# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/09af092f-fc86-41b2-842b-12a2937ae19d/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 RbO / Immm (71) / materials id 7895](https://mdr.nims.go.jp/datasets/c84d8e7b-3601-4ffb-bea7-e4d29599a14c)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Immm"  number: 71  Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -2.107147355000000,     2.984361260000000,     3.545331075000000 ] # a  - [     2.107147355000000,    -2.984361260000000,     3.545331075000000 ] # b  - [     2.107147355000000,     2.984361260000000,    -3.545331075000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.874044640000000,  0.000000000000000,  0.874044640000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.125955360000000,  0.000000000000000,  0.125955360000000 ]    mass: 15.999400  - symbol: Rb # 3    coordinates: [  0.756942160000000,  0.256942160000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.243057840000000,  0.743057840000000,  0.500000000000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.167540038366535,     0.141030552414629 ] # a*  - [     0.237287629084678,     0.000000000000000,     0.141030552414629 ] # b*  - [     0.237287629084678,     0.167540038366535,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.214294710000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.968722520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.090662150000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.374044640000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.625955360000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.874044640000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.125955360000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: Rb # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.256942160000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.743057840000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.756942160000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.243057840000000 ]    mass: 85.467800    reduced_to: 6supercell:  lattice:  - [    12.642884129999999,     0.000000000000000,     0.000000000000000 ] # a  - 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