# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/261e9606-775e-47cb-888f-9495559549ce/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 CaMgNiH4 / P2_13 (198) / materials id 24052](https://mdr.nims.go.jp/datasets/ec221240-cece-4020-82b9-bcd90edd056f)

## 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: "P2_13"  number: 198  Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.644734690000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.644734690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.644734690000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.455708060000000,  0.443865110000000,  0.737322940000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.955708060000000,  0.056134890000000,  0.262677060000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.544291940000000,  0.943865110000000,  0.762677060000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.056134890000000,  0.262677060000000,  0.955708060000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.762677060000000,  0.544291940000000,  0.943865110000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.262677060000000,  0.955708060000000,  0.056134890000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.443865110000000,  0.737322940000000,  0.455708060000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.737322940000000,  0.455708060000000,  0.443865110000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.943865110000000,  0.762677060000000,  0.544291940000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.556134890000000,  0.237322940000000,  0.044291940000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.237322940000000,  0.044291940000000,  0.556134890000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.044291940000000,  0.556134890000000,  0.237322940000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.905679970000000,  0.905679970000000,  0.905679970000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.594320030000000,  0.094320030000000,  0.405679970000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.405679970000000,  0.594320030000000,  0.094320030000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.094320030000000,  0.405679970000000,  0.594320030000000 ]    mass: 1.007940  - symbol: Mg # 17    coordinates: [  0.326748900000000,  0.173251100000000,  0.826748900000000 ]    mass: 24.305000  - symbol: Mg # 18    coordinates: [  0.173251100000000,  0.826748900000000,  0.326748900000000 ]    mass: 24.305000  - symbol: Mg # 19    coordinates: [  0.826748900000000,  0.326748900000000,  0.173251100000000 ]    mass: 24.305000  - symbol: Mg # 20    coordinates: [  0.673251100000000,  0.673251100000000,  0.673251100000000 ]    mass: 24.305000  - symbol: Ca # 21    coordinates: [  0.686670980000000,  0.813329020000000,  0.186670980000000 ]    mass: 40.078000  - symbol: Ca # 22    coordinates: [  0.813329020000000,  0.186670980000000,  0.686670980000000 ]    mass: 40.078000  - symbol: Ca # 23    coordinates: [  0.186670980000000,  0.686670980000000,  0.813329020000000 ]    mass: 40.078000  - symbol: Ca # 24    coordinates: [  0.313329020000000,  0.313329020000000,  0.313329020000000 ]    mass: 40.078000  - symbol: Ni # 25    coordinates: [  0.956642690000000,  0.543357310000000,  0.456642690000000 ]    mass: 58.693400  - symbol: Ni # 26    coordinates: [  0.543357310000000,  0.456642690000000,  0.956642690000000 ]    mass: 58.693400  - symbol: Ni # 27    coordinates: [  0.456642690000000,  0.956642690000000,  0.543357310000000 ]    mass: 58.693400  - symbol: Ni # 28    coordinates: [  0.043357310000000,  0.043357310000000,  0.043357310000000 ]    mass: 58.693400  reciprocal_lattice: # without 2pi  - [     0.150495098247482,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.150495098247482,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.150495098247482 ] # c*unit_cell:  lattice:  - [     6.644734690000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.644734690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.644734690000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.455708060000000,  0.443865110000000,  0.737322940000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.955708060000000,  0.056134890000000,  0.262677060000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.544291940000000,  0.943865110000000,  0.762677060000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.056134890000000,  0.262677060000000,  0.955708060000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.762677060000000,  0.544291940000000,  0.943865110000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.262677060000000,  