# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e39bbcf6-34a3-406a-b410-26371b712e99/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 Bi3O2F5 / Pnma (62) / materials id 759405](https://mdr.nims.go.jp/datasets/4a60c06b-2b92-4beb-82e4-a14ac23bead9)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.635853680000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.612121680000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.855175440000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.807028610000000,  0.598329200000000,  0.464081990000000 ]    mass: 208.980400  - symbol: Bi # 2    coordinates: [  0.807028610000000,  0.901670800000000,  0.464081990000000 ]    mass: 208.980400  - symbol: Bi # 3    coordinates: [  0.743194490000000,  0.750000000000000,  0.036873710000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.756805510000000,  0.250000000000000,  0.536873710000000 ]    mass: 208.980400  - symbol: Bi # 5    coordinates: [  0.692971390000000,  0.098329200000000,  0.964081990000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.692971390000000,  0.401670800000000,  0.964081990000000 ]    mass: 208.980400  - symbol: Bi # 7    coordinates: [  0.307028610000000,  0.901670800000000,  0.035918010000000 ]    mass: 208.980400  - symbol: Bi # 8    coordinates: [  0.307028610000000,  0.598329200000000,  0.035918010000000 ]    mass: 208.980400  - symbol: Bi # 9    coordinates: [  0.243194490000000,  0.750000000000000,  0.463126290000000 ]    mass: 208.980400  - symbol: Bi # 10    coordinates: [  0.256805510000000,  0.250000000000000,  0.963126290000000 ]    mass: 208.980400  - symbol: Bi # 11    coordinates: [  0.192971390000000,  0.401670800000000,  0.535918010000000 ]    mass: 208.980400  - symbol: Bi # 12    coordinates: [  0.192971390000000,  0.098329200000000,  0.535918010000000 ]    mass: 208.980400  - symbol: O  # 13    coordinates: [  0.977029560000000,  0.170195220000000,  0.773545770000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.977029560000000,  0.329804780000000,  0.773545770000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.522970440000000,  0.829804780000000,  0.273545770000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.522970440000000,  0.670195220000000,  0.273545770000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.477029560000000,  0.170195220000000,  0.726454230000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.477029560000000,  0.329804780000000,  0.726454230000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.022970440000000,  0.670195220000000,  0.226454230000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.022970440000000,  0.829804780000000,  0.226454230000000 ]    mass: 15.999400  - symbol: F  # 21    coordinates: [  0.836765140000000,  0.750000000000000,  0.593014230000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.914614120000000,  0.018420360000000,  0.717192650000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.914614120000000,  0.481579640000000,  0.717192650000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.844367630000000,  0.128264690000000,  0.339355080000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.844367630000000,  0.371735310000000,  0.339355080000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.655632370000000,  0.871735310000000,  0.839355080000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.655632370000000,  0.628264690000000,  0.839355080000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.585385880000000,  0.518420360000000,  0.217192650000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.585385880000000,  0.981579640000000,  0.217192650000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.663234860000000,  0.250000000000000,  0.093014230000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.336765140000000,  0.750000000000000,  0.906985770000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.414614120000000,  0.018420360000000,  0.782807350000000 ]    mass: 18.998403  - symbol: F  # 33    coordinates: [  0.414614120000000,  0.481579640000000,  0.782807350000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.344367630000000,  0.371735310000000,  0.160644920000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.344367630000000,  0.128264690000000,  0.160644920000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.155632370000000,  0.628264690000000,  0.660644920000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.155632370000000,  0.871735310000000,  0.660644920000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.085385880000000,  0.981579640000000,  0.282807350000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.085385880000000,  0.518420360000000,  0.282807350000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.163234860000000,  0.250000000000000,  0.406985770000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.177435408507625,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.056779076261753,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.170789075450829 ] # c*unit_cell:  lattice:  - [     5.635853680000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.612121680000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.855175440000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.807028610000000,  0.598329200000000,  0.464081990000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.807028610000000,  0.901670800000000,  0.464081990000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 3    coordinates: [  0.743194490000000,  0.750000000000000,  0.036873710000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.756805510000000,  0.250000000000000,  0.536873710000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 5    coordinates: [  0.692971390000000,  0.098329200000000,  0.964081990000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.692971390000000,  0.401670800000000,  0.964081990000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 7    coordinates: [  0.307028610000000,  0.901670800000000,  0.035918010000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.307028610000000,  0.598329200000000,  0.035918010000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.243194490000000,  0.750000000000000,  0.463126290000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.256805510000000,  0.250000000000000,  0.963126290000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.192971390000000,  0.401670800000000,  0.535918010000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.192971390000000,  0.098329200000000,  0.535918010000000 ]    mass: 208.980400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.977029560000000,  0.170195220000000,  0.773545770000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.977029560000000,  0.329804780000000,  0.773545770000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.522970440000000,  0.829804780000000,  0.273545770000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.522970440000000,  0.670195220000000,  0.273545770000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.477029560000000,  0.170195220000000,  0.726454230000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.477029560000000,  0.329804780000000,  0.726454230000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.022970440000000,  0.670195220000000,  0.226454230000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.022970440000000,  0.829804780000000,  0.226454230000000 ]    mass: 15.999400    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.836765140000000,  0.750000000000000,  0.593014230000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.914614120000000,  0.018420360000000,  0.717192650000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.914614120000000,  0.481579640000000,  0.717192650000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.844367630000000,  