# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cd978e33-b08a-4b23-8d65-225260b30aba/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 K2CuP / Cmcm (63) / materials id 8446](https://mdr.nims.go.jp/datasets/c9df40aa-b3ac-4e25-9d07-d898fb500aff) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.903842860000000, -3.672019180000000, 0.000000000000000 ] # a - [ 4.903842860000000, 3.672019180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.673222440000000 ] # c points: - symbol: P # 1 coordinates: [ 0.267301560000000, 0.732698440000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.732698440000000, 0.267301560000000, 0.250000000000000 ] mass: 30.973762 - symbol: K # 3 coordinates: [ 0.024314250000000, 0.313394890000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.686605110000000, 0.975685750000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.975685750000000, 0.686605110000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.313394890000000, 0.024314250000000, 0.250000000000000 ] mass: 39.098300 - symbol: Cu # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ 0.101960852799431, -0.136164866110530, 0.000000000000000 ] # a* - [ 0.101960852799431, 0.136164866110530, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.176266665123041 ] # c*unit_cell: lattice: - [ 9.807685720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.344038360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.673222440000000 ] # c points: - symbol: P # 1 coordinates: [ 0.500000000000000, 0.232698440000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.500000000000000, 0.767301560000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.000000000000000, 0.732698440000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.000000000000000, 0.267301560000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 2 - symbol: K # 5 coordinates: [ 0.168854570000000, 0.144540320000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.831145430000000, 0.144540320000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.831145430000000, 0.855459680000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.168854570000000, 0.855459680000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.668854570000000, 0.644540320000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 10 coordinates: [ 0.331145430000000, 0.644540320000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 11 coordinates: [ 0.331145430000000, 0.355459680000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 12 coordinates: [ 0.668854570000000, 0.355459680000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 8 - symbol: Cu # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 14supercell: lattice: - [ 19.615371440000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.688076720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.346444880000000 ] # c points: - symbol: P # 1 coordinates: [ 0.250000000000000, 0.116349220000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.750000000000000, 0.116349220000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.250000000000000, 0.616349220000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.750000000000000, 0.616349220000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.250000000000000, 0.116349220000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.750000000000000, 0.116349220000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 7 coordinates: [ 0.250000000000000, 0.616349220000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 8 coordinates: [ 0.750000000000000, 0.616349220000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 9 coordinates: [ 0.250000000000000, 0.383650780000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.750000000000000, 0.383650780000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.250000000000000, 0.883650780000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.750000000000000, 0.883650780000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.250000000000000, 0.383650780000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 14 coordinates: [ 0.750000000000000, 0.383650780000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 9 - 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symbol: K # 60 coordinates: [ 0.584427285000000, 0.927729840000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 61 coordinates: [ 0.084427285000000, 0.427729840000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 62 coordinates: [ 0.584427285000000, 0.427729840000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 63 coordinates: [ 0.084427285000000, 0.927729840000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 64 coordinates: [ 0.584427285000000, 0.927729840000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 65 coordinates: [ 0.334427285000000, 0.322270160000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 66 coordinates: [ 0.834427285000000, 0.322270160000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 67 coordinates: [ 0.334427285000000, 0.822270160000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 68 coordinates: [ 0.834427285000000, 0.822270160000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 69 coordinates: [ 0.334427285000000, 0.322270160000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 70 coordinates: [ 0.834427285000000, 0.322270160000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 71 coordinates: [ 0.334427285000000, 0.822270160000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 72 coordinates: [ 0.834427285000000, 0.822270160000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 73 coordinates: [ 0.165572715000000, 0.322270160000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 74 coordinates: [ 0.665572715000000, 0.322270160000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 75 coordinates: [ 0.165572715000000, 0.822270160000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 76 coordinates: [ 0.665572715000000, 0.822270160000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 77 coordinates: [ 0.165572715000000, 0.322270160000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 78 coordinates: [ 0.665572715000000, 0.322270160000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 79 coordinates: [ 0.165572715000000, 0.822270160000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 80 coordinates: [ 0.665572715000000, 0.822270160000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 81 coordinates: [ 0.165572715000000, 0.177729840000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 82 coordinates: [ 0.665572715000000, 0.177729840000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 83 coordinates: [ 0.165572715000000, 0.677729840000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 84 coordinates: [ 0.665572715000000, 0.677729840000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 85 coordinates: [ 0.165572715000000, 0.177729840000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 86 coordinates: [ 0.665572715000000, 0.177729840000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 87 coordinates: [ 0.165572715000000, 0.677729840000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 88 coordinates: [ 0.665572715000000, 0.677729840000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 89 coordinates: [ 0.334427285000000, 0.177729840000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 90 coordinates: [ 0.834427285000000, 0.177729840000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 91 coordinates: [ 0.334427285000000, 0.677729840000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 92 coordinates: [ 0.834427285000000, 0.677729840000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 93 coordinates: [ 0.334427285000000, 0.177729840000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 94 coordinates: [ 0.834427285000000, 0.177729840000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 95 coordinates: [ 0.334427285000000, 0.677729840000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 96 coordinates: [ 0.834427285000000, 0.677729840000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: Cu # 97 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 98 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 99 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 100 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 101 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 102 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 103 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 104 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 109 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 110 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 113 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 114 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 115 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 116 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 118 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 119 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 120 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 121 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 122 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 123 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 124 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 125 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 126 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 127 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 128 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 105born_effective_charge:- # 1 (P) - [ -1.491854100000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.408785120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.367802910000000 ]- # 2 (P) - [ -1.491854100000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.408785120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.367802910000000 ]- # 3 (K) - [ 1.147269890000000, -0.121835750000000, 0.000000000000000 ] - [ -0.249004040000000, 1.105551710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.014600310000000 ]- # 4 (K) - [ 1.147269890000000, 0.121835750000000, 0.000000000000000 ] - [ 0.249004040000000, 1.105551710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.014600310000000 ]- # 5 (K) - [ 1.147269890000000, -0.121835750000000, 0.000000000000000 ] - [ -0.249004040000000, 1.105551710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.014600310000000 ]- # 6 (K) - [ 1.147269890000000, 0.121835750000000, 0.000000000000000 ] - [ 0.249004040000000, 1.105551710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.014600310000000 ]- # 7 (Cu) - [ -0.802685680000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.197681700000000, 0.751377410000000 ] - 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