# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b0c2cee9-eadc-4307-b368-c6ea1f66add8/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 RbCuO / I4/mmm (139) / materials id 7470](https://mdr.nims.go.jp/datasets/12e97c83-ebdd-48ac-ad5a-0a4864c9b802) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -4.706469850000000, 4.706469850000000, 2.904237455000000 ] # a - [ 4.706469850000000, -4.706469850000000, 2.904237455000000 ] # b - [ 4.706469850000000, 4.706469850000000, -2.904237455000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.273065190000000, 0.273065190000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.726934810000000, 0.000000000000000, 0.726934810000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.273065190000000, 0.000000000000000, 0.273065190000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.726934810000000, 0.726934810000000 ] mass: 15.999400 - symbol: Cu # 5 coordinates: [ 0.135686020000000, 0.864313980000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.864313980000000, 0.135686020000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.864313980000000, 0.864313980000000, 0.728627960000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.135686020000000, 0.135686020000000, 0.271372040000000 ] mass: 63.546000 - symbol: Rb # 9 coordinates: [ 0.197681140000000, 0.500000000000000, 0.697681140000000 ] mass: 85.467800 - symbol: Rb # 10 coordinates: [ 0.500000000000000, 0.197681140000000, 0.697681140000000 ] mass: 85.467800 - symbol: Rb # 11 coordinates: [ 0.802318860000000, 0.500000000000000, 0.302318860000000 ] mass: 85.467800 - symbol: Rb # 12 coordinates: [ 0.500000000000000, 0.802318860000000, 0.302318860000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.106236737073754, 0.172162231135470 ] # a* - [ 0.106236737073754, 0.000000000000000, 0.172162231135470 ] # b* - [ 0.106236737073754, 0.106236737073754, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.412939700000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.412939700000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.808474910000000 ] # c points: - symbol: O # 1 coordinates: [ 0.773065190000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.726934810000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.273065190000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.226934810000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.273065190000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.226934810000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.773065190000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.726934810000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: Cu # 9 coordinates: [ 0.864313980000000, 0.135686020000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.635686020000000, 0.364313980000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.364313980000000, 0.364313980000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.135686020000000, 0.135686020000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.364313980000000, 0.635686020000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 14 coordinates: [ 0.135686020000000, 0.864313980000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 15 coordinates: [ 0.864313980000000, 0.864313980000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 16 coordinates: [ 0.635686020000000, 0.635686020000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 12 - symbol: Rb # 17 coordinates: [ 0.000000000000000, 0.697681140000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.197681140000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 19 coordinates: [ 0.000000000000000, 0.302318860000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.802318860000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 20 - symbol: Rb # 21 coordinates: [ 0.500000000000000, 0.197681140000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 22 coordinates: [ 0.697681140000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 23 coordinates: [ 0.500000000000000, 0.802318860000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 24 coordinates: [ 0.302318860000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 20supercell: lattice: - [ 9.412939700000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.412939700000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.616949820000000 ] # c points: - symbol: O # 1 coordinates: [ 0.773065190000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.773065190000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.726934810000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.726934810000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.273065190000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.273065190000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.226934810000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.226934810000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.273065190000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.273065190000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.226934810000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.226934810000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.773065190000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.773065190000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 15 coordinates: [ 0.726934810000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.726934810000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: Cu # 17 coordinates: [ 0.864313980000000, 0.135686020000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.864313980000000, 0.135686020000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.635686020000000, 0.364313980000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.635686020000000, 0.364313980000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.364313980000000, 0.364313980000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.364313980000000, 0.364313980000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.135686020000000, 0.135686020000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 24 coordinates: [ 0.135686020000000, 0.135686020000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 25 coordinates: [ 0.364313980000000, 0.635686020000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 26 coordinates: [ 0.364313980000000, 0.635686020000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 27 coordinates: [ 0.135686020000000, 0.864313980000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 28 coordinates: [ 0.135686020000000, 0.864313980000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 29 coordinates: [ 0.864313980000000, 0.864313980000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 30 coordinates: [ 0.864313980000000, 0.864313980000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 31 coordinates: [ 0.635686020000000, 0.635686020000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 32 coordinates: [ 0.635686020000000, 0.635686020000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 23 - symbol: Rb # 33 coordinates: [ 0.000000000000000, 0.697681140000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 34 coordinates: [ 0.000000000000000, 0.697681140000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 35 coordinates: [ 0.197681140000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 35 - symbol: Rb # 36 coordinates: [ 0.197681140000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 35 - symbol: Rb # 37 coordinates: [ 0.000000000000000, 0.302318860000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 38 coordinates: [ 0.000000000000000, 0.302318860000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 39 coordinates: [ 0.802318860000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 39 - symbol: Rb # 40 coordinates: [ 0.802318860000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 39 - symbol: Rb # 41 coordinates: [ 0.500000000000000, 0.197681140000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 42 coordinates: [ 0.500000000000000, 0.197681140000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 43 coordinates: [ 0.697681140000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 35 - symbol: Rb # 44 coordinates: [ 0.697681140000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 35 - symbol: Rb # 45 coordinates: [ 0.500000000000000, 0.802318860000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 46 coordinates: [ 0.500000000000000, 0.802318860000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 47 coordinates: [ 0.302318860000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 39 - symbol: Rb # 48 coordinates: [ 0.302318860000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 39born_effective_charge:- # 1 (O) - [ -1.908735640000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.574409490000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.870232190000000 ]- # 2 (O) - [ -1.574409490000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.908735640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.870232190000000 ]- # 3 (O) - [ -1.574409490000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.908735640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.870232190000000 ]- # 4 (O) - [ -1.908735640000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.574409490000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.870232190000000 ]- # 5 (Cu) - [ 0.488232440000000, 0.992300180000000, 0.000000000000000 ] - 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