# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f94c6bef-a038-4079-8f02-588a2cdbfec1/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 Ca2SiO4 / P2_1/c (14) / materials id 4180](https://mdr.nims.go.jp/datasets/de854167-dd99-4ecf-8515-cd7e7eb4da99) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.489461290000000, 0.000000000000000, 0.022716860000000 ] # a - [ 0.000000000000000, 6.718426190000000, 0.000000000000000 ] # b - 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symbol: Ca # 112 coordinates: [ 0.896816260000000, 0.827834415000000, 0.568076210000000 ] mass: 40.078000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.828959430000000, 0.091089300000000, 0.110673170000000 ] - [ 0.083524960000000, -1.856929490000000, -0.309846170000000 ] - [ 0.041502170000000, -0.297000440000000, -2.209170040000000 ]- # 2 (O) - [ -1.828959430000000, -0.091089300000000, 0.110673170000000 ] - [ -0.083524960000000, -1.856929490000000, 0.309846170000000 ] - [ 0.041502170000000, 0.297000440000000, -2.209170040000000 ]- # 3 (O) - [ -1.828959430000000, 0.091089300000000, 0.110673170000000 ] - [ 0.083524960000000, -1.856929490000000, -0.309846170000000 ] - [ 0.041502170000000, -0.297000440000000, -2.209170040000000 ]- # 4 (O) - [ -1.828959430000000, -0.091089300000000, 0.110673170000000 ] - [ -0.083524960000000, -1.856929490000000, 0.309846170000000 ] - [ 0.041502170000000, 0.297000440000000, -2.209170040000000 ]- # 5 (O) - [ -2.276151460000000, -0.281458670000000, 0.208256250000000 ] - [ -0.265402080000000, -1.920892380000000, 0.110966910000000 ] - [ 0.260818660000000, 0.129240990000000, -1.684434050000000 ]- # 6 (O) - [ -2.276151460000000, 0.281458670000000, 0.208256250000000 ] - [ 0.265402080000000, -1.920892380000000, -0.110966910000000 ] - [ 0.260818660000000, -0.129240990000000, -1.684434050000000 ]- # 7 (O) - [ -2.276151460000000, -0.281458670000000, 0.208256250000000 ] - [ -0.265402080000000, -1.920892380000000, 0.110966910000000 ] - [ 0.260818660000000, 0.129240990000000, -1.684434050000000 ]- # 8 (O) - [ -2.276151460000000, 0.281458670000000, 0.208256250000000 ] - [ 0.265402080000000, -1.920892380000000, -0.110966910000000 ] - [ 0.260818660000000, -0.129240990000000, -1.684434050000000 ]- # 9 (O) - [ -2.182327240000000, 0.086213040000000, -0.386545820000000 ] - [ 0.048536130000000, -1.658394020000000, 0.092373760000000 ] - [ -0.451159830000000, 0.029690730000000, -2.056587390000000 ]- # 10 (O) - [ -2.182327240000000, -0.086213040000000, -0.386545820000000 ] - [ -0.048536130000000, -1.658394020000000, -0.092373760000000 ] - [ -0.451159830000000, -0.029690730000000, -2.056587390000000 ]- # 11 (O) - [ -2.182327240000000, 0.086213040000000, -0.386545820000000 ] - [ 0.048536130000000, -1.658394020000000, 0.092373760000000 ] - [ -0.451159830000000, 0.029690730000000, -2.056587390000000 ]- # 12 (O) - [ -2.182327240000000, -0.086213040000000, -0.386545820000000 ] - [ -0.048536130000000, -1.658394020000000, -0.092373760000000 ] - [ -0.451159830000000, -0.029690730000000, -2.056587390000000 ]- # 13 (O) - [ -1.553533280000000, -0.142037520000000, 0.034591340000000 ] - [ -0.128667500000000, -2.644315650000000, -0.128559130000000 ] - [ 0.037755920000000, -0.126539530000000, -1.632120290000000 ]- # 14 (O) - [ -1.553533280000000, 0.142037520000000, 0.034591340000000 ] - [ 0.128667500000000, -2.644315650000000, 0.128559130000000 ] - [ 0.037755920000000, 0.126539530000000, -1.632120290000000 ]- # 15 (O) - [ -1.553533280000000, -0.142037520000000, 0.034591340000000 ] - [ -0.128667500000000, -2.644315650000000, -0.128559130000000 ] - [ 0.037755920000000, -0.126539530000000, -1.632120290000000 ]- # 16 (O) - [ -1.553533280000000, 0.142037520000000, 0.034591340000000 ] - [ 0.128667500000000, -2.644315650000000, 0.128559130000000 ] - [ 0.037755920000000, 0.126539530000000, -1.632120290000000 ]- # 17 (Si) - [ 3.012759090000000, 0.061425910000000, 0.073753220000000 ] - [ 0.043143860000000, 2.972474320000000, 0.007075640000000 ] - [ 0.114296870000000, -0.023229750000000, 2.693924960000000 ]- # 18 (Si) - [ 3.012759090000000, -0.061425910000000, 0.073753220000000 ] - [ -0.043143860000000, 2.972474320000000, -0.007075640000000 ] - [ 0.114296870000000, 0.023229750000000, 2.693924960000000 ]- # 19 (Si) - [ 3.012759090000000, 0.061425910000000, 0.073753220000000 ] - [ 0.043143860000000, 2.972474320000000, 0.007075640000000 ] - [ 0.114296870000000, -0.023229750000000, 2.693924960000000 ]- # 20 (Si) - [ 3.012759090000000, -0.061425910000000, 0.073753220000000 ] - [ -0.043143860000000, 2.972474320000000, -0.007075640000000 ] - [ 0.114296870000000, 0.023229750000000, 2.693924960000000 ]- # 21 (Ca) - [ 2.424816510000000, 0.034875380000000, -0.070811510000000 ] - [ -0.035043430000000, 2.375269760000000, 0.040991580000000 ] - [ 0.004163110000000, 0.104404350000000, 2.632804520000000 ]- # 22 (Ca) - [ 2.424816510000000, -0.034875380000000, -0.070811510000000 ] - [ 0.035043430000000, 2.375269760000000, -0.040991580000000 ] - [ 0.004163110000000, -0.104404350000000, 2.632804520000000 ]- # 23 (Ca) - [ 2.424816510000000, 0.034875380000000, -0.070811510000000 ] - [ -0.035043430000000, 2.375269760000000, 0.040991580000000 ] - [ 0.004163110000000, 0.104404350000000, 2.632804520000000 ]- # 24 (Ca) - [ 2.424816510000000, -0.034875380000000, -0.070811510000000 ] - [ 0.035043430000000, 2.375269760000000, -0.040991580000000 ] - [ 0.004163110000000, -0.104404350000000, 2.632804520000000 ]- # 25 (Ca) - [ 2.403395830000000, -0.058559280000000, 0.030083370000000 ] - [ -0.031162010000000, 2.732787440000000, -0.020684240000000 ] - 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