# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/67e43f62-81fe-44d6-9ab6-f59f188168d9/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 HIO3 / Pbca (61) / materials id 556216](https://mdr.nims.go.jp/datasets/aa38816c-18d4-4c43-988a-d5a235e34bc1)

## 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: "Pbca"  number: 61  Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.535598290000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.928392700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.839340630000001 ] # c  points:  - symbol: H  # 1    coordinates: [  0.133638350000000,  0.340135530000000,  0.995108420000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.866361650000000,  0.659864470000000,  0.004891580000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.366361650000000,  0.840135530000000,  0.995108420000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.866361650000000,  0.840135530000000,  0.504891580000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.133638350000000,  0.159864470000000,  0.495108420000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.633638350000000,  0.159864470000000,  0.004891580000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.366361650000000,  0.659864470000000,  0.495108420000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.633638350000000,  0.340135530000000,  0.504891580000000 ]    mass: 1.007940  - symbol: I  # 9    coordinates: [  0.003936460000000,  0.164895890000000,  0.656321780000000 ]    mass: 126.904470  - symbol: I  # 10    coordinates: [  0.496063540000000,  0.835104110000000,  0.156321780000000 ]    mass: 126.904470  - symbol: I  # 11    coordinates: [  0.503936460000000,  0.335104110000000,  0.343678220000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.996063540000000,  0.835104110000000,  0.343678220000000 ]    mass: 126.904470  - symbol: I  # 13    coordinates: [  0.003936460000000,  0.335104110000000,  0.156321780000000 ]    mass: 126.904470  - symbol: I  # 14    coordinates: [  0.996063540000000,  0.664895890000000,  0.843678220000000 ]    mass: 126.904470  - symbol: I  # 15    coordinates: [  0.503936460000000,  0.164895890000000,  0.843678220000000 ]    mass: 126.904470  - symbol: I  # 16    coordinates: [  0.496063540000000,  0.664895890000000,  0.656321780000000 ]    mass: 126.904470  - symbol: O  # 17    coordinates: [  0.755681760000000,  0.493840130000000,  0.290848230000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.255681760000000,  0.493840130000000,  0.209151770000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.159175380000000,  0.237146180000000,  0.050629080000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.845787620000000,  0.930252320000000,  0.602401770000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.744318240000000,  0.993840130000000,  0.290848230000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.345787620000000,  0.930252320000000,  0.897598230000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.840824620000000,  0.737146180000000,  0.449370920000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.154212380000000,  0.069747680000000,  0.397598230000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.154212380000000,  0.430252320000000,  0.897598230000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.244318240000000,  0.506159870000000,  0.709151770000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.654212380000000,  0.430252320000000,  0.602401770000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.340824620000000,  0.762853820000000,  0.550629080000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.755681760000000,  0.006159870000000,  0.790848230000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.840824620000000,  0.762853820000000,  0.949370920000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.159175380000000,  0.262853820000000,  0.550629080000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.255681760000000,  0.006159870000000,  0.709151770000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.340824620000000,  0.737146180000000,  0.050629080000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.744318240000000,  0.506159870000000,  0.790848230000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.345787620000000,  0.569747680000000,  0.397598230000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.659175380000000,  0.237146180000000,  0.449370920000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.845787620000000,  0.569747680000000,  0.102401770000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.654212380000000,  0.069747680000000,  0.102401770000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.659175380000000,  0.262853820000000,  0.949370920000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.244318240000000,  0.993840130000000,  0.209151770000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.180648946620005,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.168679783982596,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.067388438943058 ] # c*unit_cell:  lattice:  - [     5.535598290000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.928392700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.839340630000001 ] # c  points:  - symbol: H  # 1    coordinates: [  0.133638350000000,  0.340135530000000,  0.995108420000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.866361650000000,  0.659864470000000,  0.004891580000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.366361650000000,  0.840135530000000,  0.995108420000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.866361650000000,  0.840135530000000,  0.504891580000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.133638350000000,  0.159864470000000,  0.495108420000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.633638350000000,  0.159864470000000,  0.004891580000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.366361650000000,  0.659864470000000,  0.495108420000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.633638350000000,  0.340135530000000,  0.504891580000000 ]    mass: 1.007940    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.003936460000000,  0.164895890000000,  0.656321780000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.496063540000000,  0.835104110000000,  0.156321780000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.503936460000000,  0.335104110000000,  0.343678220000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.996063540000000,  0.835104110000000,  0.343678220000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 13    coordinates: [  0.003936460000000,  0.335104110000000,  0.156321780000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.996063540000000,  0.664895890000000,  0.843678220000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 15    coordinates: [  0.503936460000000,  0.164895890000000,  0.843678220000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.496063540000000,  0.664895890000000,  0.656321780000000 ]    mass: 126.904470    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.755681760000000,  0.493840130000000,  0.290848230000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.255681760000000,  0.493840130000000,  0.209151770000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.159175380000000,  0.237146180000000,  0.050629080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.845787620000000,  0.930252320000000,  0.602401770000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.744318240000000,  0.993840130000000,  0.290848230000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.345787620000000,  0.930252320000000,  0.897598230000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.840824620000000,  0.737146180000000,  0.449370920000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.154212380000000,  