0.128264690000000,  0.339355080000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.844367630000000,  0.371735310000000,  0.339355080000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.655632370000000,  0.871735310000000,  0.839355080000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.655632370000000,  0.628264690000000,  0.839355080000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.585385880000000,  0.518420360000000,  0.217192650000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.585385880000000,  0.981579640000000,  0.217192650000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.663234860000000,  0.250000000000000,  0.093014230000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.336765140000000,  0.750000000000000,  0.906985770000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.414614120000000,  0.018420360000000,  0.782807350000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.414614120000000,  0.481579640000000,  0.782807350000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.344367630000000,  0.371735310000000,  0.160644920000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.344367630000000,  0.128264690000000,  0.160644920000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.155632370000000,  0.628264690000000,  0.660644920000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.155632370000000,  0.871735310000000,  0.660644920000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.085385880000000,  0.981579640000000,  0.282807350000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.085385880000000,  0.518420360000000,  0.282807350000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.163234860000000,  0.250000000000000,  0.406985770000000 ]    mass: 18.998403    reduced_to: 40supercell:  lattice:  - [    11.271707360000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.612121680000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.855175440000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.403514305000000,  0.598329200000000,  0.464081990000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.903514305000000,  0.598329200000000,  0.464081990000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 3    coordinates: [  0.403514305000000,  0.901670800000000,  0.464081990000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.903514305000000,  0.901670800000000,  0.464081990000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 5    coordinates: [  0.371597245000000,  0.750000000000000,  0.036873710000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.871597245000000,  0.750000000000000,  0.036873710000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 7    coordinates: [  0.378402755000000,  0.250000000000000,  0.536873710000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.878402755000000,  0.250000000000000,  0.536873710000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 9    coordinates: [  0.346485695000000,  0.098329200000000,  0.964081990000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.846485695000000,  0.098329200000000,  0.964081990000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 11    coordinates: [  0.346485695000000,  0.401670800000000,  0.964081990000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.846485695000000,  0.401670800000000,  0.964081990000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 13    coordinates: [  0.153514305000000,  0.901670800000000,  0.035918010000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.653514305000000,  0.901670800000000,  0.035918010000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 15    coordinates: [  0.153514305000000,  0.598329200000000,  0.035918010000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 16    coordinates: [  0.653514305000000,  0.598329200000000,  0.035918010000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 17    coordinates: [  0.121597245000000,  0.750000000000000,  0.463126290000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 18    coordinates: [  0.621597245000000,  0.750000000000000,  0.463126290000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 19    coordinates: [  0.128402755000000,  0.250000000000000,  0.963126290000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.628402755000000,  0.250000000000000,  0.963126290000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 21    coordinates: [  0.096485695000000,  0.401670800000000,  0.535918010000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 22    coordinates: [  0.596485695000000,  0.401670800000000,  0.535918010000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 23    coordinates: [  0.096485695000000,  0.098329200000000,  0.535918010000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 24    coordinates: [  0.596485695000000,  0.098329200000000,  0.535918010000000 ]    mass: 208.980400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.488514780000000,  0.170195220000000,  0.773545770000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.988514780000000,  0.170195220000000,  0.773545770000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.488514780000000,  0.329804780000000,  0.773545770000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.988514780000000,  0.329804780000000,  0.773545770000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.261485220000000,  0.829804780000000,  0.273545770000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.761485220000000,  0.829804780000000,  0.273545770000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.261485220000000,  0.670195220000000,  0.273545770000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.761485220000000,  0.670195220000000,  0.273545770000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.238514780000000,  0.170195220000000,  0.726454230000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.738514780000000,  0.170195220000000,  0.726454230000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.238514780000000,  0.329804780000000,  0.726454230000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.738514780000000,  0.329804780000000,  0.726454230000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.011485220000000,  0.670195220000000,  0.226454230000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.511485220000000,  0.670195220000000,  0.226454230000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.011485220000000,  0.829804780000000,  0.226454230000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.511485220000000,  0.829804780000000,  0.226454230000000 ]    mass: 15.999400    reduced_to: 39  - symbol: F  # 41    coordinates: [  0.418382570000000,  0.750000000000000,  0.593014230000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.918382570000000,  0.750000000000000,  0.593014230000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.457307060000000,  0.018420360000000,  0.717192650000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.957307060000000,  0.018420360000000,  0.717192650000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.457307060000000,  0.481579640000000,  0.717192650000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.957307060000000,  0.481579640000000,  0.717192650000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.422183815000000,  0.128264690000000,  0.339355080000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.922183815000000,  0.128264690000000,  0.339355080000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 49    coordinates: [  0.422183815000000,  0.371735310000000,  0.339355080000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.922183815000000,  0.371735310000000,  0.339355080000000 ]    mass: 18.998403    reduced_to: 49  - 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