# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/78e6c0cb-1d50-4914-92c6-43444bd7ff9a/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 Na3GaS3 / P2_1/c (14) / materials id 561130](https://mdr.nims.go.jp/datasets/5e2a1fce-dcf8-4fa2-9cc6-46162d53b29f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.542490780000000, 0.000000000000000, -0.072358070000000 ] # a - [ 0.000000000000000, 12.027327700000001, 0.000000000000000 ] # b - [ -1.139649190000000, 0.000000000000000, 7.541205590000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.515924880000000, 0.247800860000000, 0.996118320000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.740016650000000, 0.695952490000000, 0.549687690000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.515924880000000, 0.252199140000000, 0.496118320000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.975626900000000, 0.730374770000000, 0.420668700000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.869560710000000, 0.088425770000000, 0.390048720000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.130439290000000, 0.588425770000000, 0.109951280000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.254909100000000, 0.667407400000000, 0.506253430000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.484075120000000, 0.752199140000000, 0.003881680000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.259983350000000, 0.304047510000000, 0.450312310000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.130439290000000, 0.911574230000000, 0.609951280000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.024373100000000, 0.269625230000000, 0.579331300000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.745090900000000, 0.332592600000000, 0.493746570000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.740016650000000, 0.804047510000000, 0.049687690000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.259983350000000, 0.195952490000000, 0.950312310000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.694675500000000, 0.514679790000000, 0.082550120000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.869560710000000, 0.411574230000000, 0.890048720000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.305324500000000, 0.014679790000000, 0.417449880000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.694675500000000, 0.985320210000000, 0.582550120000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.024373100000000, 0.230374770000000, 0.079331300000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.254909100000000, 0.832592600000000, 0.006253430000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.484075120000000, 0.747800860000000, 0.503881680000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.305324500000000, 0.485320210000000, 0.917449880000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.745090900000000, 0.167407400000000, 0.993746570000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.975626900000000, 0.769625230000000, 0.920668700000000 ] mass: 22.989769 - symbol: Ga # 25 coordinates: [ 0.426053970000000, 0.494048660000000, 0.319126220000000 ] mass: 69.723000 - symbol: Ga # 26 coordinates: [ 0.934949750000000, 0.022546660000000, 0.813738070000000 ] mass: 69.723000 - symbol: Ga # 27 coordinates: [ 0.573946030000000, 0.505951340000000, 0.680873780000000 ] mass: 69.723000 - symbol: Ga # 28 coordinates: [ 0.426053970000000, 0.005951340000000, 0.819126220000000 ] mass: 69.723000 - symbol: Ga # 29 coordinates: [ 0.065050250000000, 0.522546660000000, 0.686261930000000 ] mass: 69.723000 - 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[ 0.000000000000000, 12.027327700000001, 0.000000000000000 ] # b - [ -1.139649190000000, 0.000000000000000, 7.541205590000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.515924880000000, 0.247800860000000, 0.996118320000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.740016650000000, 0.695952490000000, 0.549687690000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.515924880000000, 0.252199140000000, 0.496118320000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.975626900000000, 0.730374770000000, 0.420668700000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.869560710000000, 0.088425770000000, 0.390048720000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.130439290000000, 0.588425770000000, 0.109951280000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.254909100000000, 0.667407400000000, 0.506253430000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.484075120000000, 0.752199140000000, 0.003881680000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.259983350000000, 0.304047510000000, 0.450312310000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.130439290000000, 0.911574230000000, 0.609951280000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.024373100000000, 0.269625230000000, 0.579331300000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.745090900000000, 0.332592600000000, 0.493746570000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.740016650000000, 0.804047510000000, 0.049687690000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.259983350000000, 0.195952490000000, 0.950312310000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.694675500000000, 0.514679790000000, 0.082550120000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.869560710000000, 0.411574230000000, 0.890048720000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.305324500000000, 0.014679790000000, 0.417449880000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.694675500000000, 0.985320210000000, 0.582550120000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.024373100000000, 0.230374770000000, 0.079331300000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.254909100000000, 0.832592600000000, 0.006253430000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.484075120000000, 0.747800860000000, 0.503881680000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.305324500000000, 0.485320210000000, 0.917449880000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.745090900000000, 0.167407400000000, 0.993746570000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.975626900000000, 0.769625230000000, 0.920668700000000 ] mass: 22.989769 reduced_to: 24 - symbol: Ga # 25 coordinates: [ 0.426053970000000, 0.494048660000000, 0.319126220000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.934949750000000, 0.022546660000000, 0.813738070000000 ] mass: 69.723000 reduced_to: 26 - symbol: Ga # 27 coordinates: [ 0.573946030000000, 0.505951340000000, 0.680873780000000 ] mass: 69.723000 reduced_to: 27 - symbol: Ga # 28 coordinates: [ 0.426053970000000, 0.005951340000000, 0.819126220000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 29 coordinates: [ 0.065050250000000, 0.522546660000000, 0.686261930000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.934949750000000, 0.477453340000000, 0.313738070000000 ] mass: 69.723000 reduced_to: 30 - symbol: Ga # 31 coordinates: [ 0.065050250000000, 0.977453340000000, 0.186261930000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 32 coordinates: [ 0.573946030000000, 0.994048660000000, 0.180873780000000 ] mass: 69.723000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.130577540000000, 