# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2814e77-e603-41ac-bc53-5497345d3fb1/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 PPdS / Pbcn (60) / materials id 7280](https://mdr.nims.go.jp/datasets/e9bd32bd-5586-4017-bc88-6738f4590411) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.366420040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.640120280000000, 0.000000000000000 ] # b - 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symbol: Pd # 110 coordinates: [ 0.112745400000000, 0.583065910000000, 0.080656365000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 111 coordinates: [ 0.112745400000000, 0.916399243333333, 0.080656365000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 112 coordinates: [ 0.112745400000000, 0.249732576666667, 0.580656365000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 113 coordinates: [ 0.112745400000000, 0.583065910000000, 0.580656365000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 114 coordinates: [ 0.112745400000000, 0.916399243333333, 0.580656365000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 115 coordinates: [ 0.887254600000000, 0.249732576666667, 0.169343635000000 ] mass: 106.420000 reduced_to: 115 - symbol: Pd # 116 coordinates: [ 0.887254600000000, 0.583065910000000, 0.169343635000000 ] mass: 106.420000 reduced_to: 115 - symbol: Pd # 117 coordinates: [ 0.887254600000000, 0.916399243333333, 0.169343635000000 ] mass: 106.420000 reduced_to: 115 - symbol: Pd # 118 coordinates: [ 0.887254600000000, 0.249732576666667, 0.669343635000000 ] mass: 106.420000 reduced_to: 115 - symbol: Pd # 119 coordinates: [ 0.887254600000000, 0.583065910000000, 0.669343635000000 ] mass: 106.420000 reduced_to: 115 - symbol: Pd # 120 coordinates: [ 0.887254600000000, 0.916399243333333, 0.669343635000000 ] mass: 106.420000 reduced_to: 115 - symbol: Pd # 121 coordinates: [ 0.612745400000000, 0.083065910000000, 0.169343635000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 122 coordinates: [ 0.612745400000000, 0.416399243333333, 0.169343635000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 123 coordinates: [ 0.612745400000000, 0.749732576666667, 0.169343635000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 124 coordinates: [ 0.612745400000000, 0.083065910000000, 0.669343635000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 125 coordinates: [ 0.612745400000000, 0.416399243333333, 0.669343635000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 126 coordinates: [ 0.612745400000000, 0.749732576666667, 0.669343635000000 ] mass: 106.420000 reduced_to: 121 - symbol: Pd # 127 coordinates: [ 0.387254600000000, 0.083065910000000, 0.080656365000000 ] mass: 106.420000 reduced_to: 127 - symbol: Pd # 128 coordinates: [ 0.387254600000000, 0.416399243333333, 0.080656365000000 ] mass: 106.420000 reduced_to: 127 - symbol: Pd # 129 coordinates: [ 0.387254600000000, 0.749732576666667, 0.080656365000000 ] mass: 106.420000 reduced_to: 127 - symbol: Pd # 130 coordinates: [ 0.387254600000000, 0.083065910000000, 0.580656365000000 ] mass: 106.420000 reduced_to: 127 - symbol: Pd # 131 coordinates: [ 0.387254600000000, 0.416399243333333, 0.580656365000000 ] mass: 106.420000 reduced_to: 127 - symbol: Pd # 132 coordinates: [ 0.387254600000000, 0.749732576666667, 0.580656365000000 ] mass: 106.420000 reduced_to: 127 - symbol: Pd # 133 coordinates: [ 0.887254600000000, 0.083600756666667, 0.419343635000000 ] mass: 106.420000 reduced_to: 133 - symbol: Pd # 134 coordinates: [ 0.887254600000000, 0.416934090000000, 