# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/02fa7642-fa8a-4b69-8a0d-f8206bc9a554/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 RbMgF3 / Pm-3m (221) / materials id 8402](https://mdr.nims.go.jp/datasets/81af03c5-64fb-4815-8869-e74b07a8a44d)

## 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:  - [     4.074954570000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.074954570000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.074954570000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: Mg # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Rb # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.245401508856576,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.245401508856576,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.245401508856576 ] # c*unit_cell:  lattice:  - [     4.074954570000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.074954570000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.074954570000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Rb # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 5supercell:  lattice:  - [    12.224863710000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.224863710000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.224863710000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.166666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.833333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.166666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.833333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 10    coordinates: [  0.166666666666667,  0.000000000000000,  0.333333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 12    coordinates: [  0.833333333333333,  0.000000000000000,  0.333333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 13    coordinates: [  0.166666666666667,  0.333333333333333,  0.333333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.500000000000000,  0.333333333333333,  0.333333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 15    coordinates: [  0.833333333333333,  0.333333333333333,  0.333333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 16    coordinates: [  0.166666666666667,  0.666666666666667,  0.333333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 17    coordinates: [  0.500000000000000,  0.666666666666667,  0.333333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 18    coordinates: [  0.833333333333333,  0.666666666666667,  0.333333333333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 19    coordinates: [  0.166666666666667,  0.000000000000000,  0.666666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 21    coordinates: [  0.833333333333333,  0.000000000000000,  0.666666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 22    coordinates: [  0.166666666666667,  0.333333333333333,  0.666666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 23    coordinates: [  0.500000000000000,  0.333333333333333,  0.666666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 24    coordinates: [  0.833333333333333,  0.333333333333333,  0.666666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 25    coordinates: [  0.166666666666667,  0.666666666666667,  0.666666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 26    coordinates: [  0.500000000000000,  0.666666666666667,  0.666666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 27    coordinates: [  0.833333333333333,  0.666666666666667,  0.666666666666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 28    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.333333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 30    coordinates: [  0.666666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 32    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 33    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 34    coordinates: [  0.000000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 35    coordinates: [  0.333333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - 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symbol: F  # 44    coordinates: [  0.333333333333333,  0.833333333333333,  0.333333333333333 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 45    coordinates: [  0.666666666666667,  0.833333333333333,  0.333333333333333 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 46    coordinates: [  0.000000000000000,  0.166666666666667,  0.666666666666667 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 47    coordinates: [  0.333333333333333,  0.166666666666667,  0.666666666666667 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 48    coordinates: [  0.666666666666667,  0.166666666666667,  0.666666666666667 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 50    coordinates: [  0.333333333333333,  0.500000000000000,  0.666666666666667 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 51    coordinates: [  0.666666666666667,  0.500000000000000,  0.666666666666667 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 52    coordinates: [  0.000000000000000,  0.833333333333333,  0.666666666666667 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 53    coordinates: [  0.333333333333333,  0.833333333333333,  0.666666666666667 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 54    coordinates: [  0.666666666666667,  0.833333333333333,  0.666666666666667 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.166666666666667 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.166666666666667 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.166666666666667 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.166666666666667 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.166666666666667 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.166666666666667 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.166666666666667 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.166666666666667 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.833333333333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.833333333333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.833333333333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.833333333333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.833333333333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.833333333333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.833333333333333 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.833333333333333 ]    mass: 18.998403    reduced_to: 55  - symbol: Mg # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.333333333333333 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.333333333333333 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.333333333333333 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.333333333333333 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.333333333333333 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.333333333333333 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.333333333333333 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 100    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 101    coordinates: [  0.333333333333333,  0.000000000000000,  0.666666666666667 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 102    coordinates: [  0.666666666666667,  0.000000000000000,  0.666666666666667 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 103    coordinates: [  0.000000000000000,  0.333333333333333,  0.666666666666667 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 104    coordinates: [  0.333333333333333,  0.333333333333333,  0.666666666666667 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 105    coordinates: [  0.666666666666667,  0.333333333333333,  0.666666666666667 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 106    coordinates: [  0.000000000000000,  0.666666666666667,  0.666666666666667 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 107    coordinates: [  0.333333333333333,  0.666666666666667,  0.666666666666667 ]    mass: 24.305000    reduced_to: 82  - symbol: Mg # 108    coordinates: [  0.666666666666667,  0.666666666666667,  0.666666666666667 ]    mass: 24.305000    reduced_to: 82  - symbol: Rb # 109    coordinates: [  0.166666666666667,  0.166666666666667,  0.166666666666667 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 110    coordinates: [  0.500000000000000,  0.166666666666667,  0.166666666666667 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 111    coordinates: [  0.833333333333333,  0.166666666666667,  0.166666666666667 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 112    coordinates: [  0.166666666666667,  0.500000000000000,  0.166666666666667 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 113    coordinates: [  0.500000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 114    coordinates: [  0.833333333333333,  0.500000000000000,  0.166666666666667 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 115    coordinates: [  0.166666666666667,  0.833333333333333,  0.166666666666667 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 116    coordinates: [  0.500000000000000,  0.833333333333333,  0.166666666666667 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 117    coordinates: [  0.833333333333333,  0.833333333333333,  0.166666666666667 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 118    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 119    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 120    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 121    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 122    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 109  - symbol: Rb # 123    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 109  - 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