# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a118290f-09be-4b61-9904-bd60bdf7479f/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 SrZnF4 / I4_1/a (88) / materials id 5078](https://mdr.nims.go.jp/datasets/33e19a26-1333-49ad-979b-a0e366332fdd) ## 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: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Zn # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Sr # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.183838485551204, 0.086012226340372 ] # a* - [ 0.183838485551204, 0.000000000000000, 0.086012226340372 ] # b* - [ 0.183838485551204, 0.183838485551204, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.439557430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.439557430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.626254110000000 ] # c points: - symbol: F # 1 coordinates: [ 0.754984710000000, 0.335084160000000, 0.085566790000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: F # 11 coordinates: [ 0.664915840000000, 0.254984710000000, 0.335566790000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 12 coordinates: [ 0.745015290000000, 0.164915840000000, 0.585566790000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 13 coordinates: [ 0.754984710000000, 0.835084160000000, 0.164433210000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 14 coordinates: [ 0.835084160000000, 0.745015290000000, 0.414433210000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 15 coordinates: [ 0.164915840000000, 0.254984710000000, 0.414433210000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 16 coordinates: [ 0.245015290000000, 0.164915840000000, 0.164433210000000 ] mass: 18.998403 reduced_to: 8 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 18 - symbol: Sr # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 22supercell: lattice: - [ 10.879114860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.879114860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.626254110000000 ] # c points: - symbol: F # 1 coordinates: [ 0.377492355000000, 0.167542080000000, 0.085566790000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.877492355000000, 0.167542080000000, 0.085566790000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.377492355000000, 0.667542080000000, 0.085566790000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.877492355000000, 0.667542080000000, 0.085566790000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.417542080000000, 0.122507645000000, 0.835566790000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.917542080000000, 0.122507645000000, 0.835566790000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.417542080000000, 0.622507645000000, 0.835566790000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.917542080000000, 0.622507645000000, 0.835566790000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.082457920000000, 0.377492355000000, 0.835566790000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.582457920000000, 0.377492355000000, 0.835566790000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.082457920000000, 0.877492355000000, 0.835566790000000 ] mass: 18.998403 reduced_to: 9 - 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symbol: F # 48 coordinates: [ 0.872507645000000, 0.582457920000000, 0.585566790000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 49 coordinates: [ 0.377492355000000, 0.417542080000000, 0.164433210000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 50 coordinates: [ 0.877492355000000, 0.417542080000000, 0.164433210000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 51 coordinates: [ 0.377492355000000, 0.917542080000000, 0.164433210000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 52 coordinates: [ 0.877492355000000, 0.917542080000000, 0.164433210000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 53 coordinates: [ 0.417542080000000, 0.372507645000000, 0.414433210000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 54 coordinates: [ 0.917542080000000, 0.372507645000000, 0.414433210000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 55 coordinates: [ 0.417542080000000, 0.872507645000000, 0.414433210000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 56 coordinates: [ 0.917542080000000, 0.872507645000000, 0.414433210000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 57 coordinates: [ 0.082457920000000, 0.127492355000000, 0.414433210000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 58 coordinates: [ 0.582457920000000, 0.127492355000000, 0.414433210000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 59 coordinates: [ 0.082457920000000, 0.627492355000000, 0.414433210000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 60 coordinates: [ 0.582457920000000, 0.627492355000000, 0.414433210000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 61 coordinates: [ 0.122507645000000, 0.082457920000000, 0.164433210000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 62 coordinates: [ 0.622507645000000, 0.082457920000000, 0.164433210000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 63 coordinates: [ 0.122507645000000, 0.582457920000000, 0.164433210000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 64 coordinates: [ 0.622507645000000, 0.582457920000000, 0.164433210000000 ] mass: 18.998403 reduced_to: 29 - symbol: Zn # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Sr # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 85born_effective_charge:- # 1 (F) - [ -1.197768390000000, 0.221862850000000, -0.216892220000000 ] - [ 0.222801220000000, -1.094492260000000, -0.024067440000000 ] - [ -0.243642890000000, -0.012604670000000, -1.128436980000000 ]- # 2 (F) - [ -1.094492260000000, -0.222801220000000, -0.024067440000000 ] - [ -0.221862850000000, -1.197768390000000, 0.216892220000000 ] - [ -0.012604670000000, 0.243642890000000, -1.128436980000000 ]- # 3 (F) - [ -1.094492260000000, -0.222801220000000, 0.024067440000000 ] - [ -0.221862850000000, -1.197768390000000, -0.216892220000000 ] - [ 0.012604670000000, -0.243642890000000, -1.128436980000000 ]- # 4 (F) - [ -1.197768390000000, 0.221862850000000, 0.216892220000000 ] - [ 0.222801220000000, -1.094492260000000, 0.024067440000000 ] - [ 0.243642890000000, 0.012604670000000, -1.128436980000000 ]- # 5 (F) - [ -1.197768390000000, 0.221862850000000, 0.216892220000000 ] - [ 0.222801220000000, -1.094492260000000, 0.024067440000000 ] - [ 0.243642890000000, 0.012604670000000, -1.128436980000000 ]- # 6 (F) - [ -1.094492260000000, -0.222801220000000, 0.024067440000000 ] - [ -0.221862850000000, -1.197768390000000, -0.216892220000000 ] - [ 0.012604670000000, -0.243642890000000, -1.128436980000000 ]- # 7 (F) - [ -1.094492260000000, -0.222801220000000, -0.024067440000000 ] - [ -0.221862850000000, -1.197768390000000, 0.216892220000000 ] - [ -0.012604670000000, 0.243642890000000, -1.128436980000000 ]- # 8 (F) - [ -1.197768390000000, 0.221862850000000, -0.216892220000000 ] - [ 0.222801220000000, -1.094492260000000, -0.024067440000000 ] - [ -0.243642890000000, -0.012604670000000, -1.128436980000000 ]- # 9 (Zn) - [ 2.139582430000000, -0.021101990000000, -0.000000000000000 ] - [ 0.021101990000000, 2.139582420000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.992641260000000 ]- # 10 (Zn) - [ 2.139582420000000, -0.021101990000000, -0.000000000000000 ] - [ 0.021101990000000, 2.139582430000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.992641260000001 ]- # 11 (Sr) - [ 2.444938880000000, 0.022978730000000, 0.000000000000000 ] - [ -0.022978730000000, 2.444938880000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.521106660000000 ]- # 12 (Sr) - [ 2.444938880000000, 0.022978730000000, 0.000000000000000 ] - [ -0.022978730000000, 2.444938880000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.521106660000000 ]dielectric_constant: - [ 2.343335730000000, -0.000000020000000, 0.000000000000000 ] - [ 0.000000020000000, 2.343335730000000, 0.000000000000000 ] - 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