# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ec247dda-b37a-41fe-b7e9-034fce1a4a2f/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 RbCaH3 / Pm-3m (221) / materials id 23949](https://mdr.nims.go.jp/datasets/5481c90a-9fa6-482d-81fa-bc8380c58895)

## 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: "Pm-3m"  number: 221  Hall_symbol: "-P 4 2 3"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     4.449323120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.449323120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.449323120000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940  - symbol: Ca # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Rb # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.224753287866402,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.224753287866402,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.224753287866402 ] # c*unit_cell:  lattice:  - [     4.449323120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.449323120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.449323120000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Rb # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 5supercell:  lattice:  - [    13.347969360000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.347969360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.347969360000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.166666666666667,  0.000000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.833333333333333,  0.000000000000000,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 4    coordinates: [  0.166666666666667,  0.333333333333333,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 5    coordinates: [  0.500000000000000,  0.333333333333333,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 6    coordinates: [  0.833333333333333,  0.333333333333333,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 7    coordinates: [  0.166666666666667,  0.666666666666667,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 8    coordinates: [  0.500000000000000,  0.666666666666667,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 9    coordinates: [  0.833333333333333,  0.666666666666667,  0.166666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.166666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - 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symbol: Ca # 84    coordinates: [  0.833333333333333,  0.166666666666667,  0.166666666666667 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 85    coordinates: [  0.166666666666667,  0.500000000000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 86    coordinates: [  0.500000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 87    coordinates: [  0.833333333333333,  0.500000000000000,  0.166666666666667 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 88    coordinates: [  0.166666666666667,  0.833333333333333,  0.166666666666667 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 89    coordinates: [  0.500000000000000,  0.833333333333333,  0.166666666666667 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 90    coordinates: [  0.833333333333333,  0.833333333333333,  0.166666666666667 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 91    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 92    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 93    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 94    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 95    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 96    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 97    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 98    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 99    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 100    coordinates: [  0.166666666666667,  0.166666666666667,  0.833333333333333 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 101    coordinates: [  0.500000000000000,  0.166666666666667,  0.833333333333333 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 102    coordinates: [  0.833333333333333,  0.166666666666667,  0.833333333333333 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 103    coordinates: [  0.166666666666667,  0.500000000000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 104    coordinates: [  0.500000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 105    coordinates: [  0.833333333333333,  0.500000000000000,  0.833333333333333 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 106    coordinates: [  0.166666666666667,  0.833333333333333,  0.833333333333333 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 107    coordinates: [  0.500000000000000,  0.833333333333333,  0.833333333333333 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 108    coordinates: [  0.833333333333333,  0.833333333333333,  0.833333333333333 ]    mass: 40.078000    reduced_to: 82  - symbol: Rb # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 110    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 111    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 112    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 113    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 114    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 115    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 109  - 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