# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dea3cf1d-c12d-464a-a899-f7ba446a8520/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 ReP4 / Pbca (61) / materials id 27267](https://mdr.nims.go.jp/datasets/b4131cb4-03b0-482d-a53a-657a074289e6)

## 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: "Pbca"  number: 61  Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.210723710000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.200788279999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.839993070000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.995600940000000,  0.209216410000000,  0.431620470000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.495600940000000,  0.290783590000000,  0.568379530000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.004399060000000,  0.709216410000000,  0.068379530000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.504399060000000,  0.790783590000000,  0.931620470000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.004399060000000,  0.790783590000000,  0.568379530000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.504399060000000,  0.709216410000000,  0.431620470000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.995600940000000,  0.290783590000000,  0.931620470000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.495600940000000,  0.209216410000000,  0.068379530000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.062348560000000,  0.281183870000000,  0.235861470000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.562348560000000,  0.218816130000000,  0.764138530000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.937651440000000,  0.781183870000000,  0.264138530000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.437651440000000,  0.718816130000000,  0.735861470000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.937651440000000,  0.718816130000000,  0.764138530000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.437651440000000,  0.781183870000000,  0.235861470000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.062348560000000,  0.218816130000000,  0.735861470000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.562348560000000,  0.281183870000000,  0.264138530000000 ]    mass: 30.973762  - symbol: P  # 17    coordinates: [  0.187193080000000,  0.947555250000000,  0.238002570000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.687193080000000,  0.552444750000000,  0.761997430000000 ]    mass: 30.973762  - symbol: P  # 19    coordinates: [  0.812806920000000,  0.447555250000000,  0.261997430000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.312806920000000,  0.052444750000000,  0.738002570000000 ]    mass: 30.973762  - symbol: P  # 21    coordinates: [  0.812806920000000,  0.052444750000000,  0.761997430000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.312806920000000,  0.447555250000000,  0.238002570000000 ]    mass: 30.973762  - symbol: P  # 23    coordinates: [  0.187193080000000,  0.552444750000000,  0.738002570000000 ]    mass: 30.973762  - symbol: P  # 24    coordinates: [  0.687193080000000,  0.947555250000000,  0.261997430000000 ]    mass: 30.973762  - symbol: P  # 25    coordinates: [  0.753134290000000,  0.043777190000000,  0.081205500000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.253134290000000,  0.456222810000000,  0.918794500000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.246865710000000,  0.543777190000000,  0.418794500000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.746865710000000,  0.956222810000000,  0.581205500000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.246865710000000,  0.956222810000000,  0.918794500000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.746865710000000,  0.543777190000000,  0.081205500000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.753134290000000,  0.456222810000000,  0.581205500000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.253134290000000,  0.043777190000000,  0.418794500000000 ]    mass: 30.973762  - symbol: Re # 33    coordinates: [  0.621046090000000,  0.109619250000000,  0.424570140000000 ]    mass: 186.207000  - symbol: Re # 34    coordinates: [  0.121046090000000,  0.390380750000000,  0.575429860000000 ]    mass: 186.207000  - symbol: Re # 35    coordinates: [  0.378953910000000,  0.609619250000000,  0.075429860000000 ]    mass: 186.207000  - symbol: Re # 36    coordinates: [  0.878953910000000,  0.890380750000000,  0.924570140000000 ]    mass: 186.207000  - symbol: Re # 37    coordinates: [  0.378953910000000,  0.890380750000000,  0.575429860000000 ]    mass: 186.207000  - symbol: Re # 38    coordinates: [  0.878953910000000,  0.609619250000000,  0.424570140000000 ]    mass: 186.207000  - symbol: Re # 39    coordinates: [  0.621046090000000,  0.390380750000000,  0.924570140000000 ]    mass: 186.207000  - symbol: Re # 40    coordinates: [  0.121046090000000,  0.109619250000000,  0.075429860000000 ]    mass: 186.207000  reciprocal_lattice: # without 2pi  - [     0.161011831582507,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.108686339644803,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.092250981485175 ] # c*unit_cell:  lattice:  - [     6.210723710000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.200788279999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.839993070000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.995600940000000,  