# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/178ccc25-c745-4573-af19-4d6a91b92515/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 Ba(H2O3)2 / Cc (9) / materials id 625832](https://mdr.nims.go.jp/datasets/c4f74d8b-66e1-4dfb-8487-3213e0571a0d)

## 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: "Cc"  number: 9  Hall_symbol: "C -2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.174971725000000,    -3.157472765000000,     0.006895640000000 ] # a  - [     4.174971725000000,     3.157472765000000,     0.006895640000000 ] # b  - [    -1.053033220000000,     0.000000000000000,     8.087271449999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.202267030000000,  0.793650350000000,  0.768217570000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.793650350000000,  0.202267030000000,  0.268217570000000 ]    mass: 137.327000  - symbol: H  # 3    coordinates: [  0.326396160000000,  0.271928700000000,  0.562586560000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.723974120000000,  0.669540120000000,  0.973848760000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.669540120000000,  0.723974120000000,  0.473848760000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.271928700000000,  0.326396160000000,  0.062586560000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.810546210000000,  0.363501870000000,  0.648075460000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.363501870000000,  0.810546210000000,  0.148075460000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.632401370000000,  0.185390090000000,  0.888361680000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.185390090000000,  0.632401370000000,  0.388361680000000 ]    mass: 1.007940  - symbol: O  # 11    coordinates: [  0.155885400000000,  0.190825500000000,  0.557429380000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.805082340000000,  0.840046460000000,  0.979002780000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.840046460000000,  0.805082340000000,  0.479002780000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.190825500000000,  0.155885400000000,  0.057429380000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.011252220000000,  0.332679940000000,  0.699257260000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.663226300000000,  0.984685080000000,  0.837177160000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.984685080000000,  0.663226300000000,  0.337177160000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.332679940000000,  0.011252220000000,  0.199257260000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.542605920000000,  0.383121080000000,  0.569399690000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.612783090000000,  0.453329470000000,  0.967040740000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.453329470000000,  0.612783090000000,  0.467040740000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.383121080000000,  0.542605920000000,  0.069399690000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.119735539708625,    -0.158354493360135,     0.015590610715535 ] # a*  - [     0.119735539708625,     0.158354493360135,     0.015590610715535 ] # b*  - [    -0.000204185844915,     0.000000000000000,     0.123624511889267 ] # c*unit_cell:  lattice:  - [     8.349943450000000,     0.000000000000000,     0.013791280000000 ] # a  - [     0.000000000000000,     6.314945530000000,     0.000000000000000 ] # b  - [    -1.053033220000000,     0.000000000000000,     8.087271449999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.997958690000000,  0.795691660000000,  0.768217570000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.997958690000000,  0.204308340000000,  0.268217570000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.497958690000000,  0.295691660000000,  0.768217570000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.497958690000000,  0.704308340000000,  0.268217570000000 ]    mass: 137.327000    reduced_to: 2  - symbol: H  # 5    coordinates: [  0.799162430000000,  0.472766270000000,  0.562586560000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.196757120000000,  0.472783000000000,  0.973848760000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.196757120000000,  0.527217000000000,  0.473848760000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.799162430000000,  0.527233730000000,  0.062586560000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.087024040000000,  0.276477830000000,  0.648075460000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.087024040000000,  0.723522170000000,  0.148075460000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.908895730000000,  0.276494360000000,  0.888361680000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.908895730000000,  0.723505640000000,  0.388361680000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.299162430000000,  0.972766270000000,  0.562586560000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 14    coordinates: [  0.696757120000000,  0.972783000000000,  0.973848760000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 15    coordinates: [  0.696757120000000,  0.027217000000000,  0.473848760000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 16    coordinates: [  0.299162430000000,  0.027233730000000,  0.062586560000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 17    coordinates: [  0.587024040000000,  0.776477830000000,  0.648075460000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 18    coordinates: [  0.587024040000000,  0.223522170000000,  0.148075460000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 19    coordinates: [  0.408895730000000,  0.776494360000000,  0.888361680000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 20    coordinates: [  0.408895730000000,  0.223505640000000,  0.388361680000000 ]    mass: 1.007940    reduced_to: 12  - symbol: O  # 21    coordinates: [  0.673355450000000,  0.517470050000000,  0.557429380000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.322564400000000,  0.517482060000000,  0.979002780000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.322564400000000,  0.482517940000000,  0.479002780000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.673355450000000,  0.482529950000000,  0.057429380000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.671966080000000,  0.660713860000000,  0.699257260000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.823955690000000,  0.160729390000000,  0.837177160000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.823955690000000,  0.839270610000000,  0.337177160000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.671966080000000,  0.339286140000000,  0.199257260000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.962863500000000,  0.420257580000000,  0.569399690000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.033056280000000,  0.420273190000000,  0.967040740000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.033056280000000,  0.579726810000000,  0.467040740000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.962863500000000,  0.579742420000000,  0.069399690000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.173355450000000,  0.017470050000000,  0.557429380000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.822564400000000,  0.017482060000000,  0.979002780000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.822564400000000,  0.982517940000000,  0.479002780000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.173355450000000,  0.982529950000000,  0.057429380000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.171966080000000,  0.160713860000000,  0.699257260000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.323955690000000,  0.660729390000000,  0.837177160000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.323955690000000,  0.339270610000000,  0.337177160000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.171966080000000,  0.839286140000000,  0.199257260000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.462863500000000,  0.920257580000000,  0.569399690000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.533056280000000,  0.920273190000000,  0.967040740000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.533056280000000,  0.079726810000000,  