# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2765419a-30ea-40f9-b721-26e724a1c98c/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 PbI2 / R-3m (166) / materials id 569595](https://mdr.nims.go.jp/datasets/587ad761-7a7f-4398-8fff-f0cce4ae91a1) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.263241960000002, 1.306683353333332, 14.021669443333318 ] # a - [ -2.263241959999998, 1.306683353333332, 14.021669443333318 ] # b - [ 0.000000000000002, -2.613366706666668, 14.021669443333318 ] # c points: - symbol: Pb # 1 coordinates: [ 0.582929930000000, 0.582929920000003, 0.582929930000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.417070080000000, 0.417070070000002, 0.417070080000000 ] mass: 207.200000 - symbol: I # 3 coordinates: [ 0.128131240000000, 0.128131250000002, 0.128131240000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.871868750000000, 0.871868750000003, 0.871868750000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.293968810000000, 0.293968820000003, 0.293968810000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.706031190000000, 0.706031190000002, 0.706031190000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.220922026383781, 0.127549391550372, 0.023772727967982 ] # a* - [ -0.220922026383781, 0.127549391550372, 0.023772727967982 ] # b* - [ -0.000000000000000, -0.255098783100744, 0.023772727967982 ] # c*unit_cell: lattice: - [ 4.526483920000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.263241960000000, 3.920050060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 42.065008329999998 ] # c points: - symbol: Pb # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916263260000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750403410000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249596590000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083736740000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.582929920000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.417070080000000 ] mass: 207.200000 reduced_to: 2 - symbol: I # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.794797910000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.871868750000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.960635480000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.706031190000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.128131250000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.205202090000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.293968810000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.039364520000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.461464580000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.538535420000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.627302150000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.372697850000000 ] mass: 126.904470 reduced_to: 10supercell: lattice: - [ 9.052967840000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.526483920000000, 7.840100120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 42.065008329999998 ] # c points: - symbol: Pb # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.916263260000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.916263260000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.916263260000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.916263260000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750403410000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750403410000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750403410000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750403410000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.249596590000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.249596590000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.249596590000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.249596590000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.083736740000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.083736740000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.083736740000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.083736740000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.582929920000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.582929920000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.582929920000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.582929920000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.417070080000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.417070080000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.417070080000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.417070080000000 ] mass: 207.200000 reduced_to: 5 - symbol: I # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.794797910000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.794797910000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.794797910000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.794797910000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.871868750000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.871868750000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.871868750000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.871868750000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.960635480000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.960635480000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.960635480000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.960635480000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.706031190000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.706031190000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.706031190000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.706031190000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.128131250000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.128131250000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.128131250000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.128131250000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.205202090000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.205202090000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.205202090000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.205202090000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.293968810000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.293968810000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.293968810000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.293968810000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.039364520000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.039364520000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.039364520000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.039364520000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 57 coordinates: [ 0.333333335000000, 0.166666665000000, 0.461464580000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 58 coordinates: [ 0.833333335000000, 0.166666665000000, 0.461464580000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 59 coordinates: [ 0.333333335000000, 0.666666665000000, 0.461464580000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 60 coordinates: [ 0.833333335000000, 0.666666665000000, 0.461464580000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.538535420000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.538535420000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.538535420000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.538535420000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.627302150000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.627302150000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.627302150000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.627302150000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.372697850000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.372697850000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.372697850000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.372697850000000 ] mass: 126.904470 reduced_to: 37born_effective_charge:- # 1 (Pb) - [ 4.059602760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.059602760000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.815639650000000 ]- # 2 (Pb) - [ 4.059602760000000, 0.000000000000000, 0.000000000000001 ] - [ 0.000000000000000, 4.059602760000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.815639650000000 ]- # 3 (I) - 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