# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/852c4b28-2e39-4494-b583-c976e93ee6d3/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 P2Os / Pnnm (58) / materials id 2319](https://mdr.nims.go.jp/datasets/14eff5f4-92b9-448d-864b-b9bf74fcb4e4)

## 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: "Pnnm"  number: 58  Hall_symbol: "-P 2 2n"supercell_matrix:- [   3,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   4 ]primitive_cell:  lattice:  - [     5.093130170000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.889863860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     2.911490650000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.337671440000000,  0.871537780000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.662328560000000,  0.128462220000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.162328560000000,  0.371537780000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.837671440000000,  0.628462220000000,  0.000000000000000 ]    mass: 30.973762  - symbol: Os # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 190.230000  - symbol: Os # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 190.230000  reciprocal_lattice: # without 2pi  - [     0.196342910277512,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.169783211254054,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.343466670586766 ] # c*unit_cell:  lattice:  - [     5.093130170000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.889863860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     2.911490650000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.337671440000000,  0.871537780000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.662328560000000,  0.128462220000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.162328560000000,  0.371537780000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.837671440000000,  0.628462220000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: Os # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 5  - symbol: Os # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 6supercell:  lattice:  - [    15.279390510000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.779727720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.645962600000001 ] # c  points:  - symbol: P  # 1    coordinates: [  0.112557146666667,  0.435768890000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.445890480000000,  0.435768890000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.779223813333333,  0.435768890000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 4    coordinates: [  0.112557146666667,  0.935768890000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 5    coordinates: [  0.445890480000000,  0.935768890000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 6    coordinates: [  0.779223813333333,  0.935768890000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 7    coordinates: [  0.112557146666667,  0.435768890000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 8    coordinates: [  0.445890480000000,  0.435768890000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 9    coordinates: [  0.779223813333333,  0.435768890000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 1  - 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symbol: P  # 18    coordinates: [  0.779223813333333,  0.935768890000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 19    coordinates: [  0.112557146666667,  0.435768890000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 20    coordinates: [  0.445890480000000,  0.435768890000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 21    coordinates: [  0.779223813333333,  0.435768890000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 22    coordinates: [  0.112557146666667,  0.935768890000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 23    coordinates: [  0.445890480000000,  0.935768890000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 24    coordinates: [  0.779223813333333,  0.935768890000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 25    coordinates: [  0.220776186666667,  0.064231110000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.554109520000000,  0.064231110000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.887442853333333,  0.064231110000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 28    coordinates: [  0.220776186666667,  0.564231110000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 29    coordinates: [  0.554109520000000,  0.564231110000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 30    coordinates: [  0.887442853333333,  0.564231110000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 31    coordinates: [  0.220776186666667,  0.064231110000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 32    coordinates: [  0.554109520000000,  0.064231110000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 33    coordinates: [  0.887442853333333,  0.064231110000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 25  - 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symbol: P  # 42    coordinates: [  0.887442853333333,  0.564231110000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 43    coordinates: [  0.220776186666667,  0.064231110000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 44    coordinates: [  0.554109520000000,  0.064231110000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 45    coordinates: [  0.887442853333333,  0.064231110000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 46    coordinates: [  0.220776186666667,  0.564231110000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 47    coordinates: [  0.554109520000000,  0.564231110000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 48    coordinates: [  0.887442853333333,  0.564231110000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 49    coordinates: [  0.054109520000000,  0.185768890000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 49  - 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