# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/42cc0828-50b8-4f10-82d9-e1f92508d2e7/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 P2Ru / Pnnm (58) / materials id 1413](https://mdr.nims.go.jp/datasets/41ef0513-e645-4463-b6d9-59b0e3ac72a5)

## 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:  - [     5.098377670000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.865296480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     2.857969730000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.337638240000000,  0.871769910000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.662361760000000,  0.128230090000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.162361760000000,  0.371769910000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.837638240000000,  0.628230090000000,  0.000000000000000 ]    mass: 30.973762  - symbol: Ru # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 101.070000  - symbol: Ru # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 101.070000  reciprocal_lattice: # without 2pi  - [     0.196140824538014,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.170494365188510,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.349898737380959 ] # c*unit_cell:  lattice:  - [     5.098377670000000,    -0.000000000000000,     0.000000000000000 ] # a  - [    -0.000000000000000,     5.865296480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     2.857969730000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.337638240000000,  0.871769910000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.662361760000000,  0.128230090000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.162361760000000,  0.371769910000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.837638240000000,  0.628230090000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: Ru # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 101.070000    reduced_to: 5  - symbol: Ru # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 101.070000    reduced_to: 6supercell:  lattice:  - [    15.295133009999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.730592959999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.431878920000001 ] # c  points:  - symbol: P  # 1    coordinates: [  0.112546080000000,  0.435884955000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.445879413333333,  0.435884955000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.779212746666667,  0.435884955000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 4    coordinates: [  0.112546080000000,  0.935884955000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 5    coordinates: [  0.445879413333333,  0.935884955000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 6    coordinates: [  0.779212746666667,  0.935884955000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 7    coordinates: [  0.112546080000000,  0.435884955000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 8    coordinates: [  0.445879413333333,  0.435884955000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 9    coordinates: [  0.779212746666667,  0.435884955000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 10    coordinates: [  0.112546080000000,  0.935884955000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 11    coordinates: [  0.445879413333333,  0.935884955000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 12    coordinates: [  0.779212746666667,  0.935884955000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 13    coordinates: [  0.112546080000000,  0.435884955000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 14    coordinates: [  0.445879413333333,  0.435884955000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 15    coordinates: [  0.779212746666667,  0.435884955000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 16    coordinates: [  0.112546080000000,  0.935884955000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 17    coordinates: [  0.445879413333333,  0.935884955000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 18    coordinates: [  0.779212746666667,  0.935884955000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 19    coordinates: [  0.112546080000000,  0.435884955000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 20    coordinates: [  0.445879413333333,  0.435884955000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 21    coordinates: [  0.779212746666667,  0.435884955000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 22    coordinates: [  0.112546080000000,  0.935884955000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 23    coordinates: [  0.445879413333333,  0.935884955000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 24    coordinates: [  0.779212746666667,  0.935884955000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 25    coordinates: [  0.220787253333333,  0.064115045000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.554120586666667,  0.064115045000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.887453920000000,  0.064115045000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 28    coordinates: [  0.220787253333333,  0.564115045000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 29    coordinates: [  0.554120586666667,  0.564115045000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 30    coordinates: [  0.887453920000000,  0.564115045000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 31    coordinates: [  0.220787253333333,  0.064115045000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 32    coordinates: [  0.554120586666667,  0.064115045000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 33    coordinates: [  0.887453920000000,  0.064115045000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 34    coordinates: [  0.220787253333333,  0.564115045000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 35    coordinates: [  0.554120586666667,  0.564115045000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 36    coordinates: [  0.887453920000000,  0.564115045000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 37    coordinates: [  0.220787253333333,  0.064115045000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 38    coordinates: [  0.554120586666667,  0.064115045000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 39    coordinates: [  0.887453920000000,  0.064115045000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 40    coordinates: [  0.220787253333333,  0.564115045000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 41    coordinates: [  0.554120586666667,  0.564115045000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 42    coordinates: [  0.887453920000000,  0.564115045000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 43    coordinates: [  0.220787253333333,  0.064115045000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 44    coordinates: [  0.554120586666667,  0.064115045000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 45    coordinates: [  0.887453920000000,  0.064115045000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 46    coordinates: [  0.220787253333333,  