# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6c33d32b-4947-4eae-9ef0-cde2b769db42/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 RbBF4 / Pnma (62) / materials id 3032](https://mdr.nims.go.jp/datasets/23312796-42b7-4786-a405-75a5957165d4)

## 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:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.116639019999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.578407330000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.300533470000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.940191360000000,  0.250000000000000,  0.693849580000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.440191360000000,  0.250000000000000,  0.806150420000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.559808640000000,  0.750000000000000,  0.193849580000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.059808640000000,  0.750000000000000,  0.306150420000000 ]    mass: 10.811000  - symbol: F  # 5    coordinates: [  0.576845620000000,  0.543687220000000,  0.305776940000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.076845620000000,  0.956312780000000,  0.194223060000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.923154380000000,  0.456312780000000,  0.805776940000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.423154380000000,  0.043687220000000,  0.694223060000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.080711300000000,  0.250000000000000,  0.615730930000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.919288700000000,  0.750000000000000,  0.384269070000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.419288700000000,  0.750000000000000,  0.115730930000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.580711300000000,  0.250000000000000,  0.884269070000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.830460120000000,  0.250000000000000,  0.558044120000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.169539880000000,  0.750000000000000,  0.441955880000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.669539880000000,  0.750000000000000,  0.058044120000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.330460120000000,  0.250000000000000,  0.941955880000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.923154380000000,  0.043687220000000,  0.805776940000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.076845620000000,  0.543687220000000,  0.194223060000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.576845620000000,  0.956312780000000,  0.305776940000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.423154380000000,  0.456312780000000,  0.694223060000000 ]    mass: 18.998403  - symbol: Rb # 21    coordinates: [  0.813426500000000,  0.250000000000000,  0.159617970000000 ]    mass: 85.467800  - symbol: Rb # 22    coordinates: [  0.186573500000000,  0.750000000000000,  0.840382030000000 ]    mass: 85.467800  - symbol: Rb # 23    coordinates: [  0.686573500000000,  0.750000000000000,  0.659617970000000 ]    mass: 85.467800  - symbol: Rb # 24    coordinates: [  0.313426500000000,  0.250000000000000,  0.340382030000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.109689546532029,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.179262635523606,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.136976291405181 ] # c*unit_cell:  lattice:  - [     9.116639019999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.578407330000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.300533470000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.940191360000000,  0.250000000000000,  0.693849580000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.440191360000000,  0.250000000000000,  0.806150420000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.559808640000000,  0.750000000000000,  0.193849580000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.059808640000000,  0.750000000000000,  0.306150420000000 ]    mass: 10.811000    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.576845620000000,  0.543687220000000,  0.305776940000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.076845620000000,  0.956312780000000,  0.194223060000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.923154380000000,  0.456312780000000,  0.805776940000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.423154380000000,  0.043687220000000,  0.694223060000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.080711300000000,  0.250000000000000,  0.615730930000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.919288700000000,  0.750000000000000,  0.384269070000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.419288700000000,  0.750000000000000,  0.115730930000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.580711300000000,  0.250000000000000,  0.884269070000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.830460120000000,  0.250000000000000,  0.558044120000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.169539880000000,  0.750000000000000,  0.441955880000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.669539880000000,  0.750000000000000,  0.058044120000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.330460120000000,  0.250000000000000,  0.941955880000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.923154380000000,  0.043687220000000,  0.805776940000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.076845620000000,  0.543687220000000,  0.194223060000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.576845620000000,  0.956312780000000,  0.305776940000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.423154380000000,  0.456312780000000,  0.694223060000000 ]    mass: 18.998403    reduced_to: 20  - symbol: Rb # 21    coordinates: [  0.813426500000000,  0.250000000000000,  0.159617970000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 22    coordinates: [  0.186573500000000,  0.750000000000000,  0.840382030000000 ]    mass: 85.467800    reduced_to: 22  - symbol: Rb # 23    coordinates: [  0.686573500000000,  0.750000000000000,  0.659617970000000 ]    mass: 85.467800    reduced_to: 23  - symbol: Rb # 24    coordinates: [  0.313426500000000,  0.250000000000000,  0.340382030000000 ]    mass: 85.467800    reduced_to: 24supercell:  lattice:  - [     9.116639019999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.156814660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.601066940000001 ] # c  points:  - symbol: B  # 1    coordinates: [  0.940191360000000,  0.125000000000000,  0.346924790000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.940191360000000,  0.625000000000000,  0.346924790000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.940191360000000,  0.125000000000000,  0.846924790000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.940191360000000,  0.625000000000000,  0.846924790000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 5    coordinates: [  0.440191360000000,  0.125000000000000,  0.403075210000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.440191360000000,  0.625000000000000,  0.403075210000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.440191360000000,  0.125000000000000,  0.903075210000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 8    coordinates: [  0.440191360000000,  0.625000000000000,  0.903075210000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 9    coordinates: [  0.559808640000000,  0.375000000000000,  0.096924790000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.559808640000000,  0.875000000000000,  0.096924790000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 11    coordinates: [  0.559808640000000,  0.375000000000000,  0.596924790000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 12    coordinates: [  0.559808640000000,  0.875000000000000,  0.596924790000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 13    coordinates: [  0.059808640000000,  0.375000000000000,  0.153075210000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.059808640000000,  0.875000000000000,  0.153075210000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 