# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e88ae4d3-7503-4609-ab85-ff0428cad18a/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 NaInSe2 / R-3m (166) / materials id 22473](https://mdr.nims.go.jp/datasets/dc98a9c5-3c89-4dbb-891c-2015d64e4be3) ## 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: - [ 1.985074166666669, 1.146083106666665, 6.949191173333326 ] # a - [ -1.985074173333331, 1.146083106666665, 6.949191173333326 ] # b - [ 0.000000006666669, -2.292166213333334, 6.949191173333326 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000002, 0.500000000000000 ] mass: 22.989769 - symbol: Se # 2 coordinates: [ 0.259537490000000, 0.259537480000002, 0.259537490000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.740462510000000, 0.740462520000001, 0.740462510000000 ] mass: 78.960000 - symbol: In # 4 coordinates: [ 1.000000000000000, 0.999999990000001, 0.000000000000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.251879757218341, 0.145422846333551, 0.047967213020770 ] # a* - [ -0.251879757218341, 0.145422844868389, 0.047967213020770 ] # b* - [ 0.000000000000000, -0.290845691201940, 0.047967213020770 ] # c*unit_cell: lattice: - [ 3.970148340000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.985074180000000, 3.438249320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.847573520000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.592870820000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.407129180000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.926204150000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.740462510000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.259537490000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.073795850000000 ] mass: 78.960000 reduced_to: 5 - symbol: In # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 114.818000 reduced_to: 10 - symbol: In # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 114.818000 reduced_to: 10 - symbol: In # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 10supercell: lattice: - [ 11.910445020000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.955222540000000, 10.314747960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.847573520000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Se # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.592870820000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.592870820000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.592870820000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.592870820000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.592870820000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.592870820000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.592870820000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.592870820000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.592870820000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.407129180000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.407129180000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.407129180000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.407129180000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.407129180000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.407129180000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.407129180000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.407129180000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.407129180000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.926204150000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.926204150000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.926204150000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.926204150000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.926204150000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.926204150000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.926204150000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.926204150000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.926204150000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.740462510000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.740462510000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.740462510000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.740462510000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.740462510000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.740462510000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.740462510000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.740462510000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.740462510000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.259537490000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.259537490000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.259537490000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.259537490000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.259537490000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.259537490000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.259537490000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.259537490000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.259537490000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.073795850000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.073795850000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.073795850000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.073795850000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.073795850000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.073795850000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.073795850000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.073795850000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.073795850000000 ] mass: 78.960000 reduced_to: 37 - symbol: In # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 114.818000 reduced_to: 82born_effective_charge:- # 1 (Na) - [ 1.226110930000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.226110930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.881235340000000 ]- # 2 (Se) - [ -2.730817350000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.730817350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.804992470000000 ]- # 3 (Se) - [ -2.730817350000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.730817350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.804992470000000 ]- # 4 (In) - [ 4.235523760000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.235523760000000, -0.000000000000001 ] - [ -0.000000000000000, -0.000000000000000, 1.728749600000000 ]dielectric_constant: - [ 9.709662950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.709662950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.341477660000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0153168100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016083200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015837500000000, 0.0000000000000000, 0.0000000000000000 ] - 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