# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/16e47bba-a1d8-4e89-b878-862b9462d845/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 YbMgNiH4 / P2_13 (198) / materials id 643246](https://mdr.nims.go.jp/datasets/406474e8-d86b-4978-a162-f87cc43e03bf) ## 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: - [ 6.538261650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.538261650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.538261650000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.215251240000000, 0.715251240000000, 0.784748760000000 ] mass: 173.054000 - symbol: Yb # 2 coordinates: [ 0.715251240000000, 0.784748760000000, 0.215251240000000 ] mass: 173.054000 - symbol: Yb # 3 coordinates: [ 0.784748760000000, 0.215251240000000, 0.715251240000000 ] mass: 173.054000 - symbol: Yb # 4 coordinates: [ 0.284748760000000, 0.284748760000000, 0.284748760000000 ] mass: 173.054000 - symbol: Mg # 5 coordinates: [ 0.797766110000000, 0.297766110000000, 0.202233890000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.297766110000000, 0.202233890000000, 0.797766110000000 ] mass: 24.305000 - symbol: Mg # 7 coordinates: [ 0.202233890000000, 0.797766110000000, 0.297766110000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.702233890000000, 0.702233890000000, 0.702233890000000 ] mass: 24.305000 - symbol: Ni # 9 coordinates: [ 0.464928140000000, 0.964928140000000, 0.535071860000000 ] mass: 58.693400 - symbol: Ni # 10 coordinates: [ 0.964928140000000, 0.535071860000000, 0.464928140000000 ] mass: 58.693400 - symbol: Ni # 11 coordinates: [ 0.535071860000000, 0.464928140000000, 0.964928140000000 ] mass: 58.693400 - symbol: Ni # 12 coordinates: [ 0.035071860000000, 0.035071860000000, 0.035071860000000 ] mass: 58.693400 - symbol: H # 13 coordinates: [ 0.604571620000000, 0.104571620000000, 0.395428380000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.104571620000000, 0.395428380000000, 0.604571620000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.395428380000000, 0.604571620000000, 0.104571620000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.895428380000000, 0.895428380000000, 0.895428380000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.265850920000000, 0.972458770000000, 0.042119180000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.957880820000000, 0.765850920000000, 0.527541230000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.472458770000000, 0.457880820000000, 0.734149080000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.765850920000000, 0.527541230000000, 0.957880820000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.457880820000000, 0.734149080000000, 0.472458770000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.972458770000000, 0.042119180000000, 0.265850920000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.734149080000000, 0.472458770000000, 0.457880820000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.042119180000000, 0.265850920000000, 0.972458770000000 ] mass: 1.007940 - symbol: H # 25 coordinates: [ 0.527541230000000, 0.957880820000000, 0.765850920000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.234149080000000, 0.027541230000000, 0.542119180000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.542119180000000, 0.234149080000000, 0.027541230000000 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.027541230000000, 0.542119180000000, 0.234149080000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.152945852205226, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.152945852205226, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.152945852205226 ] # c*unit_cell: lattice: - [ 6.538261650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.538261650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.538261650000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.215251240000000, 0.715251240000000, 0.784748760000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.715251240000000, 0.784748760000000, 0.215251240000000 ] mass: 173.054000 reduced_to: 2 - symbol: Yb # 3 coordinates: [ 0.784748760000000, 0.215251240000000, 0.715251240000000 ] mass: 173.054000 reduced_to: 3 - symbol: Yb # 4 coordinates: [ 0.284748760000000, 0.284748760000000, 0.284748760000000 ] mass: 173.054000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.797766110000000, 0.297766110000000, 