0.812451360000000, 0.265550050000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.651837310000000, 0.356187110000000, 0.808390820000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.599232660000000, 0.508199670000000, 0.383071740000000 ] mass: 32.065000 reduced_to: 35 - 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symbol: S # 45 coordinates: [ 0.869422460000000, 0.187548640000000, 0.734449950000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.888544680000000, 0.609980680000000, 0.111241400000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.651837310000000, 0.143812890000000, 0.308390820000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.599232660000000, 0.991800330000000, 0.883071740000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.888544680000000, 0.890019320000000, 0.611241400000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.111455320000000, 0.390019320000000, 0.888758600000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.107108190000000, 0.032664840000000, 0.914035770000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.348162690000000, 0.643812890000000, 0.191609180000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.620158150000000, 0.669146790000000, 0.807292810000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.111455320000000, 0.109980680000000, 0.388758600000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.348162690000000, 0.856187110000000, 0.691609180000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.379841850000000, 0.330853210000000, 0.192707190000000 ] mass: 32.065000 reduced_to: 56supercell: lattice: - [ 13.542490780000000, 0.000000000000000, -0.072358070000000 ] # a - [ 0.000000000000000, 12.027327700000001, 0.000000000000000 ] # b - [ -2.279298380000000, 0.000000000000000, 15.082411179999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.515924880000000, 0.247800860000000, 0.498059160000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.515924880000000, 0.247800860000000, 0.998059160000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.740016650000000, 0.695952490000000, 0.274843845000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.740016650000000, 0.695952490000000, 0.774843845000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.515924880000000, 0.252199140000000, 0.248059160000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.515924880000000, 0.252199140000000, 0.748059160000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.975626900000000, 0.730374770000000, 0.210334350000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.975626900000000, 0.730374770000000, 0.710334350000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.869560710000000, 0.088425770000000, 0.195024360000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.869560710000000, 0.088425770000000, 0.695024360000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.130439290000000, 0.588425770000000, 0.054975640000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.130439290000000, 0.588425770000000, 0.554975640000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.254909100000000, 0.667407400000000, 0.253126715000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.254909100000000, 0.667407400000000, 0.753126715000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.484075120000000, 0.752199140000000, 0.001940840000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.484075120000000, 0.752199140000000, 0.501940840000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.259983350000000, 0.304047510000000, 0.225156155000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.259983350000000, 0.304047510000000, 0.725156155000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.130439290000000, 0.911574230000000, 0.304975640000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.130439290000000, 0.911574230000000, 0.804975640000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.024373100000000, 0.269625230000000, 0.289665650000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.024373100000000, 0.269625230000000, 0.789665650000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.745090900000000, 0.332592600000000, 0.246873285000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.745090900000000, 0.332592600000000, 0.746873285000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.740016650000000, 0.804047510000000, 0.024843845000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.740016650000000, 0.804047510000000, 0.524843845000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.259983350000000, 0.195952490000000, 0.475156155000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.259983350000000, 0.195952490000000, 0.975156155000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 29 coordinates: [ 0.694675500000000, 0.514679790000000, 0.041275060000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.694675500000000, 0.514679790000000, 0.541275060000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.869560710000000, 0.411574230000000, 0.445024360000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.869560710000000, 0.411574230000000, 0.945024360000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 33 coordinates: [ 0.305324500000000, 0.014679790000000, 0.208724940000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.305324500000000, 0.014679790000000, 0.708724940000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.694675500000000, 0.985320210000000, 0.291275060000000 ] mass: 22.989769 reduced_to: 35 - symbol: Na # 36 coordinates: [ 0.694675500000000, 0.985320210000000, 0.791275060000000 ] mass: 22.989769 reduced_to: 35 - symbol: Na # 37 coordinates: [ 0.024373100000000, 0.230374770000000, 0.039665650000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.024373100000000, 0.230374770000000, 0.539665650000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.254909100000000, 0.832592600000000, 0.003126715000000 ] mass: 22.989769 reduced_to: 39 - symbol: Na # 40 coordinates: [ 0.254909100000000, 0.832592600000000, 0.503126715000000 ] mass: 22.989769 reduced_to: 39 - symbol: Na # 41 coordinates: [ 0.484075120000000, 0.747800860000000, 0.251940840000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.484075120000000, 0.747800860000000, 0.751940840000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.305324500000000, 0.485320210000000, 0.458724940000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 44 coordinates: [ 0.305324500000000, 0.485320210000000, 0.958724940000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 45 coordinates: [ 0.745090900000000, 0.167407400000000, 0.496873285000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.745090900000000, 0.167407400000000, 0.996873285000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.975626900000000, 0.769625230000000, 0.460334350000000 ] mass: 22.989769 reduced_to: 47 - symbol: Na # 48 coordinates: [ 0.975626900000000, 0.769625230000000, 0.960334350000000 ] mass: 22.989769 reduced_to: 47 - symbol: Ga # 49 coordinates: [ 0.426053970000000, 0.494048660000000, 0.159563110000000 ] mass: 69.723000 reduced_to: 49 - 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