# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cafa1718-6cf8-484c-9a62-54e3d1ac3118/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 Pd(PbBr3)2 / P2_1/c (14) / materials id 28983](https://mdr.nims.go.jp/datasets/65b5e513-8745-40fa-b116-d94a21c59a83) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.381130340000000, 0.000000000000000, -0.008629370000000 ] # a - [ 0.000000000000000, 6.584397730000000, 0.000000000000000 ] # b - [ -0.107019150000000, 0.000000000000000, 8.256452950000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.442127110000000, 0.348815740000000, 0.829390730000000 ] mass: 79.904000 - symbol: Br # 2 coordinates: [ 0.557872890000000, 0.848815740000000, 0.670609270000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.557872890000000, 0.651184260000000, 0.170609270000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.442127110000000, 0.151184260000000, 0.329390730000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.051998800000000, 0.305407060000000, 0.843202430000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.948001200000000, 0.805407060000000, 0.656797570000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.246027840000000, 0.613525850000000, 0.475063420000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.753972160000000, 0.113525850000000, 0.024936580000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.753972160000000, 0.386474150000000, 0.524936580000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.246027840000000, 0.886474150000000, 0.975063420000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.051998800000000, 0.194592940000000, 0.343202430000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.948001200000000, 0.694592940000000, 0.156797570000000 ] mass: 79.904000 - symbol: Pd # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pb # 15 coordinates: [ 0.274977140000000, 0.045070910000000, 0.619048530000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.725022860000000, 0.545070910000000, 0.880951470000000 ] mass: 207.200000 - symbol: Pb # 17 coordinates: [ 0.725022860000000, 0.954929090000000, 0.380951470000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.274977140000000, 0.454929090000000, 0.119048530000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.106598233589500, 0.000000000000000, 0.001381713481484 ] # a* - [ 0.000000000000000, 0.151874179083043, 0.000000000000000 ] # b* - [ 0.000111412928113, 0.000000000000000, 0.121118830249843 ] # c*unit_cell: lattice: - [ 9.381130340000000, 0.000000000000000, -0.008629370000000 ] # a - [ 0.000000000000000, 6.584397730000000, 0.000000000000000 ] # b - [ -0.107019150000000, 0.000000000000000, 8.256452950000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.442127110000000, 0.348815740000000, 0.829390730000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.557872890000000, 0.848815740000000, 0.670609270000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.557872890000000, 0.651184260000000, 0.170609270000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.442127110000000, 0.151184260000000, 0.329390730000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.051998800000000, 0.305407060000000, 0.843202430000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.948001200000000, 0.805407060000000, 0.656797570000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.246027840000000, 0.613525850000000, 0.475063420000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.753972160000000, 0.113525850000000, 0.024936580000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.753972160000000, 0.386474150000000, 0.524936580000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.246027840000000, 0.886474150000000, 0.975063420000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.051998800000000, 0.194592940000000, 0.343202430000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.948001200000000, 0.694592940000000, 0.156797570000000 ] mass: 79.904000 reduced_to: 12 - symbol: Pd # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 13 - symbol: Pd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.274977140000000, 0.045070910000000, 0.619048530000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.725022860000000, 0.545070910000000, 0.880951470000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.725022860000000, 0.954929090000000, 0.380951470000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.274977140000000, 0.454929090000000, 0.119048530000000 ] mass: 207.200000 reduced_to: 18supercell: lattice: - [ 18.762260680000001, 0.000000000000000, -0.017258740000000 ] # a - [ 0.000000000000000, 13.168795460000000, 0.000000000000000 ] # b - [ -0.214038300000000, 0.000000000000000, 16.512905900000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.221063555000000, 0.174407870000000, 0.414695365000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.721063555000000, 0.174407870000000, 0.414695365000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 3 coordinates: [ 0.221063555000000, 0.674407870000000, 