805378960000000,  0.047092380000000,  0.374340500000000 ]    mass: 63.546000    reduced_to: 31  - symbol: Cu # 32    coordinates: [  0.194621040000000,  0.547092380000000,  0.125659500000000 ]    mass: 63.546000    reduced_to: 32  - symbol: Cu # 33    coordinates: [  0.949847170000000,  0.684793480000000,  0.113030820000000 ]    mass: 63.546000    reduced_to: 33  - symbol: Cu # 34    coordinates: [  0.050152830000000,  0.184793480000000,  0.386969180000000 ]    mass: 63.546000    reduced_to: 34  - symbol: Cu # 35    coordinates: [  0.050152830000000,  0.315206520000000,  0.886969180000000 ]    mass: 63.546000    reduced_to: 35  - symbol: Cu # 36    coordinates: [  0.435635710000000,  0.667639410000000,  0.254697060000000 ]    mass: 63.546000    reduced_to: 36  - symbol: Cu # 37    coordinates: [  0.564364290000000,  0.167639410000000,  0.245302940000000 ]    mass: 63.546000    reduced_to: 37  - symbol: Cu # 38    coordinates: [  0.564364290000000,  0.332360590000000,  0.745302940000000 ]    mass: 63.546000    reduced_to: 38  - symbol: Cu # 39    coordinates: [  0.435635710000000,  0.832360590000000,  0.754697060000000 ]    mass: 63.546000    reduced_to: 39  - symbol: Cu # 40    coordinates: [  0.065691280000000,  0.438969570000000,  0.263698520000000 ]    mass: 63.546000    reduced_to: 40  - symbol: Cu # 41    coordinates: [  0.934308720000000,  0.938969570000000,  0.236301480000000 ]    mass: 63.546000    reduced_to: 41  - symbol: Cu # 42    coordinates: [  0.934308720000000,  0.561030430000000,  0.736301480000000 ]    mass: 63.546000    reduced_to: 42  - symbol: Cu # 43    coordinates: [  0.065691280000000,  0.061030430000000,  0.763698520000000 ]    mass: 63.546000    reduced_to: 43  - symbol: Cu # 44    coordinates: [  0.434260070000000,  0.415725290000000,  0.115453210000000 ]    mass: 63.546000    reduced_to: 44  - symbol: Cu # 45    coordinates: [  0.565739930000000,  0.915725290000000,  0.384546790000000 ]    mass: 63.546000    reduced_to: 45  - symbol: Cu # 46    coordinates: [  0.565739930000000,  0.584274710000000,  0.884546790000000 ]    mass: 63.546000    reduced_to: 46  - symbol: Cu # 47    coordinates: [  0.434260070000000,  0.084274710000000,  0.615453210000000 ]    mass: 63.546000    reduced_to: 47  - symbol: Cu # 48    coordinates: [  0.949847170000000,  0.815206520000000,  0.613030820000000 ]    mass: 63.546000    reduced_to: 48supercell:  lattice:  - [     9.505916100000000,     0.000000000000000,    -0.007091080000000 ] # a  - [     0.000000000000000,    14.222982080000000,     0.000000000000000 ] # b  - [    -4.083995610000000,     0.000000000000000,    13.150330569999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.112075440000000,  0.213389585000000,  0.401235830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.112075440000000,  0.713389585000000,  0.401235830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.980596840000000,  0.279463040000000,  0.874793300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.980596840000000,  0.779463040000000,  0.874793300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.980596840000000,  0.470536960000000,  0.374793300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.980596840000000,  0.970536960000000,  0.374793300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.019403160000000,  0.029463040000000,  0.625206700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.019403160000000,  0.529463040000000,  0.625206700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.019403160000000,  0.220536960000000,  0.125206700000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.019403160000000,  0.720536960000000,  0.125206700000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.364499490000000,  0.420996115000000,  0.615066380000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.364499490000000,  0.920996115000000,  0.615066380000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.635500510000000,  0.170996115000000,  0.884933620000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.635500510000000,  0.670996115000000,  0.884933620000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.635500510000000,  0.079003885000000,  0.384933620000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.635500510000000,  0.579003885000000,  0.384933620000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.364499490000000,  0.329003885000000,  0.115066380000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.364499490000000,  0.829003885000000,  0.115066380000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.495158590000000,  0.161056510000000,  0.608412000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.495158590000000,  0.661056510000000,  0.608412000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.504841410000000,  0.411056510000000,  0.891588000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.504841410000000,  0.911056510000000,  0.891588000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.504841410000000,  0.338943490000000,  0.391588000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.504841410000000,  0.838943490000000,  0.391588000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.887924560000000,  0.463389585000000,  0.098764170000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.887924560000000,  0.963389585000000,  0.098764170000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.887924560000000,  0.286610415000000,  0.598764170000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.887924560000000,  0.786610415000000,  0.598764170000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.112075440000000,  0.036610415000000,  0.901235830000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.112075440000000,  0.536610415000000,  0.901235830000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.495158590000000,  0.088943490000000,  0.108412000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.495158590000000,  0.588943490000000,  0.108412000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: K  # 33    coordinates: [  0.825929080000000,  0.287738580000000,  0.393567310000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.825929080000000,  0.787738580000000,  0.393567310000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 35    coordinates: [  0.174070920000000,  0.037738580000000,  0.106432690000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 36    coordinates: [  0.174070920000000,  0.537738580000000,  0.106432690000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 37    coordinates: [  0.174070920000000,  0.212261420000000,  0.606432690000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.174070920000000,  0.712261420000000,  0.606432690000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 39    coordinates: [  0.825929080000000,  0.462261420000000,  0.893567310000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 40    coordinates: [  0.825929080000000,  0.962261420000000,  0.893567310000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 41    coordinates: [  0.765645110000000,  0.135403600000000,  0.085048990000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 42    coordinates: [  0.765645110000000,  0.635403600000000,  0.085048990000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 43    coordinates: [  0.234354890000000,  0.385403600000000,  0.414951010000000 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 44    coordinates: [  0.234354890000000,  0.885403600000000,  0.414951010000000 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 45    coordinates: [  0.234354890000000,  0.364596400000000,  0.914951010000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 46    coordinates: [  0.234354890000000,  0.864596400000000,  0.914951010000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 47    coordinates: [  0.765645110000000,  0.114596400000000,  0.585048990000000 ]    mass: 39.098300    reduced_to: 47  - symbol: K  # 48    coordinates: [  0.765645110000000,  0.614596400000000,  0.585048990000000 ]    mass: 39.098300    reduced_to: 47  - symbol: K  # 49    coordinates: [  0.397596090000000,  0.083313015000000,  0.906398490000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 50    coordinates: [  0.397596090000000,  0.583313015000000,  0.906398490000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 51    coordinates: [  0.602403910000000,  0.416686985000000,  0.093601510000000 ]    mass: 39.098300    reduced_to: 51  - 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