0.419343635000000 ] mass: 106.420000 reduced_to: 133 - symbol: Pd # 135 coordinates: [ 0.887254600000000, 0.750267423333333, 0.419343635000000 ] mass: 106.420000 reduced_to: 133 - symbol: Pd # 136 coordinates: [ 0.887254600000000, 0.083600756666667, 0.919343635000000 ] mass: 106.420000 reduced_to: 133 - symbol: Pd # 137 coordinates: [ 0.887254600000000, 0.416934090000000, 0.919343635000000 ] mass: 106.420000 reduced_to: 133 - symbol: Pd # 138 coordinates: [ 0.887254600000000, 0.750267423333333, 0.919343635000000 ] mass: 106.420000 reduced_to: 133 - symbol: Pd # 139 coordinates: [ 0.112745400000000, 0.083600756666667, 0.330656365000000 ] mass: 106.420000 reduced_to: 139 - symbol: Pd # 140 coordinates: [ 0.112745400000000, 0.416934090000000, 0.330656365000000 ] mass: 106.420000 reduced_to: 139 - symbol: Pd # 141 coordinates: [ 0.112745400000000, 0.750267423333333, 0.330656365000000 ] mass: 106.420000 reduced_to: 139 - symbol: Pd # 142 coordinates: [ 0.112745400000000, 0.083600756666667, 0.830656365000000 ] mass: 106.420000 reduced_to: 139 - symbol: Pd # 143 coordinates: [ 0.112745400000000, 0.416934090000000, 0.830656365000000 ] mass: 106.420000 reduced_to: 139 - symbol: Pd # 144 coordinates: [ 0.112745400000000, 0.750267423333333, 0.830656365000000 ] mass: 106.420000 reduced_to: 139born_effective_charge:- # 1 (P) - [ 0.638577320000000, -0.468719700000000, 0.138859680000000 ] - [ -0.627006030000000, 2.282681500000000, -0.948216920000000 ] - [ 0.233769080000000, -0.544974790000000, 2.308140860000000 ]- # 2 (P) - [ 0.638577320000000, 0.468719700000000, 0.138859680000000 ] - [ 0.627006030000000, 2.282681500000000, 0.948216920000000 ] - [ 0.233769080000000, 0.544974790000000, 2.308140860000000 ]- # 3 (P) - [ 0.638577320000000, 0.468719700000000, -0.138859680000000 ] - [ 0.627006030000000, 2.282681500000000, -0.948216920000000 ] - [ -0.233769080000000, -0.544974790000000, 2.308140860000000 ]- # 4 (P) - [ 0.638577320000000, 0.468719700000000, -0.138859680000000 ] - [ 0.627006030000000, 2.282681500000000, -0.948216920000000 ] - [ -0.233769080000000, -0.544974790000000, 2.308140860000000 ]- # 5 (P) - [ 0.638577320000000, -0.468719700000000, -0.138859680000000 ] - [ -0.627006030000000, 2.282681500000000, 0.948216920000000 ] - [ -0.233769080000000, 0.544974790000000, 2.308140860000000 ]- # 6 (P) - [ 0.638577320000000, 0.468719700000000, 0.138859680000000 ] - [ 0.627006030000000, 2.282681500000000, 0.948216920000000 ] - [ 0.233769080000000, 0.544974790000000, 2.308140860000000 ]- # 7 (P) - [ 0.638577320000000, -0.468719700000000, 0.138859680000000 ] - [ -0.627006030000000, 2.282681500000000, -0.948216920000000 ] - [ 0.233769080000000, -0.544974790000000, 2.308140860000000 ]- # 8 (P) - [ 0.638577320000000, -0.468719700000000, -0.138859680000000 ] - [ -0.627006030000000, 2.282681500000000, 0.948216920000000 ] - [ -0.233769080000000, 0.544974790000000, 2.308140860000000 ]- # 9 (S) - [ -0.640739220000000, -0.167877400000000, 0.033095010000000 ] - [ -0.165242670000000, -0.828293900000000, 0.317927910000000 ] - [ -0.412330110000000, 0.555233200000000, -0.716509480000000 ]- # 10 (S) - [ -0.640739220000000, 0.167877400000000, -0.033095010000000 ] - [ 0.165242670000000, -0.828293900000000, 0.317927910000000 ] - [ 0.412330110000000, 0.555233200000000, -0.716509480000000 ]- # 11 (S) - [ -0.640739220000000, -0.167877400000000, -0.033095010000000 ] - [ -0.165242670000000, -0.828293900000000, -0.317927910000000 ] - [ 0.412330110000000, -0.555233200000000, -0.716509480000000 ]- # 12 (S) - [ -0.640739220000000, 