0.414695365000000 ] mass: 79.904000 reduced_to: 1 - 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symbol: Br # 85 coordinates: [ 0.025999400000000, 0.097296470000000, 0.671601215000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 86 coordinates: [ 0.525999400000000, 0.097296470000000, 0.671601215000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 87 coordinates: [ 0.025999400000000, 0.597296470000000, 0.671601215000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 88 coordinates: [ 0.525999400000000, 0.597296470000000, 0.671601215000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 89 coordinates: [ 0.474000600000000, 0.347296470000000, 0.078398785000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 90 coordinates: [ 0.974000600000000, 0.347296470000000, 0.078398785000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 91 coordinates: [ 0.474000600000000, 0.847296470000000, 0.078398785000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 92 coordinates: [ 0.974000600000000, 0.847296470000000, 0.078398785000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 93 coordinates: [ 0.474000600000000, 0.347296470000000, 0.578398785000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 94 coordinates: [ 0.974000600000000, 0.347296470000000, 0.578398785000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 95 coordinates: [ 0.474000600000000, 0.847296470000000, 0.578398785000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 96 coordinates: [ 0.974000600000000, 0.847296470000000, 0.578398785000000 ] mass: 79.904000 reduced_to: 89 - symbol: Pd # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 98 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 99 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 100 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 102 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 103 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 104 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pd # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 105 - symbol: Pb # 113 coordinates: [ 0.137488570000000, 0.022535455000000, 0.309524265000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 114 coordinates: [ 0.637488570000000, 0.022535455000000, 0.309524265000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 115 coordinates: [ 0.137488570000000, 0.522535455000000, 0.309524265000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 116 coordinates: [ 0.637488570000000, 0.522535455000000, 0.309524265000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 117 coordinates: [ 0.137488570000000, 0.022535455000000, 0.809524265000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 118 coordinates: [ 0.637488570000000, 0.022535455000000, 0.809524265000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 119 coordinates: [ 0.137488570000000, 0.522535455000000, 0.809524265000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 120 coordinates: [ 0.637488570000000, 0.522535455000000, 0.809524265000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 121 coordinates: [ 0.362511430000000, 0.272535455000000, 0.440475735000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 122 coordinates: [ 0.862511430000000, 0.272535455000000, 0.440475735000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 123 coordinates: [ 0.362511430000000, 0.772535455000000, 0.440475735000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 124 coordinates: [ 0.862511430000000, 0.772535455000000, 0.440475735000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 125 coordinates: [ 0.362511430000000, 0.272535455000000, 0.940475735000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 126 coordinates: [ 0.862511430000000, 0.272535455000000, 0.940475735000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 127 coordinates: [ 0.362511430000000, 0.772535455000000, 0.940475735000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 128 coordinates: [ 0.862511430000000, 0.772535455000000, 0.940475735000000 ] mass: 207.200000 reduced_to: 121 - symbol: Pb # 129 coordinates: [ 0.362511430000000, 0.477464545000000, 0.190475735000000 ] mass: 207.200000 reduced_to: 129 - symbol: Pb # 130 coordinates: [ 0.862511430000000, 0.477464545000000, 0.190475735000000 ] mass: 207.200000 reduced_to: 129 - symbol: Pb # 131 coordinates: [ 0.362511430000000, 0.977464545000000, 0.190475735000000 ] mass: 207.200000 reduced_to: 129 - symbol: Pb # 132 coordinates: [ 0.862511430000000, 0.977464545000000, 0.190475735000000 ] mass: 207.200000 reduced_to: 129 - symbol: Pb # 133 coordinates: [ 0.362511430000000, 0.477464545000000, 0.690475735000000 ] mass: 207.200000 reduced_to: 129 - symbol: Pb # 134 coordinates: [ 0.862511430000000, 0.477464545000000, 0.690475735000000 ] mass: 207.200000 reduced_to: 129 - symbol: Pb # 135 coordinates: [ 0.362511430000000, 0.977464545000000, 0.690475735000000 ] mass: 207.200000 reduced_to: 129 - symbol: Pb # 136 coordinates: [ 0.862511430000000, 0.977464545000000, 0.690475735000000 ] mass: 207.200000 