# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6729ffe8-4ef3-41d2-9f31-045d7b0afe53/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 Ta(ICl)2 / Immm (71) / materials id 28683](https://mdr.nims.go.jp/datasets/5c5849aa-f3c4-4ef2-9d2f-bd29082eed9d) ## 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: "Immm" number: 71 Hall_symbol: "-I 2 2"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: - [ -3.731225125000000, 4.131461405000000, 4.932127130000000 ] # a - [ 3.731225125000000, -4.131461405000000, 4.932127130000000 ] # b - [ 3.731225125000000, 4.131461405000000, -4.932127130000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.721126820000000, 0.269874060000000, 0.991000880000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.278873180000000, 0.269874060000000, 0.548747240000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.721126820000000, 0.730125940000000, 0.451252760000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.278873180000000, 0.730125940000000, 0.008999120000000 ] mass: 35.453000 - symbol: I # 5 coordinates: [ 0.809138600000000, 0.809138600000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.190861400000000, 0.190861400000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.771297740000000, 0.271297740000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.228702260000000, 0.728702260000000, 0.500000000000000 ] mass: 126.904470 - symbol: Ta # 9 coordinates: [ 0.000000000000000, 0.291094330000000, 0.291094330000000 ] mass: 180.947880 - symbol: Ta # 10 coordinates: [ 0.000000000000000, 0.708905670000000, 0.708905670000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.121022551341007, 0.101376137885562 ] # a* - [ 0.134004243445375, 0.000000000000000, 0.101376137885562 ] # b* - [ 0.134004243445375, 0.121022551341007, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.462450250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.262922809999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.864254259999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.769874060000000, 0.221126820000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.769874060000000, 0.778873180000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.230125940000000, 0.221126820000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - 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symbol: I # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.309138600000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.690861400000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.271297740000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.728702260000000 ] mass: 126.904470 reduced_to: 12 - symbol: Ta # 17 coordinates: [ 0.791094330000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 18 coordinates: [ 0.208905670000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 18 - symbol: Ta # 19 coordinates: [ 0.291094330000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 20 coordinates: [ 0.708905670000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 18supercell: lattice: - [ 14.924900500000000, 0.000000000000000, 0.000000000000000 ] # a - 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