# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bd1e386e-f0b3-4331-a002-480419ecf43a/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 Bi2CO5 / Fmm2 (42) / materials id 760411](https://mdr.nims.go.jp/datasets/9575cb43-5408-4ef7-9854-301e9fbbf2ee)

## 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: "Fmm2"  number: 42  Hall_symbol: "F 2 -2"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     7.004360305000000,     2.761579690000000 ] # a  - [     2.722932085000000,     0.000000000000000,     2.761579690000000 ] # b  - [     2.722932085000000,     7.004360305000000,     0.000000000000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.166822260000000,  0.844716380000000,  0.155283620000000 ]    mass: 208.980400  - symbol: Bi # 2    coordinates: [  0.844716380000000,  0.166822260000000,  0.833177740000000 ]    mass: 208.980400  - symbol: C  # 3    coordinates: [  0.546537120000000,  0.546537120000000,  0.453462880000000 ]    mass: 12.010700  - symbol: O  # 4    coordinates: [  0.781275930000000,  0.781275930000000,  0.218724070000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.354033180000000,  0.517349740000000,  0.482650260000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.753600560000000,  0.753600560000000,  0.746399440000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.517349740000000,  0.354033180000000,  0.645966820000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.253600560000000,  0.253600560000000,  0.246399440000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.183625586093162,     0.071384106217820,     0.181055792744478 ] # a*  - [     0.183625586093162,    -0.071384106217820,     0.181055792744478 ] # b*  - [     0.183625586093162,     0.071384106217820,    -0.181055792744478 ] # c*unit_cell:  lattice:  - [     5.445864170000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.008720609999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.523159380000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.000000000000000,  0.161052940000000,  0.005769320000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.500000000000000,  0.338947060000000,  0.005769320000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 3    coordinates: [  0.000000000000000,  0.661052940000000,  0.505769320000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 4    coordinates: [  0.500000000000000,  0.838947060000000,  0.505769320000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 5    coordinates: [  0.500000000000000,  0.161052940000000,  0.505769320000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 6    coordinates: [  0.000000000000000,  0.338947060000000,  0.505769320000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 7    coordinates: [  0.500000000000000,  0.661052940000000,  0.005769320000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 8    coordinates: [  0.000000000000000,  0.838947060000000,  0.005769320000000 ]    mass: 208.980400    reduced_to: 2  - symbol: C  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.046537120000000 ]    mass: 12.010700    reduced_to: 9  - symbol: C  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.546537120000000 ]    mass: 12.010700    reduced_to: 9  - symbol: C  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.546537120000000 ]    mass: 12.010700    reduced_to: 9  - symbol: C  # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.046537120000000 ]    mass: 12.010700    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.281275930000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.418341720000000,  0.935691460000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.250000000000000,  0.250000000000000,  0.753600560000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.081658280000000,  0.935691460000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.253600560000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.781275930000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.918341720000000,  0.435691460000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 20    coordinates: [  0.250000000000000,  0.750000000000000,  0.253600560000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.581658280000000,  0.435691460000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 22    coordinates: [  0.250000000000000,  0.750000000000000,  0.753600560000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.781275930000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.418341720000000,  0.435691460000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 25    coordinates: [  0.750000000000000,  0.250000000000000,  0.253600560000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.081658280000000,  0.435691460000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 27    coordinates: [  0.750000000000000,  0.250000000000000,  0.753600560000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.281275930000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.918341720000000,  0.935691460000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 30    coordinates: [  0.750000000000000,  0.750000000000000,  0.753600560000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.581658280000000,  0.935691460000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.253600560000000 ]    mass: 15.999400    reduced_to: 17supercell:  lattice:  - [    10.891728340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.008720609999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.046318760000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.000000000000000,  0.161052940000000,  0.002884660000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.500000000000000,  0.161052940000000,  0.002884660000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 3    coordinates: [  0.000000000000000,  0.161052940000000,  0.502884660000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 4    coordinates: [  0.500000000000000,  0.161052940000000,  0.502884660000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 5    coordinates: [  0.250000000000000,  0.338947060000000,  0.002884660000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.750000000000000,  0.338947060000000,  0.002884660000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 7    coordinates: [  0.250000000000000,  0.338947060000000,  0.502884660000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 8    coordinates: [  0.750000000000000,  0.338947060000000,  0.502884660000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 9    coordinates: [  0.000000000000000,  0.661052940000000,  0.252884660000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 10    coordinates: [  0.500000000000000,  0.661052940000000,  0.252884660000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 11    coordinates: [  0.000000000000000,  0.661052940000000,  0.752884660000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 12    coordinates: [  0.500000000000000,  0.661052940000000,  0.752884660000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 13    coordinates: [  0.250000000000000,  0.838947060000000,  0.252884660000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 14    coordinates: [  0.750000000000000,  0.838947060000000,  0.252884660000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 15    coordinates: [  0.250000000000000,  0.838947060000000,  0.752884660000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 16    coordinates: [  0.750000000000000,  0.838947060000000,  0.752884660000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 17    coordinates: [  0.250000000000000,  0.161052940000000,  0.252884660000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 18    