# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a9a0899-3b8d-4caf-a2f9-6e5a381483e7/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 SbF3 / Ama2 (40) / materials id 1880](https://mdr.nims.go.jp/datasets/e5fec1ec-59e0-4e0b-8476-2faaaca554cf) ## 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: "Ama2" number: 40 Hall_symbol: "A 2 -2a"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Sb # 113 coordinates: [ 0.125000000000000, 0.353711215000000, 0.251723830000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 114 coordinates: [ 0.625000000000000, 0.353711215000000, 0.251723830000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 115 coordinates: [ 0.125000000000000, 0.853711215000000, 0.251723830000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 116 coordinates: [ 0.625000000000000, 0.853711215000000, 0.251723830000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 117 coordinates: [ 0.125000000000000, 0.353711215000000, 0.751723830000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 118 coordinates: [ 0.625000000000000, 0.353711215000000, 0.751723830000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 119 coordinates: [ 0.125000000000000, 0.853711215000000, 0.751723830000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 120 coordinates: [ 0.625000000000000, 0.853711215000000, 0.751723830000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 121 coordinates: [ 0.375000000000000, 0.146288785000000, 0.251723830000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 122 coordinates: [ 0.875000000000000, 0.146288785000000, 0.251723830000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 123 coordinates: [ 0.375000000000000, 0.646288785000000, 0.251723830000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 124 coordinates: [ 0.875000000000000, 0.646288785000000, 0.251723830000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 125 coordinates: [ 0.375000000000000, 0.146288785000000, 0.751723830000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 126 coordinates: [ 0.875000000000000, 0.146288785000000, 0.751723830000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 127 coordinates: [ 0.375000000000000, 0.646288785000000, 0.751723830000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 128 coordinates: [ 0.875000000000000, 0.646288785000000, 0.751723830000000 ] mass: 121.760000 reduced_to: 105born_effective_charge:- # 1 (F) - [ -0.507874950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.379828100000000, 0.938632800000000 ] - 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