0.209216410000000,  0.431620470000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.495600940000000,  0.290783590000000,  0.568379530000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.004399060000000,  0.709216410000000,  0.068379530000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.504399060000000,  0.790783590000000,  0.931620470000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.004399060000000,  0.790783590000000,  0.568379530000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.504399060000000,  0.709216410000000,  0.431620470000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.995600940000000,  0.290783590000000,  0.931620470000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.495600940000000,  0.209216410000000,  0.068379530000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.062348560000000,  0.281183870000000,  0.235861470000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.562348560000000,  0.218816130000000,  0.764138530000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.937651440000000,  0.781183870000000,  0.264138530000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.437651440000000,  0.718816130000000,  0.735861470000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.937651440000000,  0.718816130000000,  0.764138530000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.437651440000000,  0.781183870000000,  0.235861470000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.062348560000000,  0.218816130000000,  0.735861470000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.562348560000000,  0.281183870000000,  0.264138530000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.187193080000000,  0.947555250000000,  0.238002570000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.687193080000000,  0.552444750000000,  0.761997430000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.812806920000000,  0.447555250000000,  0.261997430000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.312806920000000,  0.052444750000000,  0.738002570000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.812806920000000,  0.052444750000000,  0.761997430000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.312806920000000,  0.447555250000000,  0.238002570000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.187193080000000,  0.552444750000000,  0.738002570000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.687193080000000,  0.947555250000000,  0.261997430000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.753134290000000,  0.043777190000000,  0.081205500000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.253134290000000,  0.456222810000000,  0.918794500000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.246865710000000,  0.543777190000000,  0.418794500000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.746865710000000,  0.956222810000000,  0.581205500000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.246865710000000,  0.956222810000000,  0.918794500000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.746865710000000,  0.543777190000000,  0.081205500000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.753134290000000,  0.456222810000000,  0.581205500000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.253134290000000,  0.043777190000000,  0.418794500000000 ]    mass: 30.973762    reduced_to: 32  - symbol: Re # 33    coordinates: [  0.621046090000000,  0.109619250000000,  0.424570140000000 ]    mass: 186.207000    reduced_to: 33  - symbol: Re # 34    coordinates: [  0.121046090000000,  0.390380750000000,  0.575429860000000 ]    mass: 186.207000    reduced_to: 34  - symbol: Re # 35    coordinates: [  0.378953910000000,  0.609619250000000,  0.075429860000000 ]    mass: 186.207000    reduced_to: 35  - symbol: Re # 36    coordinates: [  0.878953910000000,  0.890380750000000,  0.924570140000000 ]    mass: 186.207000    reduced_to: 36  - symbol: Re # 37    coordinates: [  0.378953910000000,  0.890380750000000,  0.575429860000000 ]    mass: 186.207000    reduced_to: 37  - symbol: Re # 38    coordinates: [  0.878953910000000,  0.609619250000000,  0.424570140000000 ]    mass: 186.207000    reduced_to: 38  - symbol: Re # 39    coordinates: [  0.621046090000000,  0.390380750000000,  0.924570140000000 ]    mass: 186.207000    reduced_to: 39  - symbol: Re # 40    coordinates: [  0.121046090000000,  0.109619250000000,  0.075429860000000 ]    mass: 186.207000    reduced_to: 40supercell:  lattice:  - [    12.421447420000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.200788279999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.839993070000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.497800470000000,  0.209216410000000,  0.431620470000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.997800470000000,  0.209216410000000,  0.431620470000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.247800470000000,  0.290783590000000,  0.568379530000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.747800470000000,  0.290783590000000,  0.568379530000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 5    coordinates: [  0.002199530000000,  0.709216410000000,  0.068379530000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.502199530000000,  0.709216410000000,  0.068379530000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 