0.955708060000000,  0.056134890000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.443865110000000,  0.737322940000000,  0.455708060000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.737322940000000,  0.455708060000000,  0.443865110000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.943865110000000,  0.762677060000000,  0.544291940000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.556134890000000,  0.237322940000000,  0.044291940000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.237322940000000,  0.044291940000000,  0.556134890000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.044291940000000,  0.556134890000000,  0.237322940000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.905679970000000,  0.905679970000000,  0.905679970000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.594320030000000,  0.094320030000000,  0.405679970000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.405679970000000,  0.594320030000000,  0.094320030000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.094320030000000,  0.405679970000000,  0.594320030000000 ]    mass: 1.007940    reduced_to: 16  - symbol: Mg # 17    coordinates: [  0.326748900000000,  0.173251100000000,  0.826748900000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 18    coordinates: [  0.173251100000000,  0.826748900000000,  0.326748900000000 ]    mass: 24.305000    reduced_to: 18  - symbol: Mg # 19    coordinates: [  0.826748900000000,  0.326748900000000,  0.173251100000000 ]    mass: 24.305000    reduced_to: 19  - symbol: Mg # 20    coordinates: [  0.673251100000000,  0.673251100000000,  0.673251100000000 ]    mass: 24.305000    reduced_to: 20  - symbol: Ca # 21    coordinates: [  0.686670980000000,  0.813329020000000,  0.186670980000000 ]    mass: 40.078000    reduced_to: 21  - symbol: Ca # 22    coordinates: [  0.813329020000000,  0.186670980000000,  0.686670980000000 ]    mass: 40.078000    reduced_to: 22  - symbol: Ca # 23    coordinates: [  0.186670980000000,  0.686670980000000,  0.813329020000000 ]    mass: 40.078000    reduced_to: 23  - symbol: Ca # 24    coordinates: [  0.313329020000000,  0.313329020000000,  0.313329020000000 ]    mass: 40.078000    reduced_to: 24  - symbol: Ni # 25    coordinates: [  0.956642690000000,  0.543357310000000,  0.456642690000000 ]    mass: 58.693400    reduced_to: 25  - symbol: Ni # 26    coordinates: [  0.543357310000000,  0.456642690000000,  0.956642690000000 ]    mass: 58.693400    reduced_to: 26  - symbol: Ni # 27    coordinates: [  0.456642690000000,  0.956642690000000,  0.543357310000000 ]    mass: 58.693400    reduced_to: 27  - symbol: Ni # 28    coordinates: [  0.043357310000000,  0.043357310000000,  0.043357310000000 ]    mass: 58.693400    reduced_to: 28supercell:  lattice:  - [     6.644734690000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.644734690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.644734690000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.455708060000000,  0.443865110000000,  0.737322940000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.955708060000000,  0.056134890000000,  0.262677060000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.544291940000000,  0.943865110000000,  0.762677060000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.056134890000000,  0.262677060000000,  0.955708060000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.762677060000000,  0.544291940000000,  0.943865110000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.262677060000000,  0.955708060000000,  0.056134890000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.443865110000000,  0.737322940000000,  0.455708060000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.737322940000000,  0.455708060000000,  0.443865110000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.943865110000000,  0.762677060000000,  0.544291940000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.556134890000000,  0.237322940000000,  0.044291940000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.237322940000000,  0.044291940000000,  0.556134890000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.044291940000000,  0.556134890000000,  0.237322940000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.905679970000000,  0.905679970000000,  0.905679970000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.594320030000000,  0.094320030000000,  0.405679970000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.405679970000000,  0.594320030000000,  0.094320030000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.094320030000000,  0.405679970000000,  