# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c163fa96-692c-43ea-93d4-f190a4079b0c/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 RbHgF3 / Pm-3m (221) / materials id 7482](https://mdr.nims.go.jp/datasets/a2361c1e-f987-4099-acb3-6f13ed849148)

## 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:  - [     4.545764159999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.545764159999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.545764159999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: Rb # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Hg # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000  reciprocal_lattice: # without 2pi  - [     0.219985015676660,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.219985015676660,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.219985015676660 ] # c*unit_cell:  lattice:  - [     4.545764160000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.545764160000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.545764160000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Hg # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 5supercell:  lattice:  - [    13.637292479999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.637292479999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.637292479999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.166666666666667,  0.000000000000000,  0.166666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.833333333333333,  0.000000000000000,  0.166666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.166666666666667,  0.333333333333333,  0.166666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.500000000000000,  0.333333333333333,  0.166666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.833333333333333,  0.333333333333333,  0.166666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.166666666666667,  0.666666666666667,  0.166666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.500000000000000,  0.666666666666667,  0.166666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.833333333333333,  0.666666666666667,  0.166666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 10    coordinates: [  0.166666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - 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symbol: F  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 21    coordinates: [  0.833333333333333,  0.000000000000000,  0.833333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 22    coordinates: [  0.166666666666667,  0.333333333333333,  0.833333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 23    coordinates: [  0.500000000000000,  0.333333333333333,  0.833333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 24    coordinates: [  0.833333333333333,  0.333333333333333,  0.833333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 25    coordinates: [  0.166666666666667,  0.666666666666667,  0.833333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 26    coordinates: [  0.500000000000000,  0.666666666666667,  0.833333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 27    coordinates: [  0.833333333333333,  0.666666666666667,  0.833333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 28    coordinates: [  0.166666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 30    coordinates: [  0.833333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 31    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 33    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 34    coordinates: [  0.166666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 35    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - 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symbol: F  # 76    coordinates: [  0.000000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 77    coordinates: [  0.333333333333333,  0.500000000000000,  0.833333333333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 78    coordinates: [  0.666666666666667,  0.500000000000000,  0.833333333333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 79    coordinates: [  0.000000000000000,  0.833333333333333,  0.833333333333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 80    coordinates: [  0.333333333333333,  0.833333333333333,  0.833333333333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 81    coordinates: [  0.666666666666667,  0.833333333333333,  0.833333333333333 ]    mass: 18.998403    reduced_to: 55  - symbol: Rb # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.333333333333333 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.333333333333333 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.333333333333333 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.333333333333333 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.333333333333333 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.333333333333333 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.333333333333333 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 100    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 101    coordinates: [  0.333333333333333,  0.000000000000000,  0.666666666666667 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 102    coordinates: [  0.666666666666667,  0.000000000000000,  0.666666666666667 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 103    coordinates: [  0.000000000000000,  0.333333333333333,  0.666666666666667 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 104    coordinates: [  0.333333333333333,  0.333333333333333,  0.666666666666667 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 105    coordinates: [  0.666666666666667,  0.333333333333333,  0.666666666666667 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 106    coordinates: [  0.000000000000000,  0.666666666666667,  0.666666666666667 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 107    coordinates: [  0.333333333333333,  0.666666666666667,  0.666666666666667 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 108    coordinates: [  0.666666666666667,  0.666666666666667,  0.666666666666667 ]    mass: 85.467800    reduced_to: 82  - symbol: Hg # 109    coordinates: [  0.166666666666667,  0.166666666666667,  0.166666666666667 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 110    coordinates: [  0.500000000000000,  0.166666666666667,  0.166666666666667 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 111    coordinates: [  0.833333333333333,  0.166666666666667,  0.166666666666667 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 112    coordinates: [  0.166666666666667,  0.500000000000000,  0.166666666666667 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 113    coordinates: [  0.500000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 114    coordinates: [  0.833333333333333,  0.500000000000000,  0.166666666666667 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 115    coordinates: [  0.166666666666667,  0.833333333333333,  0.166666666666667 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 116    coordinates: [  0.500000000000000,  0.833333333333333,  0.166666666666667 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 117    coordinates: [  0.833333333333333,  0.833333333333333,  0.166666666666667 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 118    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 119    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 120    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 121    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 122    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 123    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109  - 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symbol: Hg # 132    coordinates: [  0.833333333333333,  0.500000000000000,  0.833333333333333 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 133    coordinates: [  0.166666666666667,  0.833333333333333,  0.833333333333333 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 134    coordinates: [  0.500000000000000,  0.833333333333333,  0.833333333333333 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 135    coordinates: [  0.833333333333333,  0.833333333333333,  0.833333333333333 ]    mass: 200.590000    reduced_to: 109born_effective_charge:- # 1 (F)  - [ -0.866198140000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.117234600000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.866198140000000 ]- # 2 (F)  - [ -0.866198140000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.866198140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.117234600000000 ]- # 3 (F)  - [ -2.117234600000000,  0.000000000000000,  0.000000000000000 ]  - 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