# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/65bcc4ab-daf8-4a80-8e35-15ed3fa0086c/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 BaHgO2 / R-3m (166) / materials id 3915](https://mdr.nims.go.jp/datasets/44595417-f510-4af7-9648-318f12e550c1) ## 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: - [ 2.063670690000002, 1.191460826666665, 6.461338796666659 ] # a - [ -2.063670689999998, 1.191460826666665, 6.461338796666659 ] # b - [ 0.000000000000002, -2.382921653333334, 6.461338796666659 ] # c points: - symbol: O # 1 coordinates: [ 0.101893460000000, 0.101893450000001, 0.101893460000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.898106540000000, 0.898106550000002, 0.898106540000000 ] mass: 15.999400 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.500000000000002, 0.500000000000000 ] mass: 137.327000 - symbol: Hg # 4 coordinates: [ 1.000000000000000, 0.999999990000001, 0.000000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.242286718720611, 0.139884302476774, 0.051588895710792 ] # a* - [ -0.242286718720611, 0.139884302476774, 0.051588895710793 ] # b* - [ -0.000000000000000, -0.279768604953547, 0.051588895710792 ] # c*unit_cell: lattice: - [ 4.127341380000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.063670690000000, 3.574382480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.384016389999999 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.435226790000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.564773210000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.768560130000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.898106540000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.101893460000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.231439870000000 ] mass: 15.999400 reduced_to: 2 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 137.327000 reduced_to: 7 - symbol: Hg # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 10supercell: lattice: - [ 12.382024139999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.191012069999999, 10.723147440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.384016389999999 ] # c points: - symbol: O # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.435226790000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.435226790000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.435226790000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Ba # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 137.327000 reduced_to: 55 - symbol: Hg # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 200.590000 reduced_to: 82 - symbol: Hg # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 200.590000 reduced_to: 82born_effective_charge:- # 1 (O) - [ -1.432208800000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.432208800000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.863101930000000 ]- # 2 (O) - [ -1.432208800000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.432208800000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.863101930000000 ]- # 3 (Ba) - [ 2.758673080000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.758673080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.804582370000000 ]- # 4 (Hg) - [ 0.105744530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.105744530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.921621490000000 ]dielectric_constant: - [ 3.309597480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.309597480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.463646770000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0339326000000000, 0.0002293300000000, -0.0007248000000000 ] - [ 0.0032094100000000, 0.0004482800000000, -0.0010089900000000 ] - [ 0.0031815800000000, -0.0004432800000000, 0.0009972700000000 ] - 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