# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1157b1d0-8100-4380-a0fe-4c78ca10e610/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 RbNdSe2 / R-3m (166) / materials id 10779](https://mdr.nims.go.jp/datasets/c67b941a-cad1-497e-be2e-74c3ed8ac5a7) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.157935786666668, 1.245884809999999, 7.898132533333325 ] # a - [ -2.157935793333331, 1.245884809999999, 7.898132533333325 ] # b - [ 0.000000006666669, -2.491769620000001, 7.898132533333325 ] # c points: - symbol: Se # 1 coordinates: [ 0.233942170000000, 0.233942170000001, 0.233942170000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.766057840000000, 0.766057830000000, 0.766057840000000 ] mass: 78.960000 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Nd # 4 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.231702909010096, 0.133773737428430, 0.042204069370390 ] # a* - [ -0.231702909010096, 0.133773736188600, 0.042204069370390 ] # b* - [ -0.000000000000000, -0.267547473617030, 0.042204069370390 ] # c*unit_cell: lattice: - [ 4.315871580000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.157935800000000, 3.737654430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.694397599999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.233942170000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.099391170000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.567275500000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.432724500000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.900608830000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.766057830000000 ] mass: 78.960000 reduced_to: 2 - symbol: Rb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 85.467800 reduced_to: 7 - 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symbol: Nd # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 144.242000 reduced_to: 82 - symbol: Nd # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 144.242000 reduced_to: 82born_effective_charge:- # 1 (Se) - [ -2.978363830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.978363820000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.871009900000000 ]- # 2 (Se) - [ -2.978363830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.978363820000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.871009900000000 ]- # 3 (Rb) - [ 1.093431360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.093431360000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.898734170000000 ]- # 4 (Nd) - [ 4.863296290000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.863296290000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.843285620000000 ]dielectric_constant: - [ 6.819374780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.819374780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.645783030000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0448381800000000, 0.0002874400000000, 0.0000777100000000 ] - [ 0.0043218500000000, 0.0006346900000000, -0.0005010400000000 ] - [ 0.0042958100000000, -0.0006295700000000, 0.0000369700000000 ] - 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