# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5123c0ae-c2f0-4d4b-afdb-b0f42a21323d/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 BeRh / Pm-3m (221) / materials id 11276](https://mdr.nims.go.jp/datasets/c5197cce-12c7-4f97-b3d2-b8503c93fe45)

## 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:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   4 ]primitive_cell:  lattice:  - [     2.749843470000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     2.749843470000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     2.749843470000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182  - symbol: Rh # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 102.905500  reciprocal_lattice: # without 2pi  - [     0.363657062996389,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.363657062996389,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.363657062996389 ] # c*unit_cell:  lattice:  - [     2.749843470000000,    -0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     2.749843470000000,    -0.000000000000000 ] # b  - [     0.000000000000000,    -0.000000000000000,     2.749843470000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Rh # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 2supercell:  lattice:  - [    10.999373880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.999373880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.999373880000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 10    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 13    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 18    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 20    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 22    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 23    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 26    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 29    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 31    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 34    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 36    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 39    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 42    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 45    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 46    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 47    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 50    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 51    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 52    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 54    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 55    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 56    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 57    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 58    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 60    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 61    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 62    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 63    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Rh # 65    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 66    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 67    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 68    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 69    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 70    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 71    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 72    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 73    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 74    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 75    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 76    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 77    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 78    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 79    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 80    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 81    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 65  - 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symbol: Rh # 90    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 91    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 92    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 93    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 94    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 95    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 96    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 97    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 98    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 99    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 100    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 101    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 102    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 103    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 104    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 105    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 106    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 107    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 108    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 109    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 110    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 111    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 112    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 113    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 114    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 115    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 116    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 117    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 118    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 119    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 120    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 121    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 122    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 123    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 124    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 125    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 126    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 127    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 65  - symbol: Rh # 128    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 65born_effective_charge:- # 1 (Be)  - [  2.123430960000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.123430960000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.123430960000000 ]- # 2 (Rh)  - [ -2.123430960000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.123430960000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.123430960000000 ]dielectric_constant:  - [ 10.214009239999999,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 10.214009239999999,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 10.214009239999999 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0590693400000000, -0.0000000000000000, -0.0000000000000000 ]  - [  -0.0050125200000000, -0.0000000000000000, -0.0000000000000000 ]  - [   0.0035116300000000, -0.0000000000000000, -0.0000000000000000 ]  - [  -0.0051029800000000, -0.0000000000000000, -0.0000000000000000 ]  - [   0.0005466900000000,  0.0000192100000000, -0.0000000000000000 ]  - 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