# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0361a0ab-ac66-4172-8158-0c5ec39b5e0e/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 / P4_2/mnm (136) / materials id 23710](https://mdr.nims.go.jp/datasets/2cb18663-55e1-413f-8819-63887550d29f) ## 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: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.469612860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.469612860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.006221720000000 ] # c points: - symbol: H # 1 coordinates: [ 0.195555220000000, 0.195555220000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.304444780000000, 0.695555220000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.804444780000000, 0.804444780000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.695555220000000, 0.304444780000000, 0.500000000000000 ] mass: 1.007940 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reciprocal_lattice: # without 2pi - [ 0.223733023714273, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.223733023714273, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.332643461840200 ] # c*unit_cell: lattice: - [ 4.469612860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.469612860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.006221720000000 ] # c points: - symbol: H # 1 coordinates: [ 0.195555220000000, 0.195555220000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.304444780000000, 0.695555220000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.804444780000000, 0.804444780000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.695555220000000, 0.304444780000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 6supercell: lattice: - [ 8.939225720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.939225720000000, 0.000000000000000 ] # b - 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symbol: Mg # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 61born_effective_charge:- # 1 (H) - [ -0.924057280000000, -0.215151350000000, 0.000000000000000 ] - [ -0.215151350000000, -0.924057280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.973043970000000 ]- # 2 (H) - [ -0.924057280000000, 0.215151350000000, 0.000000000000000 ] - [ 0.215151350000000, -0.924057280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.973043970000000 ]- # 3 (H) - [ -0.924057280000000, -0.215151350000000, 0.000000000000000 ] - [ -0.215151350000000, -0.924057280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.973043970000000 ]- # 4 (H) - [ -0.924057280000000, 0.215151350000000, 0.000000000000000 ] - [ 0.215151350000000, -0.924057280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.973043970000000 ]- # 5 (Mg) - [ 1.848114560000000, -0.117421470000000, 0.000000000000000 ] - 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