# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a9097136-f6a3-4edc-8442-2f6d6f88676b/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 Rb3CO3F / R-3c (167) / materials id 8774](https://mdr.nims.go.jp/datasets/fb14f69a-660e-44da-8bef-9099fde773f7)

## 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: "R-3c"  number: 167  Hall_symbol: "-R 3 2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.937310963333337,     2.273207539999997,     5.652848446666661 ] # a  - [    -3.937310956666662,     2.273207539999997,     5.652848446666661 ] # b  - [    -0.000000006666662,    -4.546415080000002,     5.652848446666661 ] # c  points:  - symbol: C  # 1    coordinates: [  0.250000000000000,  0.250000000000001,  0.250000000000000 ]    mass: 12.010700  - symbol: C  # 2    coordinates: [  0.750000000000000,  0.750000000000002,  0.750000000000000 ]    mass: 12.010700  - symbol: O  # 3    coordinates: [  0.584237910000000,  0.750000000000002,  0.915762090000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.915762090000000,  0.584237910000002,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.750000000000000,  0.915762090000002,  0.584237910000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.415762090000000,  0.250000000000001,  0.084237910000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.250000000000000,  0.084237910000001,  0.415762090000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.084237910000000,  0.415762090000001,  0.250000000000000 ]    mass: 15.999400  - symbol: F  # 9    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 18.998403  - symbol: Rb # 11    coordinates: [  0.173041060000000,  0.750000000000001,  0.326958950000000 ]    mass: 85.467800  - symbol: Rb # 12    coordinates: [  0.326958950000000,  0.173041060000001,  0.750000000000000 ]    mass: 85.467800  - symbol: Rb # 13    coordinates: [  0.750000000000000,  0.326958950000001,  0.173041060000000 ]    mass: 85.467800  - symbol: Rb # 14    coordinates: [  0.826958940000000,  0.250000000000002,  0.673041050000000 ]    mass: 85.467800  - symbol: Rb # 15    coordinates: [  0.673041050000000,  0.826958940000002,  0.250000000000000 ]    mass: 85.467800  - symbol: Rb # 16    coordinates: [  0.250000000000000,  0.673041050000002,  0.826958940000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.126990223804929,     0.073317839797138,     0.058967321780914 ] # a*  - [    -0.126990223804929,     0.073317840169564,     0.058967321780914 ] # b*  - [    -0.000000000000000,    -0.146635679966702,     0.058967321780914 ] # c*unit_cell:  lattice:  - [     7.874621920000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.937310950000000,     6.819622620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.958545340000001 ] # c  points:  - symbol: C  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 12.010700    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.834237910000000,  0.834237910000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.165762090000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.165762090000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.165762090000000,  0.165762090000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.834237910000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.834237910000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.500904580000000,  0.167571240000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 14    coordinates: [  0.832428760000000,  0.333333330000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 15    coordinates: [  0.666666670000000,  0.499095420000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.832428760000000,  0.499095420000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.666666670000000,  0.167571240000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 18    coordinates: [  0.500904580000000,  0.333333330000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 19    coordinates: [  0.167571240000000,  0.500904580000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.499095420000000,  0.666666670000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.333333330000000,  0.832428760000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.499095420000000,  0.832428760000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.333333330000000,  0.500904580000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.167571240000000,  0.666666670000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 12  - symbol: F  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 26  - symbol: Rb # 31    coordinates: [  0.756374390000000,  0.089707720000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 31  - symbol: Rb # 32    coordinates: [  0.910292280000000,  0.666666670000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 32  - symbol: Rb # 33    coordinates: [  0.333333330000000,  0.243625610000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 34    coordinates: [  0.243625610000000,  0.910292280000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 35    coordinates: [  0.089707720000000,  0.333333330000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 36    coordinates: [  0.666666670000000,  0.756374390000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 36  - symbol: Rb # 37    coordinates: [  0.423041060000000,  0.423041060000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 31  - symbol: Rb # 38    coordinates: [  0.576958940000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 32  - symbol: Rb # 39    coordinates: [  0.000000000000000,  0.576958940000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 40    coordinates: [  0.910292280000000,  0.243625610000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 41    coordinates: [  0.756374390000000,  0.666666670000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 42    coordinates: [  0.333333330000000,  0.089707720000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 36  - symbol: Rb # 43    coordinates: [  0.089707720000000,  0.756374390000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 31  - symbol: Rb # 44    coordinates: [  0.243625610000000,  0.333333330000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 32  - symbol: Rb # 45    coordinates: [  0.666666670000000,  0.910292280000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 46    coordinates: [  0.576958940000000,  0.576958940000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 47    coordinates: [  0.423041060000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 48    coordinates: [  0.000000000000000,  0.423041060000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 36supercell:  lattice:  - [     7.874621920000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.937310950000000,     6.819622620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.958545340000001 ] # c  points:  - symbol: C  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 12.010700    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.834237910000000,  0.834237910000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.165762090000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.165762090000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.165762090000000,  0.165762090000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.834237910000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.834237910000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.500904580000000,  0.167571240000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 7  - 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symbol: O  # 22    coordinates: [  0.499095420000000,  0.832428760000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.333333330000000,  0.500904580000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.167571240000000,  0.666666670000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 12  - symbol: F  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 18.998403    reduced_to: 25  - 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