# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/69f916a2-935a-463c-b54c-e409efe52e5d/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 CaH2CClO3 / C2/m (12) / materials id 644418](https://mdr.nims.go.jp/datasets/683b92c8-2916-4d68-ab60-59cc7e14bc7e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.882195005000000, -3.624487740000000, 0.028154430000000 ] # a - [ 4.882195005000000, 3.624487740000000, 0.028154430000000 ] # b - [ -4.580103960000000, 0.000000000000000, 5.180020520000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.865457530000000, 0.865457530000000, 0.617797120000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.134542470000000, 0.134542470000000, 0.382202880000000 ] mass: 40.078000 - symbol: H # 3 coordinates: [ 0.372066570000000, 0.815297850000000, 0.032814120000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.184702150000000, 0.627933430000000, 0.967185880000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.627933430000000, 0.184702150000000, 0.967185880000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.815297850000000, 0.372066570000000, 0.032814120000000 ] mass: 1.007940 - symbol: C # 7 coordinates: [ 0.606619930000000, 0.393380070000000, 0.500000000000000 ] mass: 12.010700 - symbol: C # 8 coordinates: [ 0.393380070000000, 0.606619930000000, 0.500000000000000 ] mass: 12.010700 - symbol: Cl # 9 coordinates: [ 0.238581580000000, 0.238581580000000, 0.880102190000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.761418420000000, 0.761418420000000, 0.119897810000000 ] mass: 35.453000 - symbol: O # 11 coordinates: [ 0.797176370000000, 0.427854910000000, 0.493105660000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.572145090000000, 0.202823630000000, 0.506894340000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.202823630000000, 0.572145090000000, 0.506894340000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.427854910000000, 0.797176370000000, 0.493105660000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.192578310000000, 0.807421690000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.807421690000000, 0.192578310000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.101893408369019, -0.137950528700092, 0.090092771132274 ] # a* - [ 0.101893408369019, 0.137950528700092, 0.090092771132274 ] # b* - [ -0.001107621416676, -0.000000000000000, 0.192070084456596 ] # c*unit_cell: lattice: - [ 9.764390010000000, 0.000000000000000, 0.056308860000000 ] # a - [ 0.000000000000000, 7.248975480000000, 0.000000000000000 ] # b - [ -4.580103960000000, 0.000000000000000, 5.180020520000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.365457530000000, 0.500000000000000, 0.617797120000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.134542470000000, 0.000000000000000, 0.382202880000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.865457530000000, 0.000000000000000, 0.617797120000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.634542470000000, 0.500000000000000, 0.382202880000000 ] mass: 40.078000 reduced_to: 2 - symbol: H # 5 coordinates: [ 0.093682210000000, 0.721615640000000, 0.032814120000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.406317790000000, 0.221615640000000, 0.967185880000000 ] mass: 1.007940 reduced_to: 6 - 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symbol: O # 25 coordinates: [ 0.500000000000000, 0.307421690000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.692578310000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.112515640000000, 0.315339270000000, 0.493105660000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 28 coordinates: [ 0.887484360000000, 0.315339270000000, 0.506894340000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 29 coordinates: [ 0.387484360000000, 0.184660730000000, 0.506894340000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 30 coordinates: [ 0.612515640000000, 0.184660730000000, 0.493105660000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.807421690000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.000000000000000, 0.192578310000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 9.764390010000000, 0.000000000000000, 0.056308860000000 ] # a - 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