0.202233890000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.297766110000000, 0.202233890000000, 0.797766110000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.202233890000000, 0.797766110000000, 0.297766110000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.702233890000000, 0.702233890000000, 0.702233890000000 ] mass: 24.305000 reduced_to: 8 - symbol: Ni # 9 coordinates: [ 0.464928140000000, 0.964928140000000, 0.535071860000000 ] mass: 58.693400 reduced_to: 9 - symbol: Ni # 10 coordinates: [ 0.964928140000000, 0.535071860000000, 0.464928140000000 ] mass: 58.693400 reduced_to: 10 - symbol: Ni # 11 coordinates: [ 0.535071860000000, 0.464928140000000, 0.964928140000000 ] mass: 58.693400 reduced_to: 11 - symbol: Ni # 12 coordinates: [ 0.035071860000000, 0.035071860000000, 0.035071860000000 ] mass: 58.693400 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.604571620000000, 0.104571620000000, 0.395428380000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.104571620000000, 0.395428380000000, 0.604571620000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.395428380000000, 0.604571620000000, 0.104571620000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.895428380000000, 0.895428380000000, 0.895428380000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.265850920000000, 0.972458770000000, 0.042119180000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.957880820000000, 0.765850920000000, 0.527541230000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.472458770000000, 0.457880820000000, 0.734149080000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.765850920000000, 0.527541230000000, 0.957880820000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.457880820000000, 0.734149080000000, 0.472458770000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.972458770000000, 0.042119180000000, 0.265850920000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.734149080000000, 0.472458770000000, 0.457880820000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.042119180000000, 0.265850920000000, 0.972458770000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.527541230000000, 0.957880820000000, 0.765850920000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.234149080000000, 0.027541230000000, 0.542119180000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.542119180000000, 0.234149080000000, 0.027541230000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.027541230000000, 0.542119180000000, 0.234149080000000 ] mass: 1.007940 reduced_to: 28supercell: lattice: - [ 6.538261650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.538261650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.538261650000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.215251240000000, 0.715251240000000, 0.784748760000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.715251240000000, 0.784748760000000, 0.215251240000000 ] mass: 173.054000 reduced_to: 2 - symbol: Yb # 3 coordinates: [ 0.784748760000000, 0.215251240000000, 0.715251240000000 ] mass: 173.054000 reduced_to: 3 - symbol: Yb # 4 coordinates: [ 0.284748760000000, 0.284748760000000, 0.284748760000000 ] mass: 173.054000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.797766110000000, 0.297766110000000, 0.202233890000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.297766110000000, 0.202233890000000, 0.797766110000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.202233890000000, 0.797766110000000, 0.297766110000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.702233890000000, 0.702233890000000, 0.702233890000000 ] mass: 24.305000 reduced_to: 8 - symbol: Ni # 9 coordinates: [ 0.464928140000000, 0.964928140000000, 0.535071860000000 ] mass: 58.693400 reduced_to: 9 - symbol: Ni # 10 coordinates: [ 0.964928140000000, 0.535071860000000, 0.464928140000000 ] mass: 58.693400 reduced_to: 10 - symbol: Ni # 11 coordinates: [ 0.535071860000000, 0.464928140000000, 0.964928140000000 ] mass: 58.693400 reduced_to: 11 - symbol: Ni # 12 coordinates: [ 0.035071860000000, 0.035071860000000, 0.035071860000000 ] mass: 58.693400 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.604571620000000, 0.104571620000000, 0.395428380000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.104571620000000, 0.395428380000000, 0.604571620000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.395428380000000, 0.604571620000000, 