7    coordinates: [  0.252199530000000,  0.790783590000000,  0.931620470000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.752199530000000,  0.790783590000000,  0.931620470000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 9    coordinates: [  0.002199530000000,  0.790783590000000,  0.568379530000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.502199530000000,  0.790783590000000,  0.568379530000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 11    coordinates: [  0.252199530000000,  0.709216410000000,  0.431620470000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.752199530000000,  0.709216410000000,  0.431620470000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 13    coordinates: [  0.497800470000000,  0.290783590000000,  0.931620470000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.997800470000000,  0.290783590000000,  0.931620470000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 15    coordinates: [  0.247800470000000,  0.209216410000000,  0.068379530000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.747800470000000,  0.209216410000000,  0.068379530000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 17    coordinates: [  0.031174280000000,  0.281183870000000,  0.235861470000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.531174280000000,  0.281183870000000,  0.235861470000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 19    coordinates: [  0.281174280000000,  0.218816130000000,  0.764138530000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.781174280000000,  0.218816130000000,  0.764138530000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 21    coordinates: [  0.468825720000000,  0.781183870000000,  0.264138530000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.968825720000000,  0.781183870000000,  0.264138530000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 23    coordinates: [  0.218825720000000,  0.718816130000000,  0.735861470000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.718825720000000,  0.718816130000000,  0.735861470000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 25    coordinates: [  0.468825720000000,  0.718816130000000,  0.764138530000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.968825720000000,  0.718816130000000,  0.764138530000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.218825720000000,  0.781183870000000,  0.235861470000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.718825720000000,  0.781183870000000,  0.235861470000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 29    coordinates: [  0.031174280000000,  0.218816130000000,  0.735861470000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.531174280000000,  0.218816130000000,  0.735861470000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 31    coordinates: [  0.281174280000000,  0.281183870000000,  0.264138530000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.781174280000000,  0.281183870000000,  0.264138530000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 33    coordinates: [  0.093596540000000,  0.947555250000000,  0.238002570000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.593596540000000,  0.947555250000000,  0.238002570000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 35    coordinates: [  0.343596540000000,  0.552444750000000,  0.761997430000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.843596540000000,  0.552444750000000,  0.761997430000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 37    coordinates: [  0.406403460000000,  0.447555250000000,  0.261997430000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.906403460000000,  0.447555250000000,  0.261997430000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 39    coordinates: [  0.156403460000000,  0.052444750000000,  0.738002570000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 40    coordinates: [  0.656403460000000,  0.052444750000000,  0.738002570000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 41    coordinates: [  0.406403460000000,  0.052444750000000,  0.761997430000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 42    coordinates: [  0.906403460000000,  0.052444750000000,  0.761997430000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 43    coordinates: [  0.156403460000000,  0.447555250000000,  0.238002570000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 44    coordinates: [  0.656403460000000,  0.447555250000000,  0.238002570000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 45    coordinates: [  0.093596540000000,  0.552444750000000,  0.738002570000000 ]    mass: 30.973762    reduced_to: 45  - symbol: P  # 46    coordinates: [  0.593596540000000,  0.552444750000000,  0.738002570000000 ]    mass: 30.973762    reduced_to: 45  - symbol: P  # 47    coordinates: [  0.343596540000000,  0.947555250000000,  0.261997430000000 ]    mass: 30.973762    reduced_to: 47  - symbol: P  # 48    coordinates: [  0.843596540000000,  0.947555250000000,  0.261997430000000 ]    mass: 30.973762    reduced_to: 47  - symbol: P  # 49    coordinates: [  0.376567145000000,  0.043777190000000,  0.081205500000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 50    coordinates: [  0.876567145000000,  0.043777190000000,  0.081205500000000 ]    mass: 30.973762    reduced_to: 49  - 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