# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/86804aa9-43ba-4fa4-b2f0-b18d681d287e/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 Ba2Si5N8 / Pmn2_1 (31) / materials id 9711](https://mdr.nims.go.jp/datasets/fd671796-b934-4be8-a5b3-8884632842c9) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.783426660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.980645970000000, 0.000000000000000 ] # b - 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symbol: Si # 99 coordinates: [ 0.124436440000000, 0.918049260000000, 0.820996510000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 100 coordinates: [ 0.624436440000000, 0.918049260000000, 0.820996510000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 101 coordinates: [ 0.125563560000000, 0.081950740000000, 0.320996510000000 ] mass: 28.085500 reduced_to: 101 - symbol: Si # 102 coordinates: [ 0.625563560000000, 0.081950740000000, 0.320996510000000 ] mass: 28.085500 reduced_to: 101 - symbol: Si # 103 coordinates: [ 0.125563560000000, 0.581950740000000, 0.320996510000000 ] mass: 28.085500 reduced_to: 101 - symbol: Si # 104 coordinates: [ 0.625563560000000, 0.581950740000000, 0.320996510000000 ] mass: 28.085500 reduced_to: 101 - symbol: Ba # 105 coordinates: [ 0.250000000000000, 0.310601445000000, 0.131049300000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.750000000000000, 0.310601445000000, 0.131049300000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.250000000000000, 0.810601445000000, 0.131049300000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.750000000000000, 0.810601445000000, 0.131049300000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.000000000000000, 0.189398555000000, 0.631049300000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.500000000000000, 0.189398555000000, 0.631049300000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.000000000000000, 0.689398555000000, 0.631049300000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.500000000000000, 0.689398555000000, 0.631049300000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 113 coordinates: [ 0.250000000000000, 0.322661575000000, 0.500260760000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 114 coordinates: [ 0.750000000000000, 0.322661575000000, 0.500260760000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 115 coordinates: [ 0.250000000000000, 0.822661575000000, 0.500260760000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 116 coordinates: [ 0.750000000000000, 0.822661575000000, 0.500260760000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 117 coordinates: [ 0.000000000000000, 0.177338425000000, 0.000260760000000 ] mass: 137.327000 reduced_to: 117 - symbol: Ba # 118 coordinates: [ 0.500000000000000, 0.177338425000000, 0.000260760000000 ] mass: 137.327000 reduced_to: 117 - symbol: Ba # 119 coordinates: [ 0.000000000000000, 0.677338425000000, 0.000260760000000 ] mass: 137.327000 reduced_to: 117 - symbol: Ba # 120 coordinates: [ 0.500000000000000, 0.677338425000000, 0.000260760000000 ] mass: 137.327000 reduced_to: 117born_effective_charge:- # 1 (N) - [ -2.797702450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.979620020000000, -0.317025790000000 ] - [ 0.000000000000000, -0.364165040000000, -2.960857350000000 ]- # 2 (N) - [ -2.797702450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.979620020000000, 0.317025790000000 ] - [ 0.000000000000000, 0.364165040000000, -2.960857350000000 ]- # 3 (N) - [ -2.296486250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.246578080000000, -0.615984860000000 ] - [ 0.000000000000000, -0.758374890000000, -2.766166810000000 ]- # 4 (N) - [ -2.296486250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.246578080000000, 0.615984860000000 ] - [ 0.000000000000000, 0.758374890000000, -2.766166810000000 ]- # 5 (N) - [ -2.644508590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.652733130000000, 0.663064510000000 ] - [ 0.000000000000000, 0.704098600000000, -2.633497900000000 ]- # 6 (N) - [ -2.644508590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.652733130000000, -0.663064510000000 ] - [ 0.000000000000000, -0.704098600000000, -2.633497900000000 ]- # 7 (N) - [ -3.017263750000000, 0.348540410000000, 0.288292120000000 ] - [ 