0.594320030000000 ]    mass: 1.007940    reduced_to: 16  - symbol: Mg # 17    coordinates: [  0.326748900000000,  0.173251100000000,  0.826748900000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 18    coordinates: [  0.173251100000000,  0.826748900000000,  0.326748900000000 ]    mass: 24.305000    reduced_to: 18  - symbol: Mg # 19    coordinates: [  0.826748900000000,  0.326748900000000,  0.173251100000000 ]    mass: 24.305000    reduced_to: 19  - symbol: Mg # 20    coordinates: [  0.673251100000000,  0.673251100000000,  0.673251100000000 ]    mass: 24.305000    reduced_to: 20  - symbol: Ca # 21    coordinates: [  0.686670980000000,  0.813329020000000,  0.186670980000000 ]    mass: 40.078000    reduced_to: 21  - symbol: Ca # 22    coordinates: [  0.813329020000000,  0.186670980000000,  0.686670980000000 ]    mass: 40.078000    reduced_to: 22  - symbol: Ca # 23    coordinates: [  0.186670980000000,  0.686670980000000,  0.813329020000000 ]    mass: 40.078000    reduced_to: 23  - symbol: Ca # 24    coordinates: [  0.313329020000000,  0.313329020000000,  0.313329020000000 ]    mass: 40.078000    reduced_to: 24  - symbol: Ni # 25    coordinates: [  0.956642690000000,  0.543357310000000,  0.456642690000000 ]    mass: 58.693400    reduced_to: 25  - symbol: Ni # 26    coordinates: [  0.543357310000000,  0.456642690000000,  0.956642690000000 ]    mass: 58.693400    reduced_to: 26  - symbol: Ni # 27    coordinates: [  0.456642690000000,  0.956642690000000,  0.543357310000000 ]    mass: 58.693400    reduced_to: 27  - symbol: Ni # 28    coordinates: [  0.043357310000000,  0.043357310000000,  0.043357310000000 ]    mass: 58.693400    reduced_to: 28born_effective_charge:- # 1 (H)  - [ -0.414073500000000,  0.052595140000000, -0.122709570000000 ]  - [  0.063953630000000, -0.485162780000000,  0.003972410000000 ]  - [ -0.159086100000000, -0.020727370000000, -0.685644850000000 ]- # 2 (H)  - [ -0.414073500000000, -0.052595140000000,  0.122709570000000 ]  - [ -0.063953630000000, -0.485162780000000,  0.003972410000000 ]  - [  0.159086100000000, -0.020727370000000, -0.685644850000000 ]- # 3 (H)  - [ -0.414073500000000, -0.052595140000000, -0.122709570000000 ]  - [ -0.063953630000000, -0.485162780000000, -0.003972410000000 ]  - [ -0.159086100000000,  0.020727370000000, -0.685644850000000 ]- # 4 (H)  - [ -0.485162780000000,  0.003972410000000, -0.063953630000000 ]  - [ -0.020727370000000, -0.685644850000000,  0.159086100000000 ]  - [ -0.052595140000000,  0.122709570000000, -0.414073500000000 ]- # 5 (H)  - [ -0.685644850000000, -0.159086100000000,  0.020727370000000 ]  - [ -0.122709570000000, -0.414073500000000, -0.052595140000000 ]  - [ -0.003972410000000, -0.063953630000000, -0.485162780000000 ]- # 6 (H)  - [ -0.685644850000000,  0.159086100000000, -0.020727370000000 ]  - [  0.122709570000000, -0.414073500000000, -0.052595140000000 ]  - [  0.003972410000000, -0.063953630000000, -0.485162780000000 ]- # 7 (H)  - [ -0.485162780000000,  0.003972410000000,  0.063953630000000 ]  - [ -0.020727370000000, -0.685644850000000, -0.159086100000000 ]  - [  0.052595140000000, -0.122709570000000, -0.414073500000000 ]- # 8 (H)  - [ -0.685644850000000, -0.159086100000000, -0.020727370000000 ]  - [ -0.122709570000000, -0.414073500000000,  0.052595140000000 ]  - [  0.003972410000000,  0.063953630000000, -0.485162780000000 ]- # 9 (H)  - [ -0.485162780000000, -0.003972410000000, -0.063953630000000 ]  - [  0.020727370000000, -0.685644850000000, -0.159086100000000 ]  - [ -0.052595140000000, -0.122709570000000, -0.414073500000000 ]- # 10 (H)  - [ -0.485162780000000, -0.003972410000000,  0.063953630000000 ]  - [  0.020727370000000, -0.685644850000000,  0.159086100000000 ]  - [  0.052595140000000,  0.122709570000000, -0.414073500000000 ]- # 11 (H)  - [ -0.685644850000000,  0.159086100000000,  0.020727370000000 ]  - [  0.122709570000000, -0.414073500000000,  0.052595140000000 ]  - [ -0.003972410000000,  0.063953630000000, -0.485162780000000 ]- # 12 (H)  - [ -0.414073500000000,  0.052595140000000,  0.122709570000000 ]  - [  0.063953630000000, -0.485162780000000, -0.003972410000000 ]  - [  0.159086100000000,  0.020727370000000, -0.685644850000000 ]- # 13 (H)  - [ -0.680006340000000, -0.204916490000000, -0.170524130000000 ]  - [ -0.170524130000000, -0.680006340000000, -0.204916490000000 ]  - [ -0.204916490000000, -0.170524130000000, -0.680006340000000 ]- # 14 (H)  - [ -0.680006340000000, -0.204916490000000,  0.170524130000000 ]  - [ -0.170524130000000, -0.680006340000000,  0.204916490000000 ]  - [  0.204916490000000,  0.170524130000000, -0.680006340000000 ]- # 15 (H)  - [ -0.680006340000000,  