# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4d7fc0e1-27f5-402c-9d07-cee70f77332b/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 PdS2 / Pbca (61) / materials id 13682](https://mdr.nims.go.jp/datasets/095c4bae-ab14-4433-9fbb-d056f56a7e8e) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.451917820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.527565010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.311534700000000 ] # c points: - symbol: S # 1 coordinates: [ 0.605716170000000, 0.110881740000000, 0.084443600000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.105716170000000, 0.389118260000000, 0.915556400000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.394283830000000, 0.610881740000000, 0.415556400000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.894283830000000, 0.889118260000000, 0.584443600000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.105716170000000, 0.110881740000000, 0.415556400000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.605716170000000, 0.389118260000000, 0.584443600000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.894283830000000, 0.610881740000000, 0.084443600000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.394283830000000, 0.889118260000000, 0.915556400000000 ] mass: 32.065000 - symbol: Pd # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ 0.183421693616064, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.180911486014345, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.136770191352576 ] # c*unit_cell: lattice: - [ 5.451917820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.527565010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.311534700000000 ] # c points: - symbol: S # 1 coordinates: [ 0.605716170000000, 0.110881740000000, 0.084443600000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.105716170000000, 0.389118260000000, 0.915556400000000 ] mass: 32.065000 reduced_to: 2 - 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symbol: Pd # 97 coordinates: [ 0.166666666666667, 0.000000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 99 coordinates: [ 0.833333333333333, 0.000000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 100 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 101 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 102 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 103 coordinates: [ 0.166666666666667, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 104 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 105 coordinates: [ 0.833333333333333, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 106 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 107 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 108 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 110 coordinates: [ 0.333333333333333, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 111 coordinates: [ 0.666666666666667, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 112 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 113 coordinates: [ 0.333333333333333, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 114 coordinates: [ 0.666666666666667, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 115 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 116 coordinates: [ 0.333333333333333, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 117 coordinates: [ 0.666666666666667, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 118 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 119 coordinates: [ 0.333333333333333, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 120 coordinates: [ 0.666666666666667, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 121 coordinates: [ 0.166666666666667, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 122 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 123 coordinates: [ 0.833333333333333, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 124 coordinates: [ 0.166666666666667, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 125 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 126 coordinates: [ 0.833333333333333, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 127 coordinates: [ 0.166666666666667, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 128 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 129 coordinates: [ 0.833333333333333, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 130 coordinates: [ 0.166666666666667, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 131 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 132 coordinates: [ 0.833333333333333, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 133 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 133 - symbol: Pd # 134 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 133 - symbol: Pd # 135 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 133 - symbol: Pd # 136 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 133 - symbol: Pd # 137 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 133 - symbol: Pd # 138 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 133 - symbol: Pd # 139 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 133 - symbol: Pd # 140 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 133 - symbol: Pd # 141 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 133 - symbol: Pd # 142 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 133 - symbol: Pd # 143 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 133 - symbol: Pd # 144 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 133born_effective_charge:- # 1 (S) - [ 0.553730470000000, 0.586252250000000, 0.109688550000000 ] - [ 0.760353110000000, 0.579179090000000, -0.196636350000000 ] - [ 0.061530550000000, 0.043006880000000, -0.070817700000000 ]- # 2 (S) - [ 0.553730470000000, -0.586252250000000, -0.109688550000000 ] - [ -0.760353110000000, 0.579179090000000, -0.196636350000000 ] - [ -0.061530550000000, 0.043006880000000, -0.070817700000000 ]- # 3 (S) - [ 0.553730470000000, -0.586252250000000, 0.109688550000000 ] - [ -0.760353110000000, 0.579179090000000, 0.196636350000000 ] - [ 0.061530550000000, -0.043006880000000, -0.070817700000000 ]- # 4 (S) - [ 0.553730470000000, 0.586252250000000, -0.109688550000000 ] - [ 0.760353110000000, 0.579179090000000, 0.196636350000000 ] - [ -0.061530550000000, -0.043006880000000, -0.070817700000000 ]- # 5 (S) - [ 0.553730470000000, 0.586252250000000, -0.109688550000000 ] - [ 0.760353110000000, 0.579179090000000, 0.196636350000000 ] - [ -0.061530550000000, -0.043006880000000, -0.070817700000000 ]- # 6 (S) - [ 0.553730470000000, -0.586252250000000, 0.109688550000000 ] - [ -0.760353110000000, 0.579179090000000, 0.196636350000000 ] - [ 0.061530550000000, -0.043006880000000, -0.070817700000000 ]- # 7 (S) - [ 0.553730470000000, -0.586252250000000, -0.109688550000000 ] - [ -0.760353110000000, 0.579179090000000, -0.196636350000000 ] - [ -0.061530550000000, 0.043006880000000, -0.070817700000000 ]- # 8 (S) - [ 0.553730470000000, 0.586252250000000, 0.109688550000000 ] - [ 0.760353110000000, 0.579179090000000, -0.196636350000000 ] - [ 0.061530550000000, 0.043006880000000, -0.070817700000000 ]- # 9 (Pd) - [ -1.107460930000000, -0.619001110000000, -0.237895300000000 ] - [ 0.506568370000000, -1.158358180000000, -0.270726980000000 ] - [ 0.079453920000000, -0.109669810000000, 0.141635400000000 ]- # 10 (Pd) - [ -1.107460930000000, 0.619001110000000, 0.237895300000000 ] - [ -0.506568370000000, -1.158358180000000, -0.270726980000000 ] - [ -0.079453920000000, -0.109669810000000, 0.141635400000000 ]- # 11 (Pd) - [ -1.107460930000000, 0.619001110000000, -0.237895300000000 ] - [ -0.506568370000000, -1.158358180000000, 0.270726980000000 ] - [ 0.079453920000000, 0.109669810000000, 0.141635400000000 ]- # 12 (Pd) - [ -1.107460930000000, -0.619001110000000, 0.237895300000000 ] - [ 0.506568370000000, -1.158358180000000, 0.270726980000000 ] - 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