0.167877400000000, 0.033095010000000 ] - [ 0.165242670000000, -0.828293900000000, -0.317927910000000 ] - [ -0.412330110000000, -0.555233200000000, -0.716509480000000 ]- # 13 (S) - [ -0.640739220000000, -0.167877400000000, -0.033095010000000 ] - [ -0.165242670000000, -0.828293900000000, -0.317927910000000 ] - [ 0.412330110000000, -0.555233200000000, -0.716509480000000 ]- # 14 (S) - [ -0.640739220000000, 0.167877400000000, -0.033095010000000 ] - [ 0.165242670000000, -0.828293900000000, 0.317927910000000 ] - [ 0.412330110000000, 0.555233200000000, -0.716509480000000 ]- # 15 (S) - [ -0.640739220000000, 0.167877400000000, 0.033095010000000 ] - [ 0.165242670000000, -0.828293900000000, -0.317927910000000 ] - [ -0.412330110000000, -0.555233200000000, -0.716509480000000 ]- # 16 (S) - [ -0.640739220000000, -0.167877400000000, 0.033095010000000 ] - [ -0.165242670000000, -0.828293900000000, 0.317927910000000 ] - [ -0.412330110000000, 0.555233200000000, -0.716509480000000 ]- # 17 (Pd) - [ 0.002161900000000, -0.223042610000000, 0.029618170000000 ] - [ 0.140117390000000, -1.454387590000000, 0.207970310000000 ] - [ 0.242996970000000, -0.209767720000000, -1.591631390000000 ]- # 18 (Pd) - [ 0.002161900000000, 0.223042610000000, 0.029618170000000 ] - [ -0.140117390000000, -1.454387590000000, -0.207970310000000 ] - [ 0.242996970000000, 0.209767720000000, -1.591631390000000 ]- # 19 (Pd) - [ 0.002161900000000, -0.223042610000000, -0.029618170000000 ] - [ 0.140117390000000, -1.454387590000000, -0.207970310000000 ] - [ -0.242996970000000, 0.209767720000000, -1.591631390000000 ]- # 20 (Pd) - [ 0.002161900000000, 0.223042610000000, -0.029618170000000 ] - [ -0.140117390000000, -1.454387590000000, 0.207970310000000 ] - [ -0.242996970000000, -0.209767720000000, -1.591631390000000 ]- # 21 (Pd) - [ 0.002161900000000, -0.223042610000000, 0.029618170000000 ] - [ 0.140117390000000, -1.454387590000000, 0.207970310000000 ] - [ 0.242996970000000, -0.209767720000000, -1.591631390000000 ]- # 22 (Pd) - [ 0.002161900000000, 0.223042610000000, 0.029618170000000 ] - [ -0.140117390000000, -1.454387590000000, -0.207970310000000 ] - [ 0.242996970000000, 0.209767720000000, -1.591631390000000 ]- # 23 (Pd) - [ 0.002161900000000, -0.223042610000000, -0.029618170000000 ] - [ 0.140117390000000, -1.454387590000000, -0.207970310000000 ] - [ -0.242996970000000, 0.209767720000000, -1.591631390000000 ]- # 24 (Pd) - [ 0.002161900000000, 0.223042610000000, -0.029618170000000 ] - [ -0.140117390000000, -1.454387590000000, 0.207970310000000 ] - [ -0.242996970000000, -0.209767720000000, -1.591631390000000 ]dielectric_constant: - [ 10.272597850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 15.871497290000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 16.099615400000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1183977600000000, -0.0081915000000000, 0.0019336900000000 ] - [ 0.0242326300000000, -0.0193743300000000, 0.0035096600000000 ] - [ 0.0242286100000000, -0.0212749400000000, 0.0042468500000000 ] - [ 0.0249832700000000, -0.0213530300000000, 0.0025773300000000 ] - [ 0.0242037100000000, -0.0204876500000000, 0.0033729300000000 ] - [ 0.0242034200000000, -0.0208096000000000, 0.0034782700000000 ] - [ 0.0577920200000000, -0.0179282200000000, -0.0207369500000000 ] - [ -0.0248033300000000, -0.0205129300000000, -0.0037674300000000 ] - [ -0.0248052800000000, -0.0200623900000000, -0.0030272800000000 ] - [ -0.0252250800000000, -0.0212994200000000, -0.0035810500000000 ] - 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