# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3c2894df-d318-4b83-b1a1-54604fba07b6/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 K2CuCl3 / Pnma (62) / materials id 569952](https://mdr.nims.go.jp/datasets/8dc8f4fc-8cb6-4c86-99b6-891e42a514e6) ## 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:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.976520799999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.059572610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.469223059999999 ] # c points: - symbol: K # 1 coordinates: [ 0.673553990000000, 0.750000000000000, 0.520646120000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.488204550000000, 0.250000000000000, 0.825219780000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.173553990000000, 0.750000000000000, 0.979353880000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.511795450000000, 0.750000000000000, 0.174780220000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.826446010000000, 0.250000000000000, 0.020646120000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.988204550000000, 0.250000000000000, 0.674780220000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.326446010000000, 0.250000000000000, 0.479353880000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.011795450000000, 0.750000000000000, 0.325219780000000 ] mass: 39.098300 - symbol: Cu # 9 coordinates: [ 0.755562630000000, 0.750000000000000, 0.803762930000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.744437370000000, 0.250000000000000, 0.303762930000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.244437370000000, 0.250000000000000, 0.196237070000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.255562630000000, 0.750000000000000, 0.696237070000000 ] mass: 63.546000 - symbol: Cl # 13 coordinates: [ 0.225954110000000, 0.250000000000000, 0.785618210000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.725954110000000, 0.250000000000000, 0.714381790000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.274045890000000, 0.750000000000000, 0.285618210000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.774045890000000, 0.750000000000000, 0.214381790000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.561439160000000, 0.250000000000000, 0.360144640000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.438560840000000, 0.750000000000000, 0.639855360000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.863363620000000, 0.250000000000000, 0.448073320000000 ] mass: 35.453000 - 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symbol: Cu # 11 coordinates: [ 0.244437370000000, 0.250000000000000, 0.196237070000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.255562630000000, 0.750000000000000, 0.696237070000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.225954110000000, 0.250000000000000, 0.785618210000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.725954110000000, 0.250000000000000, 0.714381790000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.274045890000000, 0.750000000000000, 0.285618210000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.774045890000000, 0.750000000000000, 0.214381790000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.561439160000000, 0.250000000000000, 0.360144640000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.438560840000000, 0.750000000000000, 0.639855360000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.863363620000000, 0.250000000000000, 0.448073320000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.636636380000000, 0.750000000000000, 0.948073320000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.136636380000000, 0.750000000000000, 0.551926680000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.061439160000000, 0.250000000000000, 0.139855360000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.363363620000000, 0.250000000000000, 0.051926680000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.938560840000000, 0.750000000000000, 0.860144640000000 ] mass: 35.453000 reduced_to: 24supercell: lattice: - [ 23.953041599999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.178717830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.469223059999999 ] # c points: - symbol: K # 1 coordinates: [ 0.336776995000000, 0.250000000000000, 0.520646120000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.836776995000000, 0.250000000000000, 0.520646120000000 ] mass: 39.098300 reduced_to: 1 - 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symbol: K # 39 coordinates: [ 0.163223005000000, 0.416666666666667, 0.479353880000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 40 coordinates: [ 0.663223005000000, 0.416666666666667, 0.479353880000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 41 coordinates: [ 0.163223005000000, 0.750000000000000, 0.479353880000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 42 coordinates: [ 0.663223005000000, 0.750000000000000, 0.479353880000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 43 coordinates: [ 0.005897725000000, 0.250000000000000, 0.325219780000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 44 coordinates: [ 0.505897725000000, 0.250000000000000, 0.325219780000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 45 coordinates: [ 0.005897725000000, 0.583333333333333, 0.325219780000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 46 coordinates: [ 0.505897725000000, 0.583333333333333, 0.325219780000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 47 coordinates: [ 0.005897725000000, 0.916666666666667, 0.325219780000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 48 coordinates: [ 0.505897725000000, 0.916666666666667, 0.325219780000000 ] mass: 39.098300 reduced_to: 43 - symbol: Cu # 49 coordinates: [ 0.377781315000000, 0.250000000000000, 0.803762930000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.877781315000000, 0.250000000000000, 0.803762930000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.377781315000000, 0.583333333333333, 0.803762930000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.877781315000000, 0.583333333333333, 0.803762930000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.377781315000000, 0.916666666666667, 0.803762930000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 54 coordinates: [ 0.877781315000000, 0.916666666666667, 0.803762930000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 55 coordinates: [ 0.372218685000000, 0.083333333333333, 0.303762930000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.872218685000000, 0.083333333333333, 0.303762930000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.372218685000000, 0.416666666666667, 0.303762930000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 58 coordinates: [ 0.872218685000000, 0.416666666666667, 0.303762930000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 59 coordinates: [ 0.372218685000000, 0.750000000000000, 0.303762930000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 60 coordinates: [ 0.872218685000000, 0.750000000000000, 0.303762930000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 61 coordinates: [ 0.122218685000000, 0.083333333333333, 0.196237070000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 62 coordinates: [ 0.622218685000000, 0.083333333333333, 0.196237070000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 63 coordinates: [ 0.122218685000000, 0.416666666666667, 0.196237070000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 64 coordinates: [ 0.622218685000000, 0.416666666666667, 0.196237070000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 65 coordinates: [ 0.122218685000000, 0.750000000000000, 0.196237070000000 ] mass: 63.546000 reduced_to: 61 - 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