# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ae601d6-4691-417b-b73b-309090782ac8/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 PbICl / Pnma (62) / materials id 23053](https://mdr.nims.go.jp/datasets/446a5357-50e1-435b-89db-87849ed1d10e) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.031509740000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.573721619999999, 0.000000000000000 ] # b - 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symbol: Pb # 10 coordinates: [ 0.281706200000000, 0.250000000000000, 0.381865470000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.218293800000000, 0.750000000000000, 0.881865470000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.781706200000000, 0.250000000000000, 0.118134530000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.124509591891499, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.218640329054395, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.105461732901741 ] # c*unit_cell: lattice: - [ 8.031509740000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.573721620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.482112350000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.640264050000000, 0.250000000000000, 0.438344830000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.859735950000000, 0.750000000000000, 0.938344830000000 ] mass: 35.453000 reduced_to: 2 - 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symbol: Pb # 12 coordinates: [ 0.781706200000000, 0.250000000000000, 0.118134530000000 ] mass: 207.200000 reduced_to: 12supercell: lattice: - [ 16.063019480000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.721164859999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.964224699999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.320132025000000, 0.083333333333333, 0.219172415000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.820132025000000, 0.083333333333333, 0.219172415000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.320132025000000, 0.416666666666667, 0.219172415000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.820132025000000, 0.416666666666667, 0.219172415000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.320132025000000, 0.750000000000000, 0.219172415000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.820132025000000, 0.750000000000000, 0.219172415000000 ] mass: 35.453000 reduced_to: 1 - 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symbol: I # 88 coordinates: [ 0.766045540000000, 0.416666666666667, 0.415143490000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.266045540000000, 0.750000000000000, 0.415143490000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 90 coordinates: [ 0.766045540000000, 0.750000000000000, 0.415143490000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 91 coordinates: [ 0.266045540000000, 0.083333333333333, 0.915143490000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 92 coordinates: [ 0.766045540000000, 0.083333333333333, 0.915143490000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 93 coordinates: [ 0.266045540000000, 0.416666666666667, 0.915143490000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 94 coordinates: [ 0.766045540000000, 0.416666666666667, 0.915143490000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 95 coordinates: [ 0.266045540000000, 0.750000000000000, 0.915143490000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 96 coordinates: [ 0.766045540000000, 0.750000000000000, 0.915143490000000 ] mass: 126.904470 reduced_to: 85 - symbol: Pb # 97 coordinates: [ 0.359146900000000, 0.250000000000000, 0.309067265000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 98 coordinates: [ 0.859146900000000, 0.250000000000000, 0.309067265000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 99 coordinates: [ 0.359146900000000, 0.583333333333333, 0.309067265000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 100 coordinates: [ 0.859146900000000, 0.583333333333333, 0.309067265000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 101 coordinates: [ 0.359146900000000, 0.916666666666667, 0.309067265000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 102 coordinates: [ 0.859146900000000, 0.916666666666667, 0.309067265000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 103 coordinates: [ 0.359146900000000, 0.250000000000000, 0.809067265000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 104 coordinates: [ 0.859146900000000, 0.250000000000000, 0.809067265000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 105 coordinates: [ 0.359146900000000, 0.583333333333333, 0.809067265000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 106 coordinates: [ 0.859146900000000, 0.583333333333333, 0.809067265000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 107 coordinates: [ 0.359146900000000, 0.916666666666667, 0.809067265000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 108 coordinates: [ 0.859146900000000, 0.916666666666667, 0.809067265000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 109 coordinates: [ 0.140853100000000, 0.083333333333333, 0.190932735000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 110 coordinates: [ 0.640853100000000, 0.083333333333333, 0.190932735000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 111 coordinates: [ 0.140853100000000, 0.416666666666667, 0.190932735000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 112 coordinates: [ 0.640853100000000, 0.416666666666667, 0.190932735000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 113 coordinates: [ 0.140853100000000, 0.750000000000000, 0.190932735000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 114 coordinates: [ 0.640853100000000, 0.750000000000000, 0.190932735000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 115 coordinates: [ 0.140853100000000, 0.083333333333333, 0.690932735000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 116 coordinates: [ 0.640853100000000, 0.083333333333333, 0.690932735000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 117 coordinates: [ 0.140853100000000, 0.416666666666667, 0.690932735000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 118 coordinates: [ 0.640853100000000, 0.416666666666667, 0.690932735000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 119 coordinates: [ 0.140853100000000, 0.750000000000000, 0.690932735000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 120 coordinates: [ 0.640853100000000, 0.750000000000000, 0.690932735000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 121 coordinates: [ 0.109146900000000, 0.250000000000000, 0.440932735000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 122 coordinates: [ 0.609146900000000, 0.250000000000000, 0.440932735000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 123 coordinates: [ 0.109146900000000, 0.583333333333333, 0.440932735000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 124 coordinates: [ 0.609146900000000, 0.583333333333333, 0.440932735000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 125 coordinates: [ 0.109146900000000, 0.916666666666667, 0.440932735000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 126 coordinates: [ 0.609146900000000, 0.916666666666667, 0.440932735000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 127 coordinates: [ 0.109146900000000, 0.250000000000000, 0.940932735000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 128 coordinates: [ 0.609146900000000, 0.250000000000000, 0.940932735000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 129 coordinates: [ 0.109146900000000, 0.583333333333333, 0.940932735000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 130 coordinates: [ 0.609146900000000, 0.583333333333333, 0.940932735000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 131 coordinates: [ 0.109146900000000, 0.916666666666667, 0.940932735000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 132 coordinates: [ 0.609146900000000, 0.916666666666667, 0.940932735000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 133 coordinates: [ 0.390853100000000, 0.083333333333333, 0.059067265000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 134 coordinates: [ 0.890853100000000, 0.083333333333333, 0.059067265000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 135 coordinates: [ 0.390853100000000, 0.416666666666667, 0.059067265000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 136 coordinates: [ 0.890853100000000, 0.416666666666667, 0.059067265000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 137 coordinates: [ 0.390853100000000, 0.750000000000000, 0.059067265000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 138 coordinates: [ 0.890853100000000, 0.750000000000000, 0.059067265000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 139 coordinates: [ 0.390853100000000, 0.083333333333333, 0.559067265000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 140 coordinates: [ 0.890853100000000, 0.083333333333333, 0.559067265000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 141 coordinates: [ 0.390853100000000, 0.416666666666667, 0.559067265000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 142 coordinates: [ 0.890853100000000, 0.416666666666667, 0.559067265000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 143 coordinates: [ 0.390853100000000, 0.750000000000000, 0.559067265000000 ] mass: 207.200000 reduced_to: 133 - symbol: Pb # 144 coordinates: [ 0.890853100000000, 0.750000000000000, 0.559067265000000 ] mass: 207.200000 reduced_to: 133born_effective_charge:- # 1 (Cl) - [ -2.174906600000000, 0.000000000000000, -0.377406670000000 ] - [ 0.000000000000000, -2.345888640000000, 0.000000000000000 ] - [ -0.403260010000000, 0.000000000000000, -2.162468120000000 ]- # 2 (Cl) - [ -2.174906600000000, 0.000000000000000, 0.377406670000000 ] - 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