# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7f2de90e-689c-4ed8-b1c2-f5805afe8a14/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 InSe / R3m (160) / materials id 22691](https://mdr.nims.go.jp/datasets/b4494a32-b99e-438f-90f2-90aca3b0d380) ## 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: "R3m" number: 160 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: - [ 2.003462230000002, 1.156699456666666, 8.309295213333325 ] # a - [ -2.003462229999998, 1.156699456666666, 8.309295213333325 ] # b - [ 0.000000000000002, -2.313398913333334, 8.309295213333325 ] # c points: - symbol: Se # 1 coordinates: [ 0.615887100000000, 0.615887100000002, 0.615887100000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.829613790000000, 0.829613800000002, 0.829613790000000 ] mass: 78.960000 - symbol: In # 3 coordinates: [ 0.111705490000000, 0.111705480000001, 0.111705490000000 ] mass: 114.818000 - symbol: In # 4 coordinates: [ 0.000493620000000, 0.000493610000001, 0.000493620000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.249567969145094, 0.144088134308423, 0.040115716769631 ] # a* - [ -0.249567969145093, 0.144088134308423, 0.040115716769631 ] # b* - [ -0.000000000000000, -0.288176268616846, 0.040115716769631 ] # c*unit_cell: lattice: - [ 4.006924460000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.003462230000000, 3.470098370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.927885640000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.615887100000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.496280460000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.949220430000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.829613800000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.282553770000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.162947130000000 ] mass: 78.960000 reduced_to: 2 - symbol: In # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.445038820000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333826950000000 ] mass: 114.818000 reduced_to: 8 - symbol: In # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.778372150000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.667160280000000 ] mass: 114.818000 reduced_to: 8 - symbol: In # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.111705490000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000493620000000 ] mass: 114.818000 reduced_to: 8supercell: lattice: - [ 12.020773379999998, 0.000000000000000, 0.000000000000000 ] # a - [ -6.010386689999999, 10.410295110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.927885640000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.615887100000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.615887100000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.615887100000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.615887100000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.615887100000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.615887100000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.615887100000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.615887100000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.615887100000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.496280460000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.496280460000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.496280460000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.496280460000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.496280460000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.496280460000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.496280460000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.496280460000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.496280460000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.949220430000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.949220430000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.949220430000000 ] mass: 78.960000 reduced_to: 1 - 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symbol: Se # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.162947130000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.162947130000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.162947130000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.162947130000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.162947130000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.162947130000000 ] mass: 78.960000 reduced_to: 10 - symbol: In # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.445038820000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.445038820000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.445038820000000 ] mass: 114.818000 reduced_to: 55 - 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symbol: In # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.778372150000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.778372150000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.778372150000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.778372150000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.778372150000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.778372150000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.667160280000000 ] mass: 114.818000 reduced_to: 64 - symbol: In # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.667160280000000 ] mass: 114.818000 reduced_to: 64 - symbol: In # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.667160280000000 ] mass: 114.818000 reduced_to: 64 - 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symbol: In # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.111705490000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.111705490000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.111705490000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.111705490000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.111705490000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.111705490000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000493620000000 ] mass: 114.818000 reduced_to: 64 - symbol: In # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000493620000000 ] mass: 114.818000 reduced_to: 64 - symbol: In # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000493620000000 ] mass: 114.818000 reduced_to: 64 - symbol: In # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000493620000000 ] mass: 114.818000 reduced_to: 64 - symbol: In # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000493620000000 ] mass: 114.818000 reduced_to: 64 - symbol: In # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000493620000000 ] mass: 114.818000 reduced_to: 64 - symbol: In # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000493620000000 ] mass: 114.818000 reduced_to: 64 - symbol: In # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000493620000000 ] mass: 114.818000 reduced_to: 64 - symbol: In # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000493620000000 ] mass: 114.818000 reduced_to: 64born_effective_charge:- # 1 (Se) - [ -2.440872480000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.440872480000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.264263120000000 ]- # 2 (Se) - [ -2.420077810000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.420077810000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.161739770000000 ]- # 3 (In) - [ 2.459887600000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.459887610000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.191195210000000 ]- # 4 (In) - [ 2.401062680000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.401062680000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.234807680000000 ]dielectric_constant: - [ 8.891101010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.891101010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.590963190000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0698272100000000, 0.0006686300000000, -0.0006974800000000 ] - [ 0.0062231000000000, -0.0005132100000000, 0.0014508600000000 ] - [ 0.0061280200000000, 0.0005088400000000, -0.0015708600000000 ] - 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