# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f46fdc73-ff3e-4d8c-a0ae-583110f736eb/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 SbO2F / C2/c (15) / materials id 752753](https://mdr.nims.go.jp/datasets/fc0df547-ec4c-4676-b1bf-c5e3e93181d6) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"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, 2 ]primitive_cell: lattice: - 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[ 0.109554755908015, -0.203459181260153, 0.065352831983592 ] # a* - [ 0.109554755908015, 0.203459181260153, 0.065352831983592 ] # b* - [ 0.000339443594995, 0.000000000000000, 0.221024883413170 ] # c*unit_cell: lattice: - [ 9.136225690000000, 0.000000000000000, -0.014031150000000 ] # a - [ 0.000000000000000, 4.914990780000000, 0.000000000000000 ] # b - [ -2.701407250000000, 0.000000000000000, 4.528526200000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 2 - symbol: Sb # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.184424110000000, 0.924947320000000, 0.256191840000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: O # 96 coordinates: [ 0.657787945000000, 0.787526340000000, 0.871904080000000 ] mass: 15.999400 reduced_to: 57 - symbol: F # 97 coordinates: [ 0.000000000000000, 0.306166075000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.500000000000000, 0.306166075000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.000000000000000, 0.806166075000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.500000000000000, 0.806166075000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.000000000000000, 0.306166075000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 102 coordinates: [ 0.500000000000000, 0.306166075000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 103 coordinates: [ 0.000000000000000, 0.806166075000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 104 coordinates: [ 0.500000000000000, 0.806166075000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 105 coordinates: [ 0.000000000000000, 0.193833925000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.500000000000000, 0.193833925000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.000000000000000, 0.693833925000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.500000000000000, 0.693833925000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.000000000000000, 0.193833925000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 110 coordinates: [ 0.500000000000000, 0.193833925000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 111 coordinates: [ 0.000000000000000, 0.693833925000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 112 coordinates: [ 0.500000000000000, 0.693833925000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 113 coordinates: [ 0.250000000000000, 0.056166075000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 114 coordinates: [ 0.750000000000000, 0.056166075000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 115 coordinates: [ 0.250000000000000, 0.556166075000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 116 coordinates: [ 0.750000000000000, 0.556166075000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 117 coordinates: [ 0.250000000000000, 0.056166075000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 118 coordinates: [ 0.750000000000000, 0.056166075000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 119 coordinates: [ 0.250000000000000, 0.556166075000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 120 coordinates: [ 0.750000000000000, 0.556166075000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 121 coordinates: [ 0.250000000000000, 0.443833925000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 122 coordinates: [ 0.750000000000000, 0.443833925000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 123 coordinates: [ 0.250000000000000, 0.943833925000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 124 coordinates: [ 0.750000000000000, 0.943833925000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 125 coordinates: [ 0.250000000000000, 0.443833925000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 126 coordinates: [ 0.750000000000000, 0.443833925000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 127 coordinates: [ 0.250000000000000, 0.943833925000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 128 coordinates: [ 0.750000000000000, 0.943833925000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 105born_effective_charge:- # 1 (Sb) - [ 4.489046440000000, 1.237318850000000, -0.246957590000000 ] - [ -1.315164530000000, 5.027013160000000, 0.455480810000000 ] - [ -0.103080970000000, -0.737621410000000, 5.193239980000000 ]- # 2 (Sb) - [ 4.489046440000000, -1.237318850000000, -0.246957590000000 ] - 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