# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/432b6c14-8f3f-4976-92d8-c1f257afb3cd/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 Cu3P15I2 / P2_1/c (14) / materials id 679930](https://mdr.nims.go.jp/datasets/246f1670-116c-440d-b25f-a6eeb3bc943c) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.619106889999999, 0.000000000000000, 0.004811980000000 ] # a - [ 0.000000000000000, 19.144766529999998, 0.000000000000000 ] # b - 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symbol: Cu # 10 coordinates: [ 0.404661850000000, 0.941324220000000, 0.673922650000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.626674970000000, 0.289874550000000, 0.568454840000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.626674970000000, 0.210125450000000, 0.068454840000000 ] mass: 63.546000 - symbol: P # 13 coordinates: [ 0.229130450000000, 0.904988610000000, 0.446209900000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.395959010000000, 0.981968080000000, 0.286286060000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.145367130000000, 0.516701550000000, 0.776812010000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.334208530000000, 0.824383800000000, 0.376624830000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.665791470000000, 0.324383800000000, 0.123375170000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.985414830000000, 0.913312890000000, 0.088608860000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.162233440000000, 0.354663590000000, 0.352619530000000 ] mass: 30.973762 - 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symbol: I # 80 coordinates: [ 0.504539740000000, 0.679462500000000, 0.289131990000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.103923954133467, 0.000000000000000, 0.071566539912368 ] # a* - [ 0.000000000000000, 0.052233595976895, 0.000000000000000 ] # b* - [ -0.000053407875214, 0.000000000000000, 0.106761886053966 ] # c*unit_cell: lattice: - [ 9.619106889999999, 0.000000000000000, 0.004811980000000 ] # a - [ 0.000000000000000, 19.144766529999998, 0.000000000000000 ] # b - [ -6.448052040000000, 0.000000000000000, 9.363412920000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.003370900000000, 0.056216790000000, 0.328394100000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.373325030000000, 0.789874550000000, 0.931545160000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.404661850000000, 0.558675780000000, 0.173922650000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.996629100000000, 0.556216790000000, 0.171605900000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.595338150000000, 0.441324220000000, 0.826077350000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.996629100000000, 0.943783210000000, 0.671605900000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.373325030000000, 0.710125450000000, 0.431545160000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.595338150000000, 0.058675780000000, 0.326077350000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.003370900000000, 0.443783210000000, 0.828394100000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.404661850000000, 0.941324220000000, 0.673922650000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.626674970000000, 0.289874550000000, 0.568454840000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.626674970000000, 0.210125450000000, 0.068454840000000 ] mass: 63.546000 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.229130450000000, 0.904988610000000, 0.446209900000000 ] mass: 30.973762 reduced_to: 13 - 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symbol: P # 68 coordinates: [ 0.335023120000000, 0.342631370000000, 0.137532130000000 ] mass: 30.973762 reduced_to: 68 - symbol: P # 69 coordinates: [ 0.648150110000000, 0.561124100000000, 0.588683210000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 70 coordinates: [ 0.351849890000000, 0.438875900000000, 0.411316790000000 ] mass: 30.973762 reduced_to: 70 - symbol: P # 71 coordinates: [ 0.395959010000000, 0.518031920000000, 0.786286060000000 ] mass: 30.973762 reduced_to: 71 - symbol: P # 72 coordinates: [ 0.837766560000000, 0.645336410000000, 0.647380470000000 ] mass: 30.973762 reduced_to: 72 - symbol: I # 73 coordinates: [ 0.048343850000000, 0.680683950000000, 0.274143310000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.951656150000000, 0.319316050000000, 0.725856690000000 ] mass: 126.904470 reduced_to: 74 - symbol: I # 75 coordinates: [ 0.504539740000000, 0.820537500000000, 0.789131990000000 ] mass: 126.904470 reduced_to: 75 - symbol: I # 76 coordinates: [ 0.495460260000000, 0.320537500000000, 0.710868010000000 ] mass: 126.904470 reduced_to: 76 - symbol: I # 77 coordinates: [ 0.951656150000000, 0.180683950000000, 0.225856690000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.048343850000000, 0.819316050000000, 0.774143310000000 ] mass: 126.904470 reduced_to: 78 - symbol: I # 79 coordinates: [ 0.495460260000000, 0.179462500000000, 0.210868010000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 80 coordinates: [ 0.504539740000000, 0.679462500000000, 0.289131990000000 ] mass: 126.904470 reduced_to: 80supercell: lattice: - [ 9.619106889999999, 0.000000000000000, 0.004811980000000 ] # a - [ 0.000000000000000, 19.144766529999998, 0.000000000000000 ] # b - [ -6.448052040000000, 0.000000000000000, 9.363412920000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.003370900000000, 0.056216790000000, 0.328394100000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.373325030000000, 0.789874550000000, 0.931545160000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.404661850000000, 0.558675780000000, 0.173922650000000 ] mass: 63.546000 reduced_to: 3 - 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