0.104571620000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.895428380000000, 0.895428380000000, 0.895428380000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.265850920000000, 0.972458770000000, 0.042119180000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.957880820000000, 0.765850920000000, 0.527541230000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.472458770000000, 0.457880820000000, 0.734149080000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.765850920000000, 0.527541230000000, 0.957880820000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.457880820000000, 0.734149080000000, 0.472458770000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.972458770000000, 0.042119180000000, 0.265850920000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.734149080000000, 0.472458770000000, 0.457880820000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.042119180000000, 0.265850920000000, 0.972458770000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.527541230000000, 0.957880820000000, 0.765850920000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.234149080000000, 0.027541230000000, 0.542119180000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.542119180000000, 0.234149080000000, 0.027541230000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.027541230000000, 0.542119180000000, 0.234149080000000 ] mass: 1.007940 reduced_to: 28born_effective_charge:- # 1 (Yb) - [ 2.049711390000000, -0.077685850000000, 0.082674650000000 ] - [ -0.082674650000000, 2.049711390000000, 0.077685850000000 ] - [ 0.077685850000000, 0.082674650000000, 2.049711390000000 ]- # 2 (Yb) - [ 2.049711390000000, 0.077685850000000, -0.082674650000000 ] - [ 0.082674650000000, 2.049711390000000, 0.077685850000000 ] - [ -0.077685850000000, 0.082674650000000, 2.049711390000000 ]- # 3 (Yb) - [ 2.049711390000000, 0.077685850000000, 0.082674650000000 ] - [ 0.082674650000000, 2.049711390000000, -0.077685850000000 ] - [ 0.077685850000000, -0.082674650000000, 2.049711390000000 ]- # 4 (Yb) - [ 2.049711390000000, -0.077685850000000, -0.082674650000000 ] - [ -0.082674650000000, 2.049711390000000, -0.077685850000000 ] - [ -0.077685850000000, -0.082674650000000, 2.049711390000000 ]- # 5 (Mg) - [ 1.884043280000000, -0.138436510000000, 0.005620470000000 ] - [ -0.005620470000000, 1.884043280000000, 0.138436510000000 ] - [ 0.138436510000000, 0.005620470000000, 1.884043280000000 ]- # 6 (Mg) - [ 1.884043280000000, 0.138436510000000, -0.005620470000000 ] - [ 0.005620470000000, 1.884043280000000, 0.138436510000000 ] - [ -0.138436510000000, 0.005620470000000, 1.884043280000000 ]- # 7 (Mg) - [ 1.884043280000000, 0.138436510000000, 0.005620470000000 ] - [ 0.005620470000000, 1.884043280000000, -0.138436510000000 ] - [ 0.138436510000000, -0.005620470000000, 1.884043280000000 ]- # 8 (Mg) - [ 1.884043280000000, -0.138436510000000, -0.005620470000000 ] - [ -0.005620470000000, 1.884043280000000, -0.138436510000000 ] - [ -0.138436510000000, -0.005620470000000, 1.884043280000000 ]- # 9 (Ni) - [ -1.838585580000000, 0.101253060000000, -0.333007980000000 ] - [ 0.333007980000000, -1.838585580000000, -0.101253070000000 ] - [ -0.101253070000000, -0.333007980000000, -1.838585580000000 ]- # 10 (Ni) - [ -1.838585580000000, -0.101253060000000, 0.333007980000000 ] - [ -0.333007980000000, -1.838585580000000, -0.101253070000000 ] - [ 0.101253070000000, -0.333007980000000, -1.838585580000000 ]- # 11 (Ni) - [ -1.838585580000000, -0.101253060000000, -0.333007980000000 ] - [ -0.333007980000000, -1.838585580000000, 0.101253070000000 ] - [ -0.101253070000000, 0.333007980000000, -1.838585580000000 ]- # 12 (Ni) - [ -1.838585580000000, 0.101253060000000, 0.333007980000000 ] - [ 0.333007980000000, -1.838585580000000, 0.101253070000000 ] - [ 0.101253070000000, 0.333007980000000, -1.838585580000000 ]- # 13 (H) - [ -0.627065710000000, -0.230379560000000, 0.203119790000000 ] - [ -0.203119790000000, -0.627065710000000, 0.230379560000000 ] - [ 0.230379560000000, 0.203119790000000, -0.627065710000000 ]- # 14 (H) - [ -0.627065710000000, 0.230379560000000, -0.203119790000000 ] - [ 0.203119790000000, -0.627065710000000, 0.230379560000000 ] - [ -0.230379560000000, 0.203119790000000, -0.627065710000000 ]- # 15 (H) - [ -0.627065710000000, 0.230379560000000, 0.203119790000000 ] - [ 0.203119790000000, -0.627065710000000, -0.230379560000000 ] - [ 0.230379560000000, -0.203119790000000, -0.627065710000000 ]- # 16 (H) - [ -0.627065710000000, -0.230379560000000, -0.203119790000000 ] - [ -0.203119790000000, -0.627065710000000, -0.230379560000000 ] - [ -0.230379560000000, -0.203119790000000, -0.627065710000000 ]- # 17 (H) - [ -0.673693470000000, 0.057148520000000, -0.092847360000000 ] - [ 0.081870990000000, -0.360264080000000, -0.140334370000000 ] - [ -0.013519120000000, -0.158324030000000, -0.434145830000000 ]- # 18 (H) - [ -0.434145830000000, 0.013519120000000, -0.158324030000000 ] - [ 0.092847360000000, -0.673693470000000, -0.057148520000000 ] - [ -0.140334370000000, -0.081870990000000, -0.360264080000000 ]- # 19 (H) - [ -0.360264080000000, 0.140334370000000, -0.081870990000000 ] - [ 0.158324030000000, -0.434145830000000, -0.013519120000000 ] - [ -0.057148520000000, -0.092847360000000, -0.673693470000000 ]- # 20 (H) - [ -0.673693470000000, -0.057148520000000, 0.092847360000000 ] - [ -0.081870990000000, -0.360264080000000, -0.140334370000000 ] - [ 0.013519120000000, -0.158324030000000, -0.434145830000000 ]- # 21 (H) - [ -0.434145830000000, -0.013519120000000, 0.158324030000000 ] - [ -0.092847360000000, -0.673693470000000, -0.057148520000000 ] - [ 0.140334370000000, -0.081870990000000, -0.360264080000000 ]- # 22 (H) - [ -0.360264080000000, -0.140334370000000, 0.081870990000000 ] - [ -0.158324030000000, -0.434145830000000, -0.013519120000000 ] - [ 0.057148520000000, -0.092847360000000, -0.673693470000000 ]- # 23 (H) - [ -0.673693470000000, -0.057148520000000, -0.092847360000000 ] - [ -0.081870990000000, -0.360264080000000, 0.140334370000000 ] - [ -0.013519120000000, 0.158324030000000, -0.434145830000000 ]- # 24 (H) - [ -0.434145830000000, -0.013519120000000, -0.158324030000000 ] - [ -0.092847360000000, -0.673693470000000, 0.057148520000000 ] - [ -0.140334370000000, 0.081870990000000, -0.360264080000000 ]- # 25 (H) - [ -0.360264080000000, -0.140334370000000, -0.081870990000000 ] - [ -0.158324030000000, -0.434145830000000, 0.013519120000000 ] - [ -0.057148520000000, 0.092847360000000, -0.673693470000000 ]- # 26 (H) - [ -0.673693470000000, 0.057148520000000, 0.092847360000000 ] - [ 0.081870990000000, -0.360264080000000, 0.140334370000000 ] - [ 0.013519120000000, 0.158324030000000, -0.434145830000000 ]- # 27 (H) - [ -0.434145830000000, 0.013519120000000, 0.158324030000000 ] - [ 0.092847360000000, -0.673693470000000, 0.057148520000000 ] - [ 0.140334370000000, 0.081870990000000, -0.360264080000000 ]- # 28 (H) - [ -0.360264080000000, 0.140334370000000, 0.081870990000000 ] - [ 0.158324030000000, -0.434145830000000, 0.013519120000000 ] - [ 0.057148520000000, 0.092847360000000, -0.673693470000000 ]dielectric_constant: - [ 7.399877940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.399877940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.399877940000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0542270400000000, 0.0055855900000000, -0.0053977900000000 ] - [ 0.0044951900000000, 0.0000470800000000, -0.0005773100000000 ] - [ 0.0040056700000000, -0.0006019900000000, 0.0001317500000000 ] - [ -0.0021765600000000, -0.0001438400000000, 0.0000405700000000 ] - [ 0.0036746100000000, 0.0004319200000000, -0.0004491200000000 ] - [ -0.0043457300000000, 0.0006635600000000, 0.0009198400000000 ] - [ -0.0064027000000000, 0.0004997200000000, 0.0011260500000000 ] - [ 0.0232881600000000, -0.0010054400000000, -0.0005375000000000 ] - [ 0.0030536900000000, 0.0025064400000000, -0.0013519800000000 ] - [ 0.0042032800000000, 0.0007261800000000, 0.0006255200000000 ] - [ 0.0060499600000000, 0.0001966000000000, -0.0007561700000000 ] - [ 0.0018709100000000, -0.0011461400000000, -0.0010439000000000 ] - [ 0.0011530200000000, 0.0009287700000000, -0.0010852200000000 ] - [ 0.0018515200000000, -0.0004852000000000, 0.0011720200000000 ] - [ 0.0004594000000000, -0.0002316700000000, 0.0006628000000000 ] - [ 0.0022235600000000, -0.0009443900000000, -0.0001986600000000 ] - [ 0.0014257300000000, 0.0007150600000000, 0.0010424900000000 ] - [ 0.0030234400000000, -0.0012602400000000, 0.0028950000000000 ] - [ 0.0039487600000000, -0.0034515000000000, 0.0000320200000000 ] - [ -0.0025833700000000, -0.0016420000000000, 0.0005841200000000 ] - [ 0.0003836400000000, -0.0000331100000000, 0.0009400300000000 ] - [ 0.0009469100000000, 0.0000729600000000, -0.0005867200000000 ] - 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