0.204916490000000,  0.170524130000000 ]  - [  0.170524130000000, -0.680006340000000, -0.204916490000000 ]  - [  0.204916490000000, -0.170524130000000, -0.680006340000000 ]- # 16 (H)  - [ -0.680006340000000,  0.204916490000000, -0.170524130000000 ]  - [  0.170524130000000, -0.680006340000000,  0.204916490000000 ]  - [ -0.204916490000000,  0.170524130000000, -0.680006340000000 ]- # 17 (Mg)  - [  1.839513340000000,  0.260020160000000, -0.097463130000000 ]  - [  0.097463130000000,  1.839513340000000,  0.260020160000000 ]  - [ -0.260020160000000,  0.097463130000000,  1.839513340000000 ]- # 18 (Mg)  - [  1.839513340000000,  0.260020160000000,  0.097463130000000 ]  - [  0.097463130000000,  1.839513340000000, -0.260020160000000 ]  - [  0.260020160000000, -0.097463130000000,  1.839513340000000 ]- # 19 (Mg)  - [  1.839513340000000, -0.260020160000000,  0.097463130000000 ]  - [ -0.097463130000000,  1.839513340000000,  0.260020160000000 ]  - [  0.260020160000000,  0.097463130000000,  1.839513340000000 ]- # 20 (Mg)  - [  1.839513340000000, -0.260020160000000, -0.097463130000000 ]  - [ -0.097463130000000,  1.839513340000000, -0.260020160000000 ]  - [ -0.260020160000000, -0.097463130000000,  1.839513340000000 ]- # 21 (Ca)  - [  2.272811770000000,  0.017666850000000, -0.053545950000000 ]  - [  0.053545940000000,  2.272811770000000,  0.017666850000000 ]  - [ -0.017666850000000,  0.053545950000000,  2.272811770000000 ]- # 22 (Ca)  - [  2.272811770000000,  0.017666850000000,  0.053545950000000 ]  - [  0.053545940000000,  2.272811770000000, -0.017666850000000 ]  - [  0.017666850000000, -0.053545950000000,  2.272811770000000 ]- # 23 (Ca)  - [  2.272811770000000, -0.017666850000000,  0.053545950000000 ]  - [ -0.053545940000000,  2.272811770000000,  0.017666850000000 ]  - [  0.017666850000000,  0.053545950000000,  2.272811770000000 ]- # 24 (Ca)  - [  2.272811770000000, -0.017666850000000, -0.053545950000000 ]  - [ -0.053545940000000,  2.272811770000000, -0.017666850000000 ]  - [ -0.017666850000000, -0.053545950000000,  2.272811770000000 ]- # 25 (Ni)  - [ -1.847437630000000, -0.029816670000000,  0.156136060000000 ]  - [ -0.156136060000000, -1.847437630000000, -0.029816670000000 ]  - [  0.029816670000000, -0.156136060000000, -1.847437630000000 ]- # 26 (Ni)  - [ -1.847437630000000, -0.029816670000000, -0.156136060000000 ]  - [ -0.156136060000000, -1.847437630000000,  0.029816670000000 ]  - [ -0.029816670000000,  0.156136060000000, -1.847437630000000 ]- # 27 (Ni)  - [ -1.847437630000000,  0.029816670000000, -0.156136060000000 ]  - [  0.156136060000000, -1.847437630000000, -0.029816670000000 ]  - [ -0.029816670000000, -0.156136060000000, -1.847437630000000 ]- # 28 (Ni)  - [ -1.847437630000000,  0.029816670000000,  0.156136060000000 ]  - [  0.156136060000000, -1.847437630000000,  0.029816670000000 ]  - [  0.029816670000000,  0.156136060000000, -1.847437630000000 ]dielectric_constant:  - [  7.421118540000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  7.421118540000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.421118540000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0263273800000000, -0.0083815700000000, -0.0262500000000000 ]  - [   0.0002696100000000, -0.0000560900000000, -0.0005008500000000 ]  - [  -0.0001135200000000, -0.0000906300000000, -0.0005871800000000 ]  - [  -0.0000608800000000, -0.0007431200000000,  0.0003075700000000 ]  - [   0.0028939500000000,  0.0009065600000000,  0.0030305200000000 ]  - [  -0.0003239600000000,  0.0001089700000000, -0.0000489900000000 ]  - [   0.0000684100000000,  0.0004066400000000,  0.0002901800000000 ]  - [   0.0013142400000000,  0.0002903000000000, -0.0003074200000000 ]  - [   0.0002382400000000, -0.0006126000000000, -0.0001100600000000 ]  - [   0.0000940300000000,  0.0005925400000000,  0.0009002600000000 ]  - [   0.0006448200000000, -0.0003080300000000, -0.0001107900000000 ]  - [  -0.0000293000000000, -0.0001108000000000,  0.0006709600000000 ]  - [   0.0001037900000000, -0.0001452000000000, -0.0001586100000000 ]  - [   0.0002205100000000,  0.0000894600000000, -0.0001043900000000 ]  - [   0.0004592100000000, -0.0009452300000000, -0.0006723300000000 ]  - [   0.0020122400000000, -0.0003742000000000,  0.0011858100000000 ]  - [   0.0018032300000000,  0.0044367800000000, -0.0009106000000000 ]  - [   0.0000960100000000, -0.0001180400000000, -0.0001672800000000 ]  - [  -0.0002831200000000,  0.0001362000000000,  0.0003163100000000 ]  - [   0.0039873800000000,  0.0033806800000000,  0.0002366800000000 ]  - [   0.0006981900000000, -0.0002957000000000,  0.0004201300000000 ]  - 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