# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0657b2ce-fc99-48b9-90c1-c21b7248d799/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 NaGaH4 / Cmcm (63) / materials id 23918](https://mdr.nims.go.jp/datasets/d5ad8e30-0646-489d-bfb7-80683180a4ce) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Na # 9 coordinates: [ 0.657920310000000, 0.342079690000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.342079690000000, 0.657920310000000, 0.750000000000000 ] mass: 22.989769 - symbol: Ga # 11 coordinates: [ 0.156318150000000, 0.843681850000000, 0.250000000000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.843681850000000, 0.156318150000000, 0.750000000000000 ] mass: 69.723000 reciprocal_lattice: # without 2pi - [ 0.147290944093504, -0.161388355854979, 0.000000000000000 ] # a* - [ 0.147290944093504, 0.161388355854979, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.143862311706281 ] # c*unit_cell: lattice: - [ 6.789283660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.196233890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.951090860000000 ] # c points: - symbol: H # 1 coordinates: [ 0.688087230000000, 0.503624270000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 1 - 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symbol: Na # 20 coordinates: [ 0.500000000000000, 0.157920310000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 18 - symbol: Ga # 21 coordinates: [ 0.000000000000000, 0.843681850000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.000000000000000, 0.156318150000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 22 - symbol: Ga # 23 coordinates: [ 0.500000000000000, 0.343681850000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.500000000000000, 0.656318150000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 22supercell: lattice: - [ 13.578567319999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.392467780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.951090860000000 ] # c points: - symbol: H # 1 coordinates: [ 0.344043615000000, 0.251812135000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.844043615000000, 0.251812135000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 1 - 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symbol: H # 39 coordinates: [ 0.405956385000000, 0.998187865000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 40 coordinates: [ 0.905956385000000, 0.998187865000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 41 coordinates: [ 0.405956385000000, 0.001812135000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 42 coordinates: [ 0.905956385000000, 0.001812135000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 43 coordinates: [ 0.405956385000000, 0.501812135000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 44 coordinates: [ 0.905956385000000, 0.501812135000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 45 coordinates: [ 0.094043615000000, 0.498187865000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 46 coordinates: [ 0.594043615000000, 0.498187865000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 47 coordinates: [ 0.094043615000000, 0.998187865000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 48 coordinates: [ 0.594043615000000, 0.998187865000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 49 coordinates: [ 0.250000000000000, 0.094324150000000, 0.431245840000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 50 coordinates: [ 0.750000000000000, 0.094324150000000, 0.431245840000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 51 coordinates: [ 0.250000000000000, 0.594324150000000, 0.431245840000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 52 coordinates: [ 0.750000000000000, 0.594324150000000, 0.431245840000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 53 coordinates: [ 0.250000000000000, 0.405675850000000, 0.931245840000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 54 coordinates: [ 0.750000000000000, 0.405675850000000, 0.931245840000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 55 coordinates: [ 0.250000000000000, 0.905675850000000, 0.931245840000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 56 coordinates: [ 0.750000000000000, 0.905675850000000, 0.931245840000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 57 coordinates: [ 0.250000000000000, 0.094324150000000, 0.068754160000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 58 coordinates: [ 0.750000000000000, 0.094324150000000, 0.068754160000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 59 coordinates: [ 0.250000000000000, 0.594324150000000, 0.068754160000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 60 coordinates: [ 0.750000000000000, 0.594324150000000, 0.068754160000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 61 coordinates: [ 0.250000000000000, 0.405675850000000, 0.568754160000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 62 coordinates: [ 0.750000000000000, 0.405675850000000, 0.568754160000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 63 coordinates: [ 0.250000000000000, 0.905675850000000, 0.568754160000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 64 coordinates: [ 0.750000000000000, 0.905675850000000, 0.568754160000000 ] mass: 1.007940 reduced_to: 29 - symbol: Na # 65 coordinates: [ 0.000000000000000, 0.171039845000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.500000000000000, 0.171039845000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.000000000000000, 0.671039845000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.500000000000000, 0.671039845000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.000000000000000, 0.328960155000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.500000000000000, 0.328960155000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.000000000000000, 0.828960155000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.500000000000000, 0.828960155000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.250000000000000, 0.421039845000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 74 coordinates: [ 0.750000000000000, 0.421039845000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 75 coordinates: [ 0.250000000000000, 0.921039845000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 76 coordinates: [ 0.750000000000000, 0.921039845000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 77 coordinates: [ 0.250000000000000, 0.078960155000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 78 coordinates: [ 0.750000000000000, 0.078960155000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 79 coordinates: [ 0.250000000000000, 0.578960155000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 80 coordinates: [ 0.750000000000000, 0.578960155000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Ga # 81 coordinates: [ 0.000000000000000, 0.421840925000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 82 coordinates: [ 0.500000000000000, 0.421840925000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 83 coordinates: [ 0.000000000000000, 0.921840925000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 84 coordinates: [ 0.500000000000000, 0.921840925000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 85 coordinates: [ 0.000000000000000, 0.078159075000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 86 coordinates: [ 0.500000000000000, 0.078159075000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 87 coordinates: [ 0.000000000000000, 0.578159075000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 88 coordinates: [ 0.500000000000000, 0.578159075000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 89 coordinates: [ 0.250000000000000, 0.171840925000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 90 coordinates: [ 0.750000000000000, 0.171840925000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 91 coordinates: [ 0.250000000000000, 0.671840925000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 92 coordinates: [ 0.750000000000000, 0.671840925000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 81 - symbol: Ga # 93 coordinates: [ 0.250000000000000, 0.328159075000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 94 coordinates: [ 0.750000000000000, 0.328159075000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 95 coordinates: [ 0.250000000000000, 0.828159075000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 96 coordinates: [ 0.750000000000000, 0.828159075000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 85born_effective_charge:- # 1 (H) - [ -0.725476340000000, 0.168455100000000, 0.000000000000000 ] - [ 0.162637460000000, -0.611492970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.380741400000000 ]- # 2 (H) - [ -0.725476340000000, 0.168455100000000, 0.000000000000000 ] - [ 0.162637460000000, -0.611492970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.380741400000000 ]- # 3 (H) - [ -0.725476340000000, -0.168455100000000, 0.000000000000000 ] - [ -0.162637460000000, -0.611492970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.380741400000000 ]- # 4 (H) - [ -0.725476340000000, -0.168455100000000, 0.000000000000000 ] - [ -0.162637460000000, -0.611492970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.380741400000000 ]- # 5 (H) - [ -0.438911230000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.627995820000000, 0.159014540000000 ] - [ -0.000000000000000, 0.199807820000000, -0.784271450000000 ]- # 6 (H) - [ -0.438911230000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.627995820000000, -0.159014540000000 ] - [ 0.000000000000000, -0.199807820000000, -0.784271450000000 ]- # 7 (H) - [ -0.438911230000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.627995820000000, -0.159014540000000 ] - [ 0.000000000000000, -0.199807820000000, -0.784271450000000 ]- # 8 (H) - [ -0.438911230000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.627995820000000, 0.159014540000000 ] - [ -0.000000000000000, 0.199807820000000, -0.784271450000000 ]- # 9 (Na) - [ 1.117004910000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.203846960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.072825960000000 ]- # 10 (Na) - [ 1.117004910000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.203846960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.072825960000000 ]- # 11 (Ga) - [ 1.211770240000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.275130620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.257199730000000 ]- # 12 (Ga) - [ 1.211770240000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.275130620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.257199730000000 ]dielectric_constant: - [ 3.186996120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.313137350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.073843980000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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