# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/53816d6e-215e-47a9-92b8-2e9076f710e1/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 Ca4Sb2S / I-42d (122) / materials id 35269](https://mdr.nims.go.jp/datasets/0ea03db2-3af8-4b0d-9e7e-99cd5028e7d6) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"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: Sb # 96 coordinates: [ 0.625000000000000, 0.687135535000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 93 - symbol: Sb # 97 coordinates: [ 0.437135535000000, 0.125000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 98 coordinates: [ 0.937135535000000, 0.125000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 99 coordinates: [ 0.437135535000000, 0.625000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 100 coordinates: [ 0.937135535000000, 0.625000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 101 coordinates: [ 0.125000000000000, 0.062864465000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 102 coordinates: [ 0.625000000000000, 0.062864465000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 103 coordinates: [ 0.125000000000000, 0.562864465000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 104 coordinates: [ 0.625000000000000, 0.562864465000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 105 coordinates: [ 0.062864465000000, 0.375000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 106 coordinates: [ 0.562864465000000, 0.375000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 107 coordinates: [ 0.062864465000000, 0.875000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 108 coordinates: [ 0.562864465000000, 0.875000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 109 coordinates: [ 0.375000000000000, 0.437135535000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 93 - symbol: Sb # 110 coordinates: [ 0.875000000000000, 0.437135535000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 93 - symbol: Sb # 111 coordinates: [ 0.375000000000000, 0.937135535000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 93 - symbol: Sb # 112 coordinates: [ 0.875000000000000, 0.937135535000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 93born_effective_charge:- # 1 (Ca) - 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