# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7d340436-6690-4c7b-9308-deac73e33fc7/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 Cd7(P2Cl3)2 / Pa-3 (205) / materials id 23476](https://mdr.nims.go.jp/datasets/e47874ae-1e7a-46f4-aede-52c69db8919a) ## 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: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.872599749999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.872599749999999, 0.000000000000000 ] # b - 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symbol: Cl # 30 coordinates: [ 0.536978370000000, 0.520227870000000, 0.219100260000000 ] mass: 35.453000 - symbol: Cl # 31 coordinates: [ 0.963021630000000, 0.479772130000000, 0.719100260000000 ] mass: 35.453000 - symbol: Cl # 32 coordinates: [ 0.520227870000000, 0.219100260000000, 0.536978370000000 ] mass: 35.453000 - symbol: Cl # 33 coordinates: [ 0.719100260000000, 0.963021630000000, 0.479772130000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.219100260000000, 0.536978370000000, 0.520227870000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.979772130000000, 0.780899740000000, 0.036978370000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.780899740000000, 0.036978370000000, 0.979772130000000 ] mass: 35.453000 - symbol: Cl # 37 coordinates: [ 0.479772130000000, 0.719100260000000, 0.963021630000000 ] mass: 35.453000 - symbol: Cl # 38 coordinates: [ 0.020227870000000, 0.280899740000000, 0.463021630000000 ] mass: 35.453000 - symbol: Cl # 39 coordinates: [ 0.280899740000000, 0.463021630000000, 0.020227870000000 ] mass: 35.453000 - symbol: Cl # 40 coordinates: [ 0.463021630000000, 0.020227870000000, 0.280899740000000 ] mass: 35.453000 - symbol: Cd # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 42 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 43 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 45 coordinates: [ 0.014979180000000, 0.276176980000000, 0.234724710000000 ] mass: 112.411000 - symbol: Cd # 46 coordinates: [ 0.514979180000000, 0.223823020000000, 0.765275290000000 ] mass: 112.411000 - symbol: Cd # 47 coordinates: [ 0.985020820000000, 0.776176980000000, 0.265275290000000 ] mass: 112.411000 - symbol: Cd # 48 coordinates: [ 0.223823020000000, 0.765275290000000, 0.514979180000000 ] mass: 112.411000 - symbol: Cd # 49 coordinates: [ 0.265275290000000, 0.985020820000000, 0.776176980000000 ] mass: 112.411000 - symbol: Cd # 50 coordinates: [ 0.765275290000000, 0.514979180000000, 0.223823020000000 ] mass: 112.411000 - symbol: Cd # 51 coordinates: [ 0.276176980000000, 0.234724710000000, 0.014979180000000 ] mass: 112.411000 - symbol: Cd # 52 coordinates: [ 0.234724710000000, 0.014979180000000, 0.276176980000000 ] mass: 112.411000 - symbol: Cd # 53 coordinates: [ 0.776176980000000, 0.265275290000000, 0.985020820000000 ] mass: 112.411000 - symbol: Cd # 54 coordinates: [ 0.723823020000000, 0.734724710000000, 0.485020820000000 ] mass: 112.411000 - symbol: Cd # 55 coordinates: [ 0.734724710000000, 0.485020820000000, 0.723823020000000 ] mass: 112.411000 - symbol: Cd # 56 coordinates: [ 0.485020820000000, 0.723823020000000, 0.734724710000000 ] mass: 112.411000 - symbol: Cd # 57 coordinates: [ 0.985020820000000, 0.723823020000000, 0.765275290000000 ] mass: 112.411000 - symbol: Cd # 58 coordinates: [ 0.485020820000000, 0.776176980000000, 0.234724710000000 ] mass: 112.411000 - symbol: Cd # 59 coordinates: [ 0.014979180000000, 0.223823020000000, 0.734724710000000 ] mass: 112.411000 - symbol: Cd # 60 coordinates: [ 0.776176980000000, 0.234724710000000, 0.485020820000000 ] mass: 112.411000 - symbol: Cd # 61 coordinates: [ 0.734724710000000, 0.014979180000000, 0.223823020000000 ] mass: 112.411000 - symbol: Cd # 62 coordinates: [ 0.234724710000000, 0.485020820000000, 0.776176980000000 ] mass: 112.411000 - symbol: Cd # 63 coordinates: [ 0.723823020000000, 0.765275290000000, 0.985020820000000 ] mass: 112.411000 - symbol: Cd # 64 coordinates: [ 0.765275290000000, 0.985020820000000, 0.723823020000000 ] mass: 112.411000 - symbol: Cd # 65 coordinates: [ 0.223823020000000, 0.734724710000000, 0.014979180000000 ] mass: 112.411000 - symbol: Cd # 66 coordinates: [ 0.276176980000000, 0.265275290000000, 0.514979180000000 ] mass: 112.411000 - symbol: Cd # 67 coordinates: [ 0.265275290000000, 0.514979180000000, 0.276176980000000 ] mass: 112.411000 - symbol: Cd # 68 coordinates: [ 0.514979180000000, 0.276176980000000, 0.265275290000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - 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symbol: Cd # 60 coordinates: [ 0.776176980000000, 0.234724710000000, 0.485020820000000 ] mass: 112.411000 reduced_to: 60 - symbol: Cd # 61 coordinates: [ 0.734724710000000, 0.014979180000000, 0.223823020000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 62 coordinates: [ 0.234724710000000, 0.485020820000000, 0.776176980000000 ] mass: 112.411000 reduced_to: 62 - symbol: Cd # 63 coordinates: [ 0.723823020000000, 0.765275290000000, 0.985020820000000 ] mass: 112.411000 reduced_to: 63 - symbol: Cd # 64 coordinates: [ 0.765275290000000, 0.985020820000000, 0.723823020000000 ] mass: 112.411000 reduced_to: 64 - symbol: Cd # 65 coordinates: [ 0.223823020000000, 0.734724710000000, 0.014979180000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.276176980000000, 0.265275290000000, 0.514979180000000 ] mass: 112.411000 reduced_to: 66 - symbol: Cd # 67 coordinates: [ 0.265275290000000, 0.514979180000000, 0.276176980000000 ] mass: 112.411000 reduced_to: 67 - symbol: Cd # 68 coordinates: [ 0.514979180000000, 0.276176980000000, 0.265275290000000 ] mass: 112.411000 reduced_to: 68supercell: lattice: - [ 11.872599749999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.872599749999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.872599749999999 ] # c points: - symbol: P # 1 coordinates: [ 0.211965250000000, 0.288034750000000, 0.711965250000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.288034750000000, 0.711965250000000, 0.211965250000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.711965250000000, 0.211965250000000, 0.288034750000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.788034750000000, 0.788034750000000, 0.788034750000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.788034750000000, 0.711965250000000, 0.288034750000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.711965250000000, 0.288034750000000, 0.788034750000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.288034750000000, 0.788034750000000, 0.711965250000000 ] mass: 30.973762 reduced_to: 7 - 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symbol: Cl # 17 coordinates: [ 0.963021630000000, 0.020227870000000, 0.219100260000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.463021630000000, 0.479772130000000, 0.780899740000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.036978370000000, 0.520227870000000, 0.280899740000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.479772130000000, 0.780899740000000, 0.463021630000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.280899740000000, 0.036978370000000, 0.520227870000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.780899740000000, 0.463021630000000, 0.479772130000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.020227870000000, 0.219100260000000, 0.963021630000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.219100260000000, 0.963021630000000, 0.020227870000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.520227870000000, 0.280899740000000, 0.036978370000000 ] mass: 35.453000 reduced_to: 25 - 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