0.467040740000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 44    coordinates: [  0.462863500000000,  0.079742420000000,  0.069399690000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [     8.349943450000000,     0.000000000000000,     0.013791280000000 ] # a  - [     0.000000000000000,    12.629891060000000,     0.000000000000000 ] # b  - [    -1.053033220000000,     0.000000000000000,     8.087271449999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.997958690000000,  0.397845830000000,  0.768217570000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.997958690000000,  0.897845830000000,  0.768217570000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.997958690000000,  0.102154170000000,  0.268217570000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.997958690000000,  0.602154170000000,  0.268217570000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.497958690000000,  0.147845830000000,  0.768217570000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.497958690000000,  0.647845830000000,  0.768217570000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 7    coordinates: [  0.497958690000000,  0.352154170000000,  0.268217570000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 8    coordinates: [  0.497958690000000,  0.852154170000000,  0.268217570000000 ]    mass: 137.327000    reduced_to: 3  - symbol: H  # 9    coordinates: [  0.799162430000000,  0.236383135000000,  0.562586560000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.799162430000000,  0.736383135000000,  0.562586560000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 11    coordinates: [  0.196757120000000,  0.236391500000000,  0.973848760000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.196757120000000,  0.736391500000000,  0.973848760000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 13    coordinates: [  0.196757120000000,  0.263608500000000,  0.473848760000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.196757120000000,  0.763608500000000,  0.473848760000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 15    coordinates: [  0.799162430000000,  0.263616865000000,  0.062586560000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.799162430000000,  0.763616865000000,  0.062586560000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 17    coordinates: [  0.087024040000000,  0.138238915000000,  0.648075460000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.087024040000000,  0.638238915000000,  0.648075460000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.087024040000000,  0.361761085000000,  0.148075460000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.087024040000000,  0.861761085000000,  0.148075460000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.908895730000000,  0.138247180000000,  0.888361680000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.908895730000000,  0.638247180000000,  0.888361680000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.908895730000000,  0.361752820000000,  0.388361680000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.908895730000000,  0.861752820000000,  0.388361680000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.299162430000000,  0.486383135000000,  0.562586560000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 26    coordinates: [  0.299162430000000,  0.986383135000000,  0.562586560000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 27    coordinates: [  0.696757120000000,  0.486391500000000,  0.973848760000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 28    coordinates: [  0.696757120000000,  0.986391500000000,  0.973848760000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 29    coordinates: [  0.696757120000000,  0.013608500000000,  0.473848760000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 30    coordinates: [  0.696757120000000,  0.513608500000000,  0.473848760000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 31    coordinates: [  0.299162430000000,  0.013616865000000,  0.062586560000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 32    coordinates: [  0.299162430000000,  0.513616865000000,  0.062586560000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 33    coordinates: [  0.587024040000000,  0.388238915000000,  0.648075460000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 34    coordinates: [  0.587024040000000,  0.888238915000000,  0.648075460000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 35    coordinates: [  0.587024040000000,  0.111761085000000,  0.148075460000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 36    coordinates: [  0.587024040000000,  0.611761085000000,  0.148075460000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 37    coordinates: [  0.408895730000000,  0.388247180000000,  0.888361680000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 38    coordinates: [  0.408895730000000,  0.888247180000000,  0.888361680000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 39    coordinates: [  0.408895730000000,  0.111752820000000,  0.388361680000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 40    coordinates: [  0.408895730000000,  0.611752820000000,  0.388361680000000 ]    mass: 1.007940    reduced_to: 23  - symbol: O  # 41    coordinates: [  0.673355450000000,  0.258735025000000,  0.557429380000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.673355450000000,  0.758735025000000,  0.557429380000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.322564400000000,  0.258741030000000,  0.979002780000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.322564400000000,  0.758741030000000,  0.979002780000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.322564400000000,  0.241258970000000,  0.479002780000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.322564400000000,  0.741258970000000,  0.479002780000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.673355450000000,  0.241264975000000,  0.057429380000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.673355450000000,  0.741264975000000,  0.057429380000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.671966080000000,  0.330356930000000,  0.699257260000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.671966080000000,  0.830356930000000,  0.699257260000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.823955690000000,  0.080364695000000,  0.837177160000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.823955690000000,  0.580364695000000,  0.837177160000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.823955690000000,  0.419635305000000,  0.337177160000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.823955690000000,  0.919635305000000,  0.337177160000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.671966080000000,  0.169643070000000,  0.199257260000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.671966080000000,  0.669643070000000,  0.199257260000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.962863500000000,  0.210128790000000,  0.569399690000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.962863500000000,  0.710128790000000,  0.569399690000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.033056280000000,  0.210136595000000,  0.967040740000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.033056280000000,  0.710136595000000,  0.967040740000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.033056280000000,  0.289863405000000,  0.467040740000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.033056280000000,  0.789863405000000,  0.467040740000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.962863500000000,  0.289871210000000,  0.069399690000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.962863500000000,  0.789871210000000,  0.069399690000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.173355450000000,  0.008735025000000,  0.557429380000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.173355450000000,  0.508735025000000,  0.557429380000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.822564400000000,  0.008741030000000,  0.979002780000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.822564400000000,  0.508741030000000,  0.979002780000000 ]    mass: 15.999400    reduced_to: 43  - 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