# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3b602e47-4198-404f-99db-9438a40e208d/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 NaCdPO4 / Pnma (62) / materials id 6684](https://mdr.nims.go.jp/datasets/85470ff7-0316-4523-924f-cee307eb0d4a) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.872124080000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.518126870000000, 0.000000000000000 ] # b - 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symbol: P # 94 coordinates: [ 0.103379270000000, 0.875000000000000, 0.283867185000000 ] mass: 30.973762 reduced_to: 93 - symbol: P # 95 coordinates: [ 0.103379270000000, 0.375000000000000, 0.783867185000000 ] mass: 30.973762 reduced_to: 93 - symbol: P # 96 coordinates: [ 0.103379270000000, 0.875000000000000, 0.783867185000000 ] mass: 30.973762 reduced_to: 93 - symbol: Cd # 97 coordinates: [ 0.214880870000000, 0.125000000000000, 0.257807535000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 98 coordinates: [ 0.214880870000000, 0.625000000000000, 0.257807535000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 99 coordinates: [ 0.214880870000000, 0.125000000000000, 0.757807535000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 100 coordinates: [ 0.214880870000000, 0.625000000000000, 0.757807535000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 101 coordinates: [ 0.785119130000000, 0.375000000000000, 0.242192465000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 102 coordinates: [ 0.785119130000000, 0.875000000000000, 0.242192465000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 103 coordinates: [ 0.785119130000000, 0.375000000000000, 0.742192465000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 104 coordinates: [ 0.785119130000000, 0.875000000000000, 0.742192465000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 105 coordinates: [ 0.714880870000000, 0.125000000000000, 0.492192465000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 106 coordinates: [ 0.714880870000000, 0.625000000000000, 0.492192465000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 107 coordinates: [ 0.714880870000000, 0.125000000000000, 0.992192465000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 108 coordinates: [ 0.714880870000000, 0.625000000000000, 0.992192465000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 109 coordinates: [ 0.285119130000000, 0.375000000000000, 0.007807535000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 110 coordinates: [ 0.285119130000000, 0.875000000000000, 0.007807535000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 111 coordinates: [ 0.285119130000000, 0.375000000000000, 0.507807535000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 112 coordinates: [ 0.285119130000000, 0.875000000000000, 0.507807535000000 ] mass: 112.411000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.493530560000000, -0.407190720000000, 0.317441370000000 ] - [ -0.498658480000000, -2.268290750000000, 0.146427560000000 ] - [ 0.373157790000000, 0.108063600000000, -1.459397870000000 ]- # 2 (O) - [ -1.493530560000000, 0.407190720000000, 0.317441370000000 ] - [ 0.498658480000000, -2.268290750000000, -0.146427560000000 ] - [ 0.373157790000000, -0.108063600000000, -1.459397870000000 ]- # 3 (O) - [ -1.493530560000000, -0.407190720000000, -0.317441370000000 ] - [ -0.498658480000000, -2.268290750000000, -0.146427560000000 ] - [ -0.373157790000000, -0.108063600000000, -1.459397870000000 ]- # 4 (O) - [ -1.493530560000000, 0.407190720000000, -0.317441370000000 ] - [ 0.498658480000000, -2.268290750000000, 0.146427560000000 ] - [ -0.373157790000000, 0.108063600000000, -1.459397870000000 ]- # 5 (O) - [ -2.615001510000000, 0.000000000000000, 0.324460140000000 ] - [ 0.000000000000000, -1.159863680000000, 0.000000000000000 ] - [ 0.081669940000000, 0.000000000000000, -1.271023970000000 ]- # 6 (O) - [ -2.615001510000000, 0.000000000000000, 0.324460140000000 ] - [ 0.000000000000000, -1.159863680000000, 0.000000000000000 ] - [ 0.081669940000000, 0.000000000000000, -1.271023970000000 ]- # 7 (O) - [ -2.615001510000000, 0.000000000000000, -0.324460140000000 ] - [ 0.000000000000000, -1.159863680000000, 0.000000000000000 ] - [ -0.081669940000000, 0.000000000000000, -1.271023970000000 ]- # 8 (O) - [ -2.615001510000000, 0.000000000000000, -0.324460140000000 ] - [ 0.000000000000000, -1.159863680000000, 