0.069747680000000,  0.397598230000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.154212380000000,  0.430252320000000,  0.897598230000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.244318240000000,  0.506159870000000,  0.709151770000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.654212380000000,  0.430252320000000,  0.602401770000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.340824620000000,  0.762853820000000,  0.550629080000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.755681760000000,  0.006159870000000,  0.790848230000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.840824620000000,  0.762853820000000,  0.949370920000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.159175380000000,  0.262853820000000,  0.550629080000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.255681760000000,  0.006159870000000,  0.709151770000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.340824620000000,  0.737146180000000,  0.050629080000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.744318240000000,  0.506159870000000,  0.790848230000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.345787620000000,  0.569747680000000,  0.397598230000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.659175380000000,  0.237146180000000,  0.449370920000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.845787620000000,  0.569747680000000,  0.102401770000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.654212380000000,  0.069747680000000,  0.102401770000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.659175380000000,  0.262853820000000,  0.949370920000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.244318240000000,  0.993840130000000,  0.209151770000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [    11.071196580000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.928392700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.839340630000001 ] # c  points:  - symbol: H  # 1    coordinates: [  0.066819175000000,  0.340135530000000,  0.995108420000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.566819175000000,  0.340135530000000,  0.995108420000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.433180825000000,  0.659864470000000,  0.004891580000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.933180825000000,  0.659864470000000,  0.004891580000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 5    coordinates: [  0.183180825000000,  0.840135530000000,  0.995108420000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.683180825000000,  0.840135530000000,  0.995108420000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 7    coordinates: [  0.433180825000000,  0.840135530000000,  0.504891580000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.933180825000000,  0.840135530000000,  0.504891580000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 9    coordinates: [  0.066819175000000,  0.159864470000000,  0.495108420000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.566819175000000,  0.159864470000000,  0.495108420000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 11    coordinates: [  0.316819175000000,  0.159864470000000,  0.004891580000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.816819175000000,  0.159864470000000,  0.004891580000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 13    coordinates: [  0.183180825000000,  0.659864470000000,  0.495108420000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.683180825000000,  0.659864470000000,  0.495108420000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 15    coordinates: [  0.316819175000000,  0.340135530000000,  0.504891580000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.816819175000000,  0.340135530000000,  0.504891580000000 ]    mass: 1.007940    reduced_to: 15  - symbol: I  # 17    coordinates: [  0.001968230000000,  0.164895890000000,  0.656321780000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.501968230000000,  0.164895890000000,  0.656321780000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 19    coordinates: [  0.248031770000000,  0.835104110000000,  0.156321780000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 20    coordinates: [  0.748031770000000,  0.835104110000000,  0.156321780000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 21    coordinates: [  0.251968230000000,  0.335104110000000,  0.343678220000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.751968230000000,  0.335104110000000,  0.343678220000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 23    coordinates: [  0.498031770000000,  0.835104110000000,  0.343678220000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 24    coordinates: [  0.998031770000000,  0.835104110000000,  0.343678220000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 25    coordinates: [  0.001968230000000,  0.335104110000000,  0.156321780000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.501968230000000,  0.335104110000000,  0.156321780000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 27    coordinates: [  0.498031770000000,  0.664895890000000,  0.843678220000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 28    coordinates: [  0.998031770000000,  0.664895890000000,  0.843678220000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 29    coordinates: [  0.251968230000000,  0.164895890000000,  0.843678220000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 30    coordinates: [  0.751968230000000,  0.164895890000000,  0.843678220000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 31    coordinates: [  0.248031770000000,  0.664895890000000,  0.656321780000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 32    coordinates: [  0.748031770000000,  0.664895890000000,  0.656321780000000 ]    mass: 126.904470    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.377840880000000,  0.493840130000000,  0.290848230000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.877840880000000,  0.493840130000000,  0.290848230000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.127840880000000,  0.493840130000000,  0.209151770000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.627840880000000,  0.493840130000000,  0.209151770000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.079587690000000,  0.237146180000000,  0.050629080000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.579587690000000,  0.237146180000000,  0.050629080000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.422893810000000,  0.930252320000000,  0.602401770000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.922893810000000,  0.930252320000000,  0.602401770000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.372159120000000,  0.993840130000000,  0.290848230000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.872159120000000,  0.993840130000000,  0.290848230000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.172893810000000,  0.930252320000000,  0.897598230000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.672893810000000,  0.930252320000000,  0.897598230000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.420412310000000,  0.737146180000000,  0.449370920000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.920412310000000,  0.737146180000000,  0.449370920000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.077106190000000,  0.069747680000000,  0.397598230000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.577106190000000,  0.069747680000000,  0.397598230000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.077106190000000,  0.430252320000000,  0.897598230000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.577106190000000,  0.430252320000000,  0.897598230000000 ]    mass: 15.999400    reduced_to: 49  - 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