coordinates: [  0.750000000000000,  0.161052940000000,  0.252884660000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 19    coordinates: [  0.250000000000000,  0.161052940000000,  0.752884660000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 20    coordinates: [  0.750000000000000,  0.161052940000000,  0.752884660000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 21    coordinates: [  0.000000000000000,  0.338947060000000,  0.252884660000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 22    coordinates: [  0.500000000000000,  0.338947060000000,  0.252884660000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 23    coordinates: [  0.000000000000000,  0.338947060000000,  0.752884660000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 24    coordinates: [  0.500000000000000,  0.338947060000000,  0.752884660000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 25    coordinates: [  0.250000000000000,  0.661052940000000,  0.002884660000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 26    coordinates: [  0.750000000000000,  0.661052940000000,  0.002884660000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 27    coordinates: [  0.250000000000000,  0.661052940000000,  0.502884660000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 28    coordinates: [  0.750000000000000,  0.661052940000000,  0.502884660000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 29    coordinates: [  0.000000000000000,  0.838947060000000,  0.002884660000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 30    coordinates: [  0.500000000000000,  0.838947060000000,  0.002884660000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 31    coordinates: [  0.000000000000000,  0.838947060000000,  0.502884660000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 32    coordinates: [  0.500000000000000,  0.838947060000000,  0.502884660000000 ]    mass: 208.980400    reduced_to: 5  - symbol: C  # 33    coordinates: [  0.000000000000000,  0.500000000000000,  0.023268560000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.023268560000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.523268560000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.523268560000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.273268560000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.273268560000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.773268560000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.773268560000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 41    coordinates: [  0.250000000000000,  0.500000000000000,  0.273268560000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 42    coordinates: [  0.750000000000000,  0.500000000000000,  0.273268560000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 43    coordinates: [  0.250000000000000,  0.500000000000000,  0.773268560000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.773268560000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 45    coordinates: [  0.250000000000000,  0.000000000000000,  0.023268560000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.023268560000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 47    coordinates: [  0.250000000000000,  0.000000000000000,  0.523268560000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 48    coordinates: [  0.750000000000000,  0.000000000000000,  0.523268560000000 ]    mass: 12.010700    reduced_to: 33  - symbol: O  # 49    coordinates: [  0.250000000000000,  0.000000000000000,  0.140637965000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.750000000000000,  0.000000000000000,  0.140637965000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.250000000000000,  0.000000000000000,  0.640637965000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.750000000000000,  0.000000000000000,  0.640637965000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.418341720000000,  0.467845730000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.418341720000000,  0.467845730000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.418341720000000,  0.967845730000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.418341720000000,  0.967845730000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.125000000000000,  0.250000000000000,  0.376800280000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.625000000000000,  0.250000000000000,  0.376800280000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.125000000000000,  0.250000000000000,  0.876800280000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.625000000000000,  0.250000000000000,  0.876800280000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.250000000000000,  0.081658280000000,  0.467845730000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.750000000000000,  0.081658280000000,  0.467845730000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.250000000000000,  0.081658280000000,  0.967845730000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.750000000000000,  0.081658280000000,  0.967845730000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.125000000000000,  0.250000000000000,  0.126800280000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.625000000000000,  0.250000000000000,  0.126800280000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.125000000000000,  0.250000000000000,  0.626800280000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.625000000000000,  0.250000000000000,  0.626800280000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.250000000000000,  0.500000000000000,  0.390637965000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 70    coordinates: [  0.750000000000000,  0.500000000000000,  0.390637965000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 71    coordinates: [  0.250000000000000,  0.500000000000000,  0.890637965000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 72    coordinates: [  0.750000000000000,  0.500000000000000,  0.890637965000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.918341720000000,  0.217845730000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 74    coordinates: [  0.500000000000000,  0.918341720000000,  0.217845730000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 75    coordinates: [  0.000000000000000,  0.918341720000000,  0.717845730000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 76    coordinates: [  0.500000000000000,  0.918341720000000,  0.717845730000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 77    coordinates: [  0.125000000000000,  0.750000000000000,  0.126800280000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 78    coordinates: [  0.625000000000000,  0.750000000000000,  0.126800280000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 79    coordinates: [  0.125000000000000,  0.750000000000000,  0.626800280000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 80    coordinates: [  0.625000000000000,  0.750000000000000,  0.626800280000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 81    coordinates: [  0.250000000000000,  0.581658280000000,  0.217845730000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 82    coordinates: [  0.750000000000000,  0.581658280000000,  0.217845730000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 83    coordinates: [  0.250000000000000,  0.581658280000000,  0.717845730000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 84    coordinates: [  0.750000000000000,  0.581658280000000,  0.717845730000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 85    coordinates: [  0.125000000000000,  0.750000000000000,  0.376800280000000 ]    mass: 15.999400    reduced_to: 65  - 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