# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5693f6ce-02fe-4920-8258-bb424da7e58b/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 BaMg2H8Ru / P4_2/mmc (131) / materials id 643451](https://mdr.nims.go.jp/datasets/42296c68-039b-4568-a452-436fbc3d9a55)

## 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: "P4_2/mmc"  number: 131  Hall_symbol: "-P 4c 2"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.922588170000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.922588170000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.684499479999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Mg # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.639995830000000 ]    mass: 24.305000  - symbol: Mg # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.139995830000000 ]    mass: 24.305000  - symbol: Mg # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.360004170000000 ]    mass: 24.305000  - symbol: Mg # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.860004170000000 ]    mass: 24.305000  - symbol: H  # 7    coordinates: [  0.244120350000000,  0.244120350000000,  0.750000000000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.755879650000000,  0.755879650000000,  0.750000000000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.755879650000000,  0.244120350000000,  0.250000000000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.244120350000000,  0.755879650000000,  0.250000000000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.755879650000000,  0.755879650000000,  0.250000000000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.244120350000000,  0.244120350000000,  0.250000000000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.244120350000000,  0.755879650000000,  0.750000000000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.755879650000000,  0.244120350000000,  0.750000000000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.500000000000000,  0.255726720000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.500000000000000,  0.744273280000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.744273280000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.255726720000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.592388110000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.092388110000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.407611890000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.907611890000000 ]    mass: 1.007940  - symbol: Ru # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 101.070000  - symbol: Ru # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 101.070000  reciprocal_lattice: # without 2pi  - [     0.203145167839624,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.203145167839624,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.093593527883255 ] # c*unit_cell:  lattice:  - [     4.922588170000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.922588170000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.684499479999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.639995830000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.139995830000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.360004170000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.860004170000000 ]    mass: 24.305000    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.244120350000000,  0.244120350000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.755879650000000,  0.755879650000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.755879650000000,  0.244120350000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.244120350000000,  0.755879650000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.755879650000000,  0.755879650000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.244120350000000,  0.244120350000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.244120350000000,  0.755879650000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.755879650000000,  0.244120350000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.500000000000000,  0.255726720000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.500000000000000,  0.744273280000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.744273280000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.255726720000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.592388110000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.092388110000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.407611890000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.907611890000000 ]    mass: 1.007940    reduced_to: 22  - symbol: Ru # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 101.070000    reduced_to: 23  - symbol: Ru # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 101.070000    reduced_to: 24supercell:  lattice:  - [     9.845176340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.845176340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.684499479999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Mg # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.639995830000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.639995830000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.639995830000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.639995830000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.139995830000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.139995830000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.139995830000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.139995830000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.360004170000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.360004170000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.360004170000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.360004170000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.860004170000000 ]    mass: 24.305000    reduced_to: 21  - symbol: Mg # 22    coordinates: [  0.500000000000000,  0.250000000000000,  0.860004170000000 ]    mass: 24.305000    reduced_to: 21  - symbol: Mg # 23    coordinates: [  0.000000000000000,  0.750000000000000,  0.860004170000000 ]    mass: 24.305000    reduced_to: 21  - symbol: Mg # 24    coordinates: [  0.500000000000000,  0.750000000000000,  0.860004170000000 ]    mass: 24.305000    reduced_to: 21  - symbol: H  # 25    coordinates: [  0.122060175000000,  0.122060175000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.622060175000000,  0.122060175000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.122060175000000,  0.622060175000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 28    coordinates: [  0.622060175000000,  0.622060175000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 29    coordinates: [  0.377939825000000,  0.377939825000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.877939825000000,  0.377939825000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 31    coordinates: [  0.377939825000000,  0.877939825000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 32    coordinates: [  0.877939825000000,  0.877939825000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 33    coordinates: [  0.377939825000000,  0.122060175000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.877939825000000,  0.122060175000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 35    coordinates: [  0.377939825000000,  0.622060175000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 36    coordinates: [  0.877939825000000,  0.622060175000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 37    coordinates: [  0.122060175000000,  0.377939825000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.622060175000000,  0.377939825000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.122060175000000,  0.877939825000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 40    coordinates: [  0.622060175000000,  0.877939825000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 41    coordinates: [  0.377939825000000,  0.377939825000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.877939825000000,  0.377939825000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 43    coordinates: [  0.377939825000000,  0.877939825000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 44    coordinates: [  0.877939825000000,  0.877939825000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 45    coordinates: [  0.122060175000000,  0.122060175000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 46    coordinates: [  0.622060175000000,  0.122060175000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 47    coordinates: [  0.122060175000000,  0.622060175000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 48    coordinates: [  0.622060175000000,  0.622060175000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 49    coordinates: [  0.122060175000000,  0.377939825000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 50    coordinates: [  0.622060175000000,  0.377939825000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 51    coordinates: [  0.122060175000000,  0.877939825000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 52    coordinates: [  0.622060175000000,  0.877939825000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 53    coordinates: [  0.377939825000000,  0.122060175000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 53  - symbol: H  # 54    coordinates: [  0.877939825000000,  0.122060175000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 53  - symbol: H  # 55    coordinates: [  0.377939825000000,  0.622060175000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 53  - symbol: H  # 56    coordinates: [  0.877939825000000,  0.622060175000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 53  - symbol: H  # 57    coordinates: [  0.250000000000000,  0.127863360000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 58    coordinates: [  0.750000000000000,  0.127863360000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 59    coordinates: [  0.250000000000000,  0.627863360000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 60    coordinates: [  0.750000000000000,  0.627863360000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 61    coordinates: [  0.250000000000000,  0.372136640000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 62    coordinates: [  0.750000000000000,  0.372136640000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 63    coordinates: [  0.250000000000000,  0.872136640000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 64    coordinates: [  0.750000000000000,  0.872136640000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 65    coordinates: [  0.372136640000000,  0.250000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 66    coordinates: [  0.872136640000000,  0.250000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 67    coordinates: [  0.372136640000000,  0.750000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 68    coordinates: [  0.872136640000000,  0.750000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 69    coordinates: [  0.127863360000000,  0.250000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 69  - symbol: H  # 70    coordinates: [  0.627863360000000,  0.250000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 69  - symbol: H  # 71    coordinates: [  0.127863360000000,  0.750000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 69  - symbol: H  # 72    coordinates: [  0.627863360000000,  0.750000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 69  - symbol: H  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.592388110000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.592388110000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.592388110000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.592388110000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.092388110000000 ]    mass: 1.007940    reduced_to: 77  - symbol: H  # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.092388110000000 ]    mass: 1.007940    reduced_to: 77  - symbol: H  # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.092388110000000 ]    mass: 1.007940    reduced_to: 77  - symbol: H  # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.092388110000000 ]    mass: 1.007940    reduced_to: 77  - symbol: H  # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.407611890000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.407611890000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 83    coordinates: [  0.000000000000000,  0.500000000000000,  0.407611890000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 84    coordinates: [  0.500000000000000,  0.500000000000000,  0.407611890000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 85    coordinates: [  0.000000000000000,  0.000000000000000,  0.907611890000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 86    coordinates: [  0.500000000000000,  0.000000000000000,  0.907611890000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 87    coordinates: [  0.000000000000000,  0.500000000000000,  0.907611890000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 88    coordinates: [  0.500000000000000,  0.500000000000000,  0.907611890000000 ]    mass: 1.007940    reduced_to: 85  - 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