reduced_to: 129 - symbol: Pb # 137 coordinates: [ 0.137488570000000, 0.227464545000000, 0.059524265000000 ] mass: 207.200000 reduced_to: 137 - symbol: Pb # 138 coordinates: [ 0.637488570000000, 0.227464545000000, 0.059524265000000 ] mass: 207.200000 reduced_to: 137 - symbol: Pb # 139 coordinates: [ 0.137488570000000, 0.727464545000000, 0.059524265000000 ] mass: 207.200000 reduced_to: 137 - symbol: Pb # 140 coordinates: [ 0.637488570000000, 0.727464545000000, 0.059524265000000 ] mass: 207.200000 reduced_to: 137 - symbol: Pb # 141 coordinates: [ 0.137488570000000, 0.227464545000000, 0.559524265000000 ] mass: 207.200000 reduced_to: 137 - symbol: Pb # 142 coordinates: [ 0.637488570000000, 0.227464545000000, 0.559524265000000 ] mass: 207.200000 reduced_to: 137 - symbol: Pb # 143 coordinates: [ 0.137488570000000, 0.727464545000000, 0.559524265000000 ] mass: 207.200000 reduced_to: 137 - symbol: Pb # 144 coordinates: [ 0.637488570000000, 0.727464545000000, 0.559524265000000 ] mass: 207.200000 reduced_to: 137born_effective_charge:- # 1 (Br) - [ -2.517753470000000, -0.685965910000000, 0.055834310000000 ] - [ -0.823461800000000, -1.403962800000000, -0.945776250000000 ] - [ 0.143433770000000, -0.696637070000000, -1.819185540000000 ]- # 2 (Br) - [ -2.517753470000000, 0.685965910000000, 0.055834310000000 ] - [ 0.823461800000000, -1.403962800000000, 0.945776250000000 ] - [ 0.143433770000000, 0.696637070000000, -1.819185540000000 ]- # 3 (Br) - [ -2.517753470000000, -0.685965910000000, 0.055834310000000 ] - [ -0.823461800000000, -1.403962800000000, -0.945776250000000 ] - [ 0.143433770000000, -0.696637070000000, -1.819185540000000 ]- # 4 (Br) - [ -2.517753470000000, 0.685965910000000, 0.055834310000000 ] - [ 0.823461800000000, -1.403962800000000, 0.945776250000000 ] - [ 0.143433770000000, 0.696637070000000, -1.819185540000000 ]- # 5 (Br) - [ -1.270216210000000, 0.051818300000000, -0.062096970000000 ] - [ -0.314377450000000, -1.439912120000000, -0.661346400000000 ] - [ 0.287894620000000, 0.116939530000000, -0.712149740000000 ]- # 6 (Br) - [ -1.270216210000000, -0.051818300000000, -0.062096970000000 ] - [ 0.314377450000000, -1.439912120000000, 0.661346400000000 ] - [ 0.287894620000000, -0.116939530000000, -0.712149740000000 ]- # 7 (Br) - [ -0.850161050000000, -0.367024460000000, 0.246475160000000 ] - [ -0.307792100000000, -1.159820820000000, -0.433625780000000 ] - [ 0.075634790000000, -0.443837070000000, -1.185680560000000 ]- # 8 (Br) - [ -0.850161050000000, 0.367024460000000, 0.246475160000000 ] - [ 0.307792100000000, -1.159820820000000, 0.433625780000000 ] - [ 0.075634790000000, 0.443837070000000, -1.185680560000000 ]- # 9 (Br) - [ -0.850161050000000, -0.367024460000000, 0.246475160000000 ] - [ -0.307792100000000, -1.159820820000000, -0.433625780000000 ] - [ 0.075634790000000, -0.443837070000000, -1.185680560000000 ]- # 10 (Br) - [ -0.850161050000000, 0.367024460000000, 0.246475160000000 ] - [ 0.307792100000000, -1.159820820000000, 0.433625780000000 ] - [ 0.075634790000000, 0.443837070000000, -1.185680560000000 ]- # 11 (Br) - [ -1.270216210000000, -0.051818300000000, -0.062096970000000 ] - [ 0.314377450000000, -1.439912120000000, 0.661346400000000 ] - [ 0.287894620000000, -0.116939530000000, -0.712149740000000 ]- # 12 (Br) - [ -1.270216210000000, 0.051818300000000, -0.062096970000000 ] - [ -0.314377450000000, -1.439912120000000, -0.661346400000000 ] - [ 0.287894620000000, 0.116939530000000, -0.712149740000000 ]- # 13 (Pd) - [ 0.949527710000000, -0.087614200000000, -0.207989600000000 ] - [ 0.124494850000000, 0.907725760000000, 0.476578000000000 ] - [ -0.801728830000000, 0.317159870000000, -0.606640380000000 ]- # 14 (Pd) - [ 0.949527710000000, 0.087614200000000, -0.207989600000000 ] - [ -0.124494850000000, 0.907725760000000, -0.476578000000000 ] - [ -0.801728830000000, -0.317159870000000, -0.606640380000000 ]- # 15 (Pb) - [ 4.163366880000000, 0.337209410000000, -0.136217700000000 ] - [ 0.053909260000000, 3.549832860000000, -0.074382110000000 ] - [ -0.106098770000000, 0.611930650000000, 4.020336040000000 ]- # 16 (Pb) - [ 4.163366880000000, -0.337209410000000, -0.136217700000000 ] - [ -0.053909260000000, 3.549832860000000, 0.074382110000000 ] - [ -0.106098770000000, -0.611930650000000, 4.020336040000000 ]- # 17 (Pb) - [ 4.163366880000000, 0.337209410000000, -0.136217700000000 ] - [ 0.053909260000000, 3.549832860000000, -0.074382110000000 ] - [ -0.106098770000000, 0.611930650000000, 4.020336040000000 ]- # 18 (Pb) - [ 4.163366880000000, -0.337209410000000, -0.136217700000000 ] - [ -0.053909260000000, 3.549832860000000, 0.074382110000000 ] - [ -0.106098770000000, -0.611930650000000, 4.020336040000000 ]dielectric_constant: - [ 7.118690980000000, 0.000000000000000, -0.307227170000000 ] - [ 0.000000000000000, 7.396968700000000, 0.000000000000000 ] - [ -0.307227610000000, 0.000000000000000, 7.603504450000000 ]displacements:- atom: 1 displacement: [ 0.0099999957692480, 0.0000000000000000, -0.0000091986424198 ] forces: - 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