# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fe8c7525-f500-4c20-aba8-e91a5fe242e1/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 CuP2 / P2_1/c (14) / materials id 927](https://mdr.nims.go.jp/datasets/0a2c8e59-9b14-4f72-852b-20671a4c3e3f) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.733070980000000, 0.000000000000000, -0.003931630000000 ] # a - [ 0.000000000000000, 4.756990000000000, 0.000000000000000 ] # b - 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symbol: Cu # 124 coordinates: [ 0.822541665000000, 0.655285240000000, 0.208807645000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 125 coordinates: [ 0.322541665000000, 0.988618573333333, 0.208807645000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 126 coordinates: [ 0.822541665000000, 0.988618573333333, 0.208807645000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 127 coordinates: [ 0.322541665000000, 0.321951906666667, 0.708807645000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 128 coordinates: [ 0.822541665000000, 0.321951906666667, 0.708807645000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 129 coordinates: [ 0.322541665000000, 0.655285240000000, 0.708807645000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 130 coordinates: [ 0.822541665000000, 0.655285240000000, 0.708807645000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 131 coordinates: [ 0.322541665000000, 0.988618573333333, 0.708807645000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 132 coordinates: [ 0.822541665000000, 0.988618573333333, 0.708807645000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 133 coordinates: [ 0.177458335000000, 0.155285240000000, 0.041192355000000 ] mass: 63.546000 reduced_to: 133 - symbol: Cu # 134 coordinates: [ 0.677458335000000, 0.155285240000000, 0.041192355000000 ] mass: 63.546000 reduced_to: 133 - symbol: Cu # 135 coordinates: [ 0.177458335000000, 0.488618573333333, 0.041192355000000 ] mass: 63.546000 reduced_to: 133 - symbol: Cu # 136 coordinates: [ 0.677458335000000, 0.488618573333333, 0.041192355000000 ] mass: 63.546000 reduced_to: 133 - symbol: Cu # 137 coordinates: [ 0.177458335000000, 0.821951906666667, 0.041192355000000 ] mass: 63.546000 reduced_to: 133 - symbol: Cu # 138 coordinates: [ 0.677458335000000, 0.821951906666667, 0.041192355000000 ] mass: 63.546000 reduced_to: 133 - symbol: Cu # 139 coordinates: [ 0.177458335000000, 0.155285240000000, 0.541192355000000 ] mass: 63.546000 reduced_to: 133 - symbol: Cu # 140 coordinates: [ 0.677458335000000, 0.155285240000000, 0.541192355000000 ] mass: 63.546000 reduced_to: 133 - symbol: Cu # 141 coordinates: [ 0.177458335000000, 0.488618573333333, 0.541192355000000 ] mass: 63.546000 reduced_to: 133 - symbol: Cu # 142 coordinates: [ 0.677458335000000, 0.488618573333333, 0.541192355000000 ] mass: 63.546000 reduced_to: 133 - symbol: Cu # 143 coordinates: [ 0.177458335000000, 0.821951906666667, 0.541192355000000 ] mass: 63.546000 reduced_to: 133 - symbol: Cu # 144 coordinates: [ 0.677458335000000, 0.821951906666667, 0.541192355000000 ] mass: 63.546000 reduced_to: 133born_effective_charge:- # 1 (P) - [ 0.274541230000000, 0.422977700000000, -0.210180050000000 ] - [ 0.285778890000000, 0.842594540000000, -0.306188800000000 ] - [ -0.296571000000000, -0.175549490000000, 0.358397340000000 ]- # 2 (P) - [ 0.274541230000000, -0.422977700000000, -0.210180050000000 ] - [ -0.285778890000000, 0.842594540000000, 0.306188800000000 ] - [ -0.296571000000000, 0.175549490000000, 0.358397340000000 ]- # 3 (P) - [ 0.274541230000000, 0.422977700000000, -0.210180050000000 ] - [ 0.285778890000000, 0.842594540000000, -0.306188800000000 ] - [ -0.296571000000000, -0.175549490000000, 0.358397340000000 ]- # 4 (P) - [ 0.274541230000000, -0.422977700000000, -0.210180050000000 ] - [ -0.285778890000000, 0.842594540000000, 0.306188800000000 ] - [ -0.296571000000000, 0.175549490000000, 0.358397340000000 ]- # 5 (P) - [ -0.169065090000000, -0.092126880000000, 0.206792970000000 ] - [ -0.292011620000000, -0.852175940000000, -0.157872430000000 ] - [ 0.428015270000000, -0.108606240000000, -0.377667380000000 ]- # 6 (P) - [ -0.169065090000000, 0.092126880000000, 0.206792970000000 ] - [ 0.292011620000000, -0.852175940000000, 0.157872430000000 ] - [ 0.428015270000000, 0.108606240000000, -0.377667380000000 ]- # 7 (P) - [ -0.169065090000000, -0.092126880000000, 0.206792970000000 ] - [ -0.292011620000000, -0.852175940000000, -0.157872430000000 ] - [ 0.428015270000000, -0.108606240000000, -0.377667380000000 ]- # 8 (P) - [ -0.169065090000000, 0.092126880000000, 0.206792970000000 ] - [ 0.292011620000000, -0.852175940000000, 0.157872430000000 ] - [ 0.428015270000000, 0.108606240000000, -0.377667380000000 ]- # 9 (Cu) - [ -0.105476150000000, 0.022374990000000, 0.003387080000000 ] - [ 0.362000510000000, 0.009581400000000, 0.271281130000000 ] - [ -0.131444280000000, 0.199153470000000, 0.019270030000000 ]- # 10 (Cu) - [ -0.105476150000000, -0.022374990000000, 0.003387080000000 ] - [ -0.362000510000000, 0.009581400000000, -0.271281130000000 ] - [ -0.131444280000000, -0.199153470000000, 0.019270030000000 ]- # 11 (Cu) - [ -0.105476150000000, 0.022374990000000, 0.003387080000000 ] - [ 0.362000510000000, 0.009581400000000, 0.271281130000000 ] - [ -0.131444280000000, 0.199153470000000, 0.019270030000000 ]- # 12 (Cu) - [ -0.105476150000000, -0.022374990000000, 0.003387080000000 ] - [ -0.362000510000000, 0.009581400000000, -0.271281130000000 ] - [ -0.131444280000000, -0.199153470000000, 0.019270030000000 ]dielectric_constant: - [ 16.696657729999998, 0.000000000000000, 0.634865540000000 ] - [ 0.000000000000000, 18.134620810000001, 0.000000000000000 ] - [ 0.634864340000000, 0.000000000000000, 16.876019440000000 ]displacements:- atom: 1 displacement: [ 0.0099999976485243, 0.0000000000000000, -0.0000068578063820 ] forces: - 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