15    coordinates: [  0.059808640000000,  0.375000000000000,  0.653075210000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 16    coordinates: [  0.059808640000000,  0.875000000000000,  0.653075210000000 ]    mass: 10.811000    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.576845620000000,  0.271843610000000,  0.152888470000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.576845620000000,  0.771843610000000,  0.152888470000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.576845620000000,  0.271843610000000,  0.652888470000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.576845620000000,  0.771843610000000,  0.652888470000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.076845620000000,  0.478156390000000,  0.097111530000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.076845620000000,  0.978156390000000,  0.097111530000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.076845620000000,  0.478156390000000,  0.597111530000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 24    coordinates: [  0.076845620000000,  0.978156390000000,  0.597111530000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 25    coordinates: [  0.923154380000000,  0.228156390000000,  0.402888470000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.923154380000000,  0.728156390000000,  0.402888470000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.923154380000000,  0.228156390000000,  0.902888470000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.923154380000000,  0.728156390000000,  0.902888470000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.423154380000000,  0.021843610000000,  0.347111530000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.423154380000000,  0.521843610000000,  0.347111530000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.423154380000000,  0.021843610000000,  0.847111530000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 32    coordinates: [  0.423154380000000,  0.521843610000000,  0.847111530000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 33    coordinates: [  0.080711300000000,  0.125000000000000,  0.307865465000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.080711300000000,  0.625000000000000,  0.307865465000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.080711300000000,  0.125000000000000,  0.807865465000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 36    coordinates: [  0.080711300000000,  0.625000000000000,  0.807865465000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 37    coordinates: [  0.919288700000000,  0.375000000000000,  0.192134535000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.919288700000000,  0.875000000000000,  0.192134535000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.919288700000000,  0.375000000000000,  0.692134535000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.919288700000000,  0.875000000000000,  0.692134535000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 41    coordinates: [  0.419288700000000,  0.375000000000000,  0.057865465000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.419288700000000,  0.875000000000000,  0.057865465000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.419288700000000,  0.375000000000000,  0.557865465000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 44    coordinates: [  0.419288700000000,  0.875000000000000,  0.557865465000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 45    coordinates: [  0.580711300000000,  0.125000000000000,  0.442134535000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.580711300000000,  0.625000000000000,  0.442134535000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.580711300000000,  0.125000000000000,  0.942134535000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 48    coordinates: [  0.580711300000000,  0.625000000000000,  0.942134535000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 49    coordinates: [  0.830460120000000,  0.125000000000000,  0.279022060000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.830460120000000,  0.625000000000000,  0.279022060000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.830460120000000,  0.125000000000000,  0.779022060000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 52    coordinates: [  0.830460120000000,  0.625000000000000,  0.779022060000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 53    coordinates: [  0.169539880000000,  0.375000000000000,  0.220977940000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.169539880000000,  0.875000000000000,  0.220977940000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 55    coordinates: [  0.169539880000000,  0.375000000000000,  0.720977940000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 56    coordinates: [  0.169539880000000,  0.875000000000000,  0.720977940000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 57    coordinates: [  0.669539880000000,  0.375000000000000,  0.029022060000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 58    coordinates: [  0.669539880000000,  0.875000000000000,  0.029022060000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 59    coordinates: [  0.669539880000000,  0.375000000000000,  0.529022060000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 60    coordinates: [  0.669539880000000,  0.875000000000000,  0.529022060000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 61    coordinates: [  0.330460120000000,  0.125000000000000,  0.470977940000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 62    coordinates: [  0.330460120000000,  0.625000000000000,  0.470977940000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 63    coordinates: [  0.330460120000000,  0.125000000000000,  0.970977940000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 64    coordinates: [  0.330460120000000,  0.625000000000000,  0.970977940000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 65    coordinates: [  0.923154380000000,  0.021843610000000,  0.402888470000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 66    coordinates: [  0.923154380000000,  0.521843610000000,  0.402888470000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 67    coordinates: [  0.923154380000000,  0.021843610000000,  0.902888470000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 68    coordinates: [  0.923154380000000,  0.521843610000000,  0.902888470000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 69    coordinates: [  0.076845620000000,  0.271843610000000,  0.097111530000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 70    coordinates: [  0.076845620000000,  0.771843610000000,  0.097111530000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 71    coordinates: [  0.076845620000000,  0.271843610000000,  0.597111530000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 72    coordinates: [  0.076845620000000,  0.771843610000000,  0.597111530000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 73    coordinates: [  0.576845620000000,  0.478156390000000,  0.152888470000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 74    coordinates: [  0.576845620000000,  0.978156390000000,  0.152888470000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 75    coordinates: [  0.576845620000000,  0.478156390000000,  0.652888470000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 76    coordinates: [  0.576845620000000,  0.978156390000000,  0.652888470000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 77    coordinates: [  0.423154380000000,  0.228156390000000,  0.347111530000000 ]    mass: 18.998403    reduced_to: 77  - symbol: F  # 78    coordinates: [  0.423154380000000,  0.728156390000000,  0.347111530000000 ]    mass: 18.998403    reduced_to: 77  - symbol: F  # 79    coordinates: [  0.423154380000000,  0.228156390000000,  0.847111530000000 ]    mass: 18.998403    reduced_to: 77  - symbol: F  # 80    coordinates: [  0.423154380000000,  0.728156390000000,  0.847111530000000 ]    mass: 18.998403    reduced_to: 77  - 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