0.000000000000000 ] - [ -0.081669940000000, 0.000000000000000, -1.271023970000000 ]- # 9 (O) - [ -1.493530560000000, -0.407190720000000, 0.317441370000000 ] - [ -0.498658480000000, -2.268290750000000, 0.146427560000000 ] - [ 0.373157790000000, 0.108063600000000, -1.459397870000000 ]- # 10 (O) - [ -1.493530560000000, 0.407190720000000, 0.317441370000000 ] - [ 0.498658480000000, -2.268290750000000, -0.146427560000000 ] - [ 0.373157790000000, -0.108063600000000, -1.459397870000000 ]- # 11 (O) - [ -1.493530560000000, -0.407190720000000, -0.317441370000000 ] - [ -0.498658480000000, -2.268290750000000, -0.146427560000000 ] - [ -0.373157790000000, -0.108063600000000, -1.459397870000000 ]- # 12 (O) - [ -1.493530560000000, 0.407190720000000, -0.317441370000000 ] - [ 0.498658480000000, -2.268290750000000, 0.146427560000000 ] - [ -0.373157790000000, 0.108063600000000, -1.459397870000000 ]- # 13 (O) - [ -1.310873800000000, 0.000000000000000, 0.308890440000000 ] - [ 0.000000000000000, -1.110447740000000, 0.000000000000000 ] - [ 0.213506870000000, 0.000000000000000, -2.411077220000000 ]- # 14 (O) - [ -1.310873800000000, 0.000000000000000, 0.308890440000000 ] - [ 0.000000000000000, -1.110447740000000, 0.000000000000000 ] - [ 0.213506870000000, 0.000000000000000, -2.411077220000000 ]- # 15 (O) - [ -1.310873800000000, 0.000000000000000, -0.308890440000000 ] - [ 0.000000000000000, -1.110447740000000, 0.000000000000000 ] - [ -0.213506870000000, 0.000000000000000, -2.411077220000000 ]- # 16 (O) - [ -1.310873800000000, 0.000000000000000, -0.308890440000000 ] - [ 0.000000000000000, -1.110447740000000, 0.000000000000000 ] - [ -0.213506870000000, 0.000000000000000, -2.411077220000000 ]- # 17 (Na) - [ 1.027491070000000, -0.170769530000000, -0.013303900000000 ] - [ -0.120603050000000, 1.004351980000000, 0.058467610000000 ] - [ -0.007105430000000, 0.030302100000000, 1.217236480000000 ]- # 18 (Na) - [ 1.027491070000000, 0.170769530000000, -0.013303900000000 ] - [ 0.120603050000000, 1.004351980000000, -0.058467610000000 ] - [ -0.007105430000000, -0.030302100000000, 1.217236480000000 ]- # 19 (Na) - [ 1.027491070000000, 0.170769530000000, 0.013303900000000 ] - [ 0.120603050000000, 1.004351980000000, 0.058467610000000 ] - [ 0.007105430000000, 0.030302100000000, 1.217236480000000 ]- # 20 (Na) - [ 1.027491070000000, -0.170769530000000, 0.013303900000000 ] - [ -0.120603050000000, 1.004351980000000, -0.058467610000000 ] - [ 0.007105430000000, -0.030302100000000, 1.217236480000000 ]- # 21 (P) - [ 3.364815540000000, 0.000000000000000, 0.295915710000000 ] - [ 0.000000000000000, 3.217319930000000, 0.000000000000000 ] - [ -0.337049260000000, 0.000000000000000, 3.193768000000000 ]- # 22 (P) - [ 3.364815540000000, 0.000000000000000, -0.295915710000000 ] - [ 0.000000000000000, 3.217319930000000, 0.000000000000000 ] - [ 0.337049260000000, 0.000000000000000, 3.193768000000000 ]- # 23 (P) - [ 3.364815540000000, 0.000000000000000, 0.295915710000000 ] - [ 0.000000000000000, 3.217319930000000, 0.000000000000000 ] - [ -0.337049260000000, 0.000000000000000, 3.193768000000000 ]- # 24 (P) - [ 3.364815540000000, 0.000000000000000, -0.295915710000000 ] - [ 0.000000000000000, 3.217319930000000, 0.000000000000000 ] - [ 0.337049260000000, 0.000000000000000, 3.193768000000000 ]- # 25 (Cd) - [ 2.520629820000000, 0.000000000000000, 0.011791200000000 ] - [ 0.000000000000000, 2.585221000000000, 0.000000000000000 ] - [ 0.005568000000000, 0.000000000000000, 2.189892440000000 ]- # 26 (Cd) - [ 2.520629820000000, 0.000000000000000, 0.011791200000000 ] - [ 0.000000000000000, 2.585221000000000, 0.000000000000000 ] - [ 0.005568000000000, 0.000000000000000, 2.189892440000000 ]- # 27 (Cd) - [ 2.520629820000000, 0.000000000000000, -0.011791200000000 ] - [ 0.000000000000000, 2.585221000000000, 0.000000000000000 ] - [ -0.005568000000000, 0.000000000000000, 2.189892440000000 ]- # 28 (Cd) - [ 2.520629820000000, 0.000000000000000, -0.011791200000000 ] - [ 0.000000000000000, 2.585221000000000, 0.000000000000000 ] - [ -0.005568000000000, 0.000000000000000, 2.189892440000000 ]dielectric_constant: - [ 2.997520040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.031491490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.868699280000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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