# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/22beccfe-46b9-46c1-bd3b-1e5245255928/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 MgH2 / Pbcn (60) / materials id 569051](https://mdr.nims.go.jp/datasets/cd2b46b7-8334-49c6-a243-f7cc55acef3d) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.385292170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.471314869999999, 0.000000000000000 ] # b - 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symbol: H # 10 coordinates: [ 0.644461250000000, 0.519872930000000, 0.541531380000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.855538750000000, 0.519872930000000, 0.041531380000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.855538700000000, 0.980127190000000, 0.384069000000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.185690946457971, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.223647859538910, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.204568185557828 ] # c*unit_cell: lattice: - [ 5.385292170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.471314870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.888345650000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.920056970000000, 0.750000110000000, 0.712799620000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.420056970000000, 0.249999890000000, 0.712799620000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.579943030000000, 0.750000110000000, 0.212799620000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.079943030000000, 0.249999890000000, 0.212799620000000 ] mass: 24.305000 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.355538750000000, 0.480127070000000, 0.041531380000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.355538700000000, 0.019872810000000, 0.384069000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.144461250000000, 0.480127070000000, 0.541531380000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.644461300000000, 0.980127190000000, 0.884069000000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.144461300000000, 0.019872810000000, 0.884069000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.644461250000000, 0.519872930000000, 0.541531380000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.855538750000000, 0.519872930000000, 0.041531380000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.855538700000000, 0.980127190000000, 0.384069000000000 ] mass: 1.007940 reduced_to: 12supercell: lattice: - [ 10.770584339999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.413944609999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.776691300000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.460028485000000, 0.250000036666667, 0.356399810000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.960028485000000, 0.250000036666667, 0.356399810000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.460028485000000, 0.583333370000000, 0.356399810000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.960028485000000, 0.583333370000000, 0.356399810000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.460028485000000, 0.916666703333333, 0.356399810000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.960028485000000, 0.916666703333333, 0.356399810000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.460028485000000, 0.250000036666667, 0.856399810000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.960028485000000, 0.250000036666667, 0.856399810000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.460028485000000, 0.583333370000000, 0.856399810000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.960028485000000, 0.583333370000000, 0.856399810000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.460028485000000, 0.916666703333333, 0.856399810000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.960028485000000, 0.916666703333333, 0.856399810000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.210028485000000, 0.083333296666667, 0.356399810000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.710028485000000, 0.083333296666667, 0.356399810000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.210028485000000, 0.416666630000000, 0.356399810000000 ] mass: 24.305000 reduced_to: 13 - 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