0.445624080000000, -2.570398800000000, 0.432468320000000 ] - [ 0.253776290000000, 0.318791030000000, -2.703159380000000 ]- # 8 (N) - [ -3.017263750000000, 0.348540410000000, -0.288292120000000 ] - [ 0.445624080000000, -2.570398800000000, -0.432468320000000 ] - [ -0.253776290000000, -0.318791030000000, -2.703159380000000 ]- # 9 (N) - [ -3.017263750000000, -0.348540410000000, -0.288292120000000 ] - [ -0.445624080000000, -2.570398800000000, 0.432468320000000 ] - [ -0.253776290000000, 0.318791030000000, -2.703159380000000 ]- # 10 (N) - [ -3.017263750000000, -0.348540410000000, 0.288292120000000 ] - [ -0.445624080000000, -2.570398800000000, -0.432468320000000 ] - [ 0.253776290000000, -0.318791030000000, -2.703159380000000 ]- # 11 (N) - [ -2.662923130000000, -0.316877220000000, 0.061641580000000 ] - [ -0.342190120000000, -3.173613980000000, 0.069360690000000 ] - [ 0.017595770000000, 0.029264800000000, -2.281858870000000 ]- # 12 (N) - [ -2.662923130000000, -0.316877220000000, -0.061641580000000 ] - [ -0.342190120000000, -3.173613980000000, -0.069360690000000 ] - [ -0.017595770000000, -0.029264800000000, -2.281858870000000 ]- # 13 (N) - [ -2.662923130000000, 0.316877220000000, -0.061641580000000 ] - [ 0.342190120000000, -3.173613980000000, 0.069360690000000 ] - [ -0.017595770000000, 0.029264800000000, -2.281858870000000 ]- # 14 (N) - [ -2.662923130000000, 0.316877220000000, 0.061641580000000 ] - [ 0.342190120000000, -3.173613980000000, -0.069360690000000 ] - [ 0.017595770000000, -0.029264800000000, -2.281858870000000 ]- # 15 (N) - [ -2.229654890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.478062490000000, -0.671114320000000 ] - [ 0.000000000000000, -0.822845850000000, -2.687822560000000 ]- # 16 (N) - [ -2.229654890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.478062490000000, 0.671114320000000 ] - [ 0.000000000000000, 0.822845850000000, -2.687822560000000 ]- # 17 (Si) - [ 3.261425260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.700265170000000, -0.027375890000000 ] - [ 0.000000000000000, 0.093579330000000, 3.261782940000000 ]- # 18 (Si) - [ 3.261425260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.700265170000000, 0.027375890000000 ] - [ 0.000000000000000, -0.093579330000000, 3.261782940000000 ]- # 19 (Si) - [ 3.145263820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.831970940000000, 0.067532490000000 ] - [ 0.000000000000000, -0.146188960000000, 3.268811220000000 ]- # 20 (Si) - [ 3.145263820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.831970940000000, -0.067532490000000 ] - [ 0.000000000000000, 0.146188960000000, 3.268811220000000 ]- # 21 (Si) - [ 2.583734330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.295519440000000, 0.059977440000000 ] - [ 0.000000000000000, 0.020225860000000, 3.161586600000000 ]- # 22 (Si) - [ 2.583734330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.295519440000000, -0.059977440000000 ] - [ 0.000000000000000, -0.020225860000000, 3.161586600000000 ]- # 23 (Si) - [ 3.255764660000000, 0.207533280000000, -0.108745900000000 ] - [ 0.063151440000000, 3.334745190000000, 0.219877770000000 ] - [ -0.132165860000000, 0.057881850000000, 3.002961240000000 ]- # 24 (Si) - [ 3.255764660000000, 0.207533280000000, 0.108745900000000 ] - [ 0.063151440000000, 3.334745190000000, -0.219877770000000 ] - [ 0.132165860000000, -0.057881850000000, 3.002961240000000 ]- # 25 (Si) - [ 3.255764660000000, -0.207533280000000, 0.108745900000000 ] - [ -0.063151440000000, 3.334745190000000, 0.219877770000000 ] - [ 0.132165860000000, 0.057881850000000, 3.002961240000000 ]- # 26 (Si) - [ 3.255764660000000, -0.207533280000000, -0.108745900000000 ] - [ -0.063151440000000, 3.334745190000000, -0.219877770000000 ] - [ -0.132165860000000, -0.057881850000000, 3.002961240000000 ]- # 27 (Ba) - [ 2.965530590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.539907630000000, -0.350054810000000 ] - [ 0.000000000000000, -0.302421920000000, 2.684514150000000 ]- # 28 (Ba) - [ 2.965530590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.539907630000000, 0.350054810000000 ] - [ 0.000000000000000, 0.302421920000000, 2.684514150000000 ]- # 29 (Ba) - [ 2.861242640000000, 0.000000000000000, 0.000000000000000 ] - 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