0.564115045000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 47    coordinates: [  0.554120586666667,  0.564115045000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 48    coordinates: [  0.887453920000000,  0.564115045000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 49    coordinates: [  0.054120586666667,  0.185884955000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 50    coordinates: [  0.387453920000000,  0.185884955000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 51    coordinates: [  0.720787253333333,  0.185884955000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 52    coordinates: [  0.054120586666667,  0.685884955000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 53    coordinates: [  0.387453920000000,  0.685884955000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 54    coordinates: [  0.720787253333333,  0.685884955000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 55    coordinates: [  0.054120586666667,  0.185884955000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 56    coordinates: [  0.387453920000000,  0.185884955000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 57    coordinates: [  0.720787253333333,  0.185884955000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 58    coordinates: [  0.054120586666667,  0.685884955000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 59    coordinates: [  0.387453920000000,  0.685884955000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 60    coordinates: [  0.720787253333333,  0.685884955000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 61    coordinates: [  0.054120586666667,  0.185884955000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 62    coordinates: [  0.387453920000000,  0.185884955000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 63    coordinates: [  0.720787253333333,  0.185884955000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 64    coordinates: [  0.054120586666667,  0.685884955000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 65    coordinates: [  0.387453920000000,  0.685884955000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 49  - 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symbol: P  # 90    coordinates: [  0.945879413333333,  0.814115045000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 91    coordinates: [  0.279212746666667,  0.314115045000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 92    coordinates: [  0.612546080000000,  0.314115045000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 93    coordinates: [  0.945879413333333,  0.314115045000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 94    coordinates: [  0.279212746666667,  0.814115045000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 95    coordinates: [  0.612546080000000,  0.814115045000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 96    coordinates: [  0.945879413333333,  0.814115045000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 73  - symbol: Ru # 97    coordinates: [  0.166666666666667,  0.250000000000000,  0.125000000000000 ]    mass: 101.070000    reduced_to: 97  - symbol: Ru # 98    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 101.070000    reduced_to: 97  - symbol: Ru # 99    coordinates: [  0.833333333333333,  0.250000000000000,  0.125000000000000 ]    mass: 101.070000    reduced_to: 97  - symbol: Ru # 100    coordinates: [  0.166666666666667,  0.750000000000000,  0.125000000000000 ]    mass: 101.070000    reduced_to: 97  - symbol: Ru # 101    coordinates: [  0.500000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 101.070000    reduced_to: 97  - symbol: Ru # 102    coordinates: [  0.833333333333333,  0.750000000000000,  0.125000000000000 ]    mass: 101.070000    reduced_to: 97  - symbol: Ru # 103    coordinates: [  0.166666666666667,  0.250000000000000,  0.375000000000000 ]    mass: 101.070000    reduced_to: 97  - symbol: Ru # 104    coordinates: [  0.500000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 101.070000    reduced_to: 97  - symbol: Ru # 105    coordinates: [  0.833333333333333,  0.250000000000000,  0.375000000000000 ]    mass: 101.070000    reduced_to: 97  - symbol: Ru # 106    coordinates: [  0.166666666666667,  0.750000000000000,  0.375000000000000 ]    mass: 101.070000    reduced_to: 97  - symbol: Ru # 107    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 101.070000    reduced_to: 97  - symbol: Ru # 108    coordinates: [  0.833333333333333,  0.750000000000000,  0.375000000000000 ]    mass: 101.070000    reduced_to: 97  - symbol: Ru # 109    coordinates: [  0.166666666666667,  0.250000000000000,  0.625000000000000 ]    mass: 101.070000    reduced_to: 97  - symbol: Ru # 110    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 101.070000    reduced_to: 97  - symbol: Ru # 111    coordinates: [  0.833333333333333,  0.250000000000000,  0.625000000000000 ]    mass: 101.070000    reduced_to: 97  - symbol: Ru # 112    coordinates: [  0.166666666666667,  0.750000000000000,  0.625000000000000 ]    mass: 101.070000    reduced_to: 97  - symbol: Ru # 113    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 101.070000    reduced_to: 97  - 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symbol: Ru # 138    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 101.070000    reduced_to: 121  - symbol: Ru # 139    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 101.070000    reduced_to: 121  - symbol: Ru # 140    coordinates: [  0.333333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 101.070000    reduced_to: 121  - symbol: Ru # 141    coordinates: [  0.666666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 101.070000    reduced_to: 121  - symbol: Ru # 142    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 101.070000    reduced_to: 121  - symbol: Ru # 143    coordinates: [  0.333333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 101.070000    reduced_to: 121  - symbol: Ru # 144    coordinates: [  0.666666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 101.070000    reduced_to: 121born_effective_charge:- # 1 (P)  - [  3.133447590000000, -0.324971400000000,  0.000000000000000 ]  - [ -0.246082010000000,  2.724238330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.387852420000000 ]- # 2 (P)  - [  3.133447590000000, -0.324971400000000,  0.000000000000000 ]  - [ -0.246082010000000,  2.724238330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.387852420000000 ]- # 3 (P)  - [  3.133447590000000,  0.324971400000000,  0.000000000000000 ]  - [  0.246082010000000,  2.724238330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.387852420000000 ]- # 4 (P)  - [  3.133447590000000,  0.324971400000000,  0.000000000000000 ]  - [  0.246082010000000,  2.724238330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.387852420000000 ]- # 5 (Ru)  - [ -6.266895180000000, -0.069632830000000,  0.000000000000000 ]  - [ -1.246632230000000, -5.448476670000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -6.775704850000000 ]- # 6 (Ru)  - [ -6.266895180000000,  0.069632830000000,  0.000000000000000 ]  - 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