# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/461a9cc7-5da6-4921-85df-31af073aa367/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 BaAlH5 / Pna2_1 (33) / materials id 644097](https://mdr.nims.go.jp/datasets/8d4d2bda-4b38-490f-b794-f5b03ed49d50) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.917732960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.925615060000000, 0.000000000000000 ] # b - 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symbol: H # 112 coordinates: [ 0.212081450000000, 0.728727150000000, 0.889912165000000 ] mass: 1.007940 reduced_to: 109born_effective_charge:- # 1 (Ba) - [ 2.748738090000000, -0.367774470000000, -0.042911550000000 ] - [ -0.368143660000000, 2.569925000000000, -0.106347510000000 ] - [ -0.018016710000000, -0.118467120000000, 2.605164730000000 ]- # 2 (Ba) - [ 2.748738090000000, -0.367774470000000, 0.042911550000000 ] - [ -0.368143660000000, 2.569925000000000, 0.106347510000000 ] - [ 0.018016710000000, 0.118467120000000, 2.605164730000000 ]- # 3 (Ba) - [ 2.748738090000000, 0.367774470000000, 0.042911550000000 ] - [ 0.368143660000000, 2.569925000000000, -0.106347510000000 ] - [ 0.018016710000000, -0.118467120000000, 2.605164730000000 ]- # 4 (Ba) - [ 2.748738090000000, 0.367774470000000, -0.042911550000000 ] - [ 0.368143660000000, 2.569925000000000, 0.106347510000000 ] - [ -0.018016710000000, 0.118467120000000, 2.605164730000000 ]- # 5 (Al) - [ 1.995293370000000, -0.221350300000000, -0.074058390000000 ] - [ -0.141450150000000, 2.166077600000000, 0.044960660000000 ] - [ 0.055716470000000, -0.227082890000000, 2.466469100000000 ]- # 6 (Al) - [ 1.995293370000000, -0.221350300000000, 0.074058390000000 ] - [ -0.141450150000000, 2.166077600000000, -0.044960660000000 ] - [ -0.055716470000000, 0.227082890000000, 2.466469100000000 ]- # 7 (Al) - [ 1.995293370000000, 0.221350300000000, 0.074058390000000 ] - [ 0.141450150000000, 2.166077600000000, 0.044960660000000 ] - [ -0.055716470000000, -0.227082890000000, 2.466469100000000 ]- # 8 (Al) - [ 1.995293370000000, 0.221350300000000, -0.074058390000000 ] - [ 0.141450150000000, 2.166077600000000, -0.044960660000000 ] - [ 0.055716470000000, 0.227082890000000, 2.466469100000000 ]- # 9 (H) - [ -0.833882110000000, 0.074817440000000, 0.129122630000000 ] - [ 0.096755510000000, -1.079089430000000, -0.357389480000000 ] - [ 0.160561840000000, -0.339873420000000, -1.211708250000000 ]- # 10 (H) - [ -0.833882110000000, 0.074817440000000, -0.129122630000000 ] - [ 0.096755510000000, -1.079089430000000, 0.357389480000000 ] - [ -0.160561840000000, 0.339873420000000, -1.211708250000000 ]- # 11 (H) - [ -0.833882110000000, -0.074817440000000, -0.129122630000000 ] - [ -0.096755510000000, -1.079089430000000, -0.357389480000000 ] - [ -0.160561840000000, -0.339873420000000, -1.211708250000000 ]- # 12 (H) - [ -0.833882110000000, -0.074817440000000, 0.129122630000000 ] - [ -0.096755510000000, -1.079089430000000, 0.357389480000000 ] - [ 0.160561840000000, 0.339873420000000, -1.211708250000000 ]- # 13 (H) - [ -0.942761670000000, -0.124806950000000, 0.001206700000000 ] - [ -0.057931660000000, -1.133986600000000, -0.071482690000000 ] - [ 0.006623580000000, 0.022629340000000, -0.887341930000000 ]- # 14 (H) - [ -0.942761670000000, -0.124806950000000, -0.001206700000000 ] - [ -0.057931660000000, -1.133986600000000, 0.071482690000000 ] - [ -0.006623580000000, -0.022629340000000, -0.887341930000000 ]- # 15 (H) - [ -0.942761670000000, 0.124806950000000, -0.001206700000000 ] - [ 0.057931660000000, -1.133986600000000, -0.071482690000000 ] - [ -0.006623580000000, 0.022629340000000, -0.887341930000000 ]- # 16 (H) - [ -0.942761670000000, 0.124806950000000, 0.001206700000000 ] - [ 0.057931660000000, -1.133986600000000, 0.071482690000000 ] - [ 0.006623580000000, -0.022629340000000, -0.887341930000000 ]- # 17 (H) - [ -0.931925080000000, -0.044361930000000, 0.055771830000000 ] - [ -0.010763160000000, -0.854248300000000, 0.089806210000000 ] - [ 0.054006530000000, 0.104288820000000, -0.984661370000000 ]- # 18 (H) - [ -0.931925080000000, -0.044361930000000, -0.055771830000000 ] - [ -0.010763160000000, -0.854248300000000, -0.089806210000000 ] - [ -0.054006530000000, -0.104288820000000, -0.984661370000000 ]- # 19 (H) - [ -0.931925080000000, 0.044361930000000, -0.055771830000000 ] - [ 0.010763160000000, -0.854248300000000, 0.089806210000000 ] - [ -0.054006530000000, 0.104288820000000, -0.984661370000000 ]- # 20 (H) - [ -0.931925080000000, 0.044361930000000, 0.055771830000000 ] - [ 0.010763160000000, -0.854248300000000, -0.089806210000000 ] - [ 0.054006530000000, -0.104288820000000, -0.984661370000000 ]- # 21 (H) - [ -1.049017630000000, -0.038225040000000, 0.008550390000000 ] - [ 0.128784550000000, -0.756964380000000, -0.059796230000000 ] - [ 0.027975030000000, -0.094112970000000, -0.983676800000000 ]- # 22 (H) - [ -1.049017630000000, -0.038225040000000, -0.008550390000000 ] - [ 0.128784550000000, -0.756964380000000, 0.059796230000000 ] - [ -0.027975030000000, 0.094112970000000, -0.983676800000000 ]- # 23 (H) - [ -1.049017630000000, 0.038225040000000, -0.008550390000000 ] - [ -0.128784550000000, -0.756964380000000, -0.059796230000000 ] - [ -0.027975030000000, -0.094112970000000, -0.983676800000000 ]- # 24 (H) - [ -1.049017630000000, 0.038225040000000, 0.008550390000000 ] - [ -0.128784550000000, -0.756964380000000, 0.059796230000000 ] - [ 0.027975030000000, 0.094112970000000, -0.983676800000000 ]- # 25 (H) - [ -0.986444950000000, 0.061231050000000, -0.083834680000000 ] - [ 0.010967490000000, -0.911713910000000, -0.042487240000000 ] - [ -0.113398710000000, -0.052059420000000, -1.004245480000000 ]- # 26 (H) - [ -0.986444950000000, 0.061231050000000, 0.083834680000000 ] - [ 0.010967490000000, -0.911713910000000, 0.042487240000000 ] - [ 0.113398710000000, 0.052059420000000, -1.004245480000000 ]- # 27 (H) - [ -0.986444950000000, -0.061231050000000, 0.083834680000000 ] - [ -0.010967490000000, -0.911713910000000, -0.042487240000000 ] - [ 0.113398710000000, -0.052059420000000, -1.004245480000000 ]- # 28 (H) - [ -0.986444950000000, -0.061231050000000, -0.083834680000000 ] - [ -0.010967490000000, -0.911713910000000, 0.042487240000000 ] - [ -0.113398710000000, 0.052059420000000, -1.004245480000000 ]dielectric_constant: - [ 5.393836070000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.338063200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.418854680000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0417523200000000, -0.0056691300000000, -0.0075426000000000 ] - 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