# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b871a515-df0a-4a94-8754-a549f368a9ec/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 Na2H4Pd / I4/mmm (139) / materials id 643260](https://mdr.nims.go.jp/datasets/b760e70d-a92a-46a0-ac1d-26d3364e828c) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.589344575000000, 2.589344575000000, 3.222985860000000 ] # a - [ 2.589344575000000, -2.589344575000000, 3.222985860000000 ] # b - [ 2.589344575000000, 2.589344575000000, -3.222985860000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: H # 3 coordinates: [ 0.224327280000000, 0.224327280000000, 0.448654560000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.775672720000000, 0.775672720000000, 0.551345440000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.224327280000000, 0.775672720000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.775672720000000, 0.224327280000000, 0.000000000000000 ] mass: 1.007940 - symbol: Pd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.193099058668157, 0.155135648035390 ] # a* - [ 0.193099058668157, 0.000000000000000, 0.155135648035390 ] # b* - [ 0.193099058668157, 0.193099058668157, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.178689150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.178689150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.445971720000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: H # 5 coordinates: [ 0.224327280000000, 0.224327280000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.275672720000000, 0.275672720000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.275672720000000, 0.724327280000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.724327280000000, 0.275672720000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.724327280000000, 0.724327280000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 10 coordinates: [ 0.775672720000000, 0.775672720000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 11 coordinates: [ 0.775672720000000, 0.224327280000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 12 coordinates: [ 0.224327280000000, 0.775672720000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 8 - symbol: Pd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 13 - symbol: Pd # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 13supercell: lattice: - [ 10.357378300000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.357378300000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.891943440000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: H # 33 coordinates: [ 0.112163640000000, 0.112163640000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.612163640000000, 0.112163640000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.112163640000000, 0.612163640000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 33 - 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symbol: H # 90 coordinates: [ 0.612163640000000, 0.387836360000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 91 coordinates: [ 0.112163640000000, 0.887836360000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 92 coordinates: [ 0.612163640000000, 0.887836360000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 93 coordinates: [ 0.112163640000000, 0.387836360000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 94 coordinates: [ 0.612163640000000, 0.387836360000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 95 coordinates: [ 0.112163640000000, 0.887836360000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 96 coordinates: [ 0.612163640000000, 0.887836360000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: Pd # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97born_effective_charge:- # 1 (Na) - [ 0.996139610000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.996139610000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.036478410000000 ]- # 2 (Na) - [ 0.996139610000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.996139610000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.036478410000000 ]- # 3 (H) - 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[ 3.801962330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.801962330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.823033380000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0206283700000000, 0.0000000000000000, -0.0001639100000000 ] - [ 0.0012473400000000, 0.0000000000000000, 0.0000029100000000 ] - [ -0.0000160000000000, 0.0000000000000000, -0.0000011200000000 ] - [ 0.0001483400000000, 0.0000000000000000, 0.0000002100000000 ] - [ -0.0001619000000000, 0.0000000000000000, 0.0000001500000000 ] - [ 0.0001496600000000, 0.0000000000000000, 0.0000004600000000 ] - [ -0.0000095300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000015200000000, 0.0000000000000000, 0.0000002800000000 ] - [ 0.0009434000000000, -0.0017360400000000, -0.0003997200000000 ] - [ 0.0009377000000000, 0.0017185800000000, 0.0003998300000000 ] - [ 0.0009434000000000, 0.0017360400000000, -0.0003997200000000 ] - 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