# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3bebf436-74af-44ec-b44e-459543b7083e/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 IrS2 / Pnma (62) / materials id 2833](https://mdr.nims.go.jp/datasets/24bdc9f1-2f18-46f5-9bf1-f258ca884685) ## 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:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 19.724068230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.577629500000000, 0.000000000000000 ] # b - 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symbol: Ir # 126 coordinates: [ 0.577626160000000, 0.750000000000000, 0.962890405000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 127 coordinates: [ 0.422373840000000, 0.250000000000000, 0.037109595000000 ] mass: 192.217000 reduced_to: 127 - symbol: Ir # 128 coordinates: [ 0.422373840000000, 0.583333333333333, 0.037109595000000 ] mass: 192.217000 reduced_to: 127 - symbol: Ir # 129 coordinates: [ 0.422373840000000, 0.916666666666667, 0.037109595000000 ] mass: 192.217000 reduced_to: 127 - symbol: Ir # 130 coordinates: [ 0.422373840000000, 0.250000000000000, 0.537109595000000 ] mass: 192.217000 reduced_to: 127 - symbol: Ir # 131 coordinates: [ 0.422373840000000, 0.583333333333333, 0.537109595000000 ] mass: 192.217000 reduced_to: 127 - symbol: Ir # 132 coordinates: [ 0.422373840000000, 0.916666666666667, 0.537109595000000 ] mass: 192.217000 reduced_to: 127 - symbol: Ir # 133 coordinates: [ 0.922373840000000, 0.250000000000000, 0.212890405000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 134 coordinates: [ 0.922373840000000, 0.583333333333333, 0.212890405000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 135 coordinates: [ 0.922373840000000, 0.916666666666667, 0.212890405000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 136 coordinates: [ 0.922373840000000, 0.250000000000000, 0.712890405000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 137 coordinates: [ 0.922373840000000, 0.583333333333333, 0.712890405000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 138 coordinates: [ 0.922373840000000, 0.916666666666667, 0.712890405000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 139 coordinates: [ 0.077626160000000, 0.083333333333333, 0.287109595000000 ] mass: 192.217000 reduced_to: 139 - symbol: Ir # 140 coordinates: [ 0.077626160000000, 0.416666666666667, 0.287109595000000 ] mass: 192.217000 reduced_to: 139 - symbol: Ir # 141 coordinates: [ 0.077626160000000, 0.750000000000000, 0.287109595000000 ] mass: 192.217000 reduced_to: 139 - symbol: Ir # 142 coordinates: [ 0.077626160000000, 0.083333333333333, 0.787109595000000 ] mass: 192.217000 reduced_to: 139 - symbol: Ir # 143 coordinates: [ 0.077626160000000, 0.416666666666667, 0.787109595000000 ] mass: 192.217000 reduced_to: 139 - symbol: Ir # 144 coordinates: [ 0.077626160000000, 0.750000000000000, 0.787109595000000 ] mass: 192.217000 reduced_to: 139born_effective_charge:- # 1 (S) - [ 0.456316040000000, 0.000000000000000, 0.274226110000000 ] - [ 0.000000000000000, -0.084307500000000, 0.000000000000000 ] - [ 0.738067770000000, 0.000000000000000, 0.519291930000000 ]- # 2 (S) - [ 0.456316040000000, 0.000000000000000, 0.274226110000000 ] - [ 0.000000000000000, -0.084307500000000, 0.000000000000000 ] - [ 0.738067770000000, 0.000000000000000, 0.519291930000000 ]- # 3 (S) - [ 0.456316040000000, 0.000000000000000, -0.274226110000000 ] - [ 0.000000000000000, -0.084307500000000, 0.000000000000000 ] - [ -0.738067770000000, 0.000000000000000, 0.519291930000000 ]- # 4 (S) - [ 0.456316040000000, 0.000000000000000, -0.274226110000000 ] - [ 0.000000000000000, -0.084307500000000, 0.000000000000000 ] - [ -0.738067770000000, 0.000000000000000, 0.519291930000000 ]- # 5 (S) - [ 1.448659250000000, 0.000000000000000, -0.613029680000000 ] - [ 0.000000000000000, 1.350048720000000, 0.000000000000000 ] - [ -0.865582750000000, 0.000000000000000, 1.762817810000000 ]- # 6 (S) - [ 1.448659250000000, 0.000000000000000, -0.613029680000000 ] - [ 0.000000000000000, 1.350048720000000, 0.000000000000000 ] - [ -0.865582750000000, 0.000000000000000, 1.762817810000000 ]- # 7 (S) - [ 1.448659250000000, 0.000000000000000, 0.613029680000000 ] - [ 0.000000000000000, 1.350048720000000, 0.000000000000000 ] - [ 0.865582750000000, 0.000000000000000, 1.762817810000000 ]- # 8 (S) - [ 1.448659250000000, 0.000000000000000, 0.613029680000000 ] - [ 0.000000000000000, 1.350048720000000, 0.000000000000000 ] - [ 0.865582750000000, 0.000000000000000, 1.762817810000000 ]- # 9 (S) - [ 2.497800130000000, 0.000000000000000, -0.957465980000000 ] - [ 0.000000000000000, 1.446972210000000, 0.000000000000000 ] - [ -0.231211530000000, 0.000000000000000, 1.696867310000000 ]- # 10 (S) - [ 2.497800130000000, 0.000000000000000, -0.957465980000000 ] - [ 0.000000000000000, 1.446972210000000, 0.000000000000000 ] - [ -0.231211530000000, 0.000000000000000, 1.696867310000000 ]- # 11 (S) - [ 2.497800130000000, 0.000000000000000, 0.957465980000000 ] - [ 0.000000000000000, 1.446972210000000, 0.000000000000000 ] - [ 0.231211530000000, 0.000000000000000, 1.696867310000000 ]- # 12 (S) - [ 2.497800130000000, 0.000000000000000, 0.957465980000000 ] - [ 0.000000000000000, 1.446972210000000, 0.000000000000000 ] - [ 0.231211530000000, 0.000000000000000, 1.696867310000000 ]- # 13 (S) - [ 0.521382770000000, 0.000000000000000, 0.593458560000000 ] - [ 0.000000000000000, 0.612101390000000, 0.000000000000000 ] - [ 0.228816510000000, 0.000000000000000, 1.540713200000000 ]- # 14 (S) - [ 0.521382770000000, 0.000000000000000, 0.593458560000000 ] - [ 0.000000000000000, 0.612101390000000, 0.000000000000000 ] - [ 0.228816510000000, 0.000000000000000, 1.540713200000000 ]- # 15 (S) - [ 0.521382770000000, 0.000000000000000, -0.593458560000000 ] - [ 0.000000000000000, 0.612101390000000, 0.000000000000000 ] - [ -0.228816510000000, 0.000000000000000, 1.540713200000000 ]- # 16 (S) - [ 0.521382770000000, 0.000000000000000, -0.593458560000000 ] - [ 0.000000000000000, 0.612101390000000, 0.000000000000000 ] - [ -0.228816510000000, 0.000000000000000, 1.540713200000000 ]- # 17 (Ir) - [ -3.397969760000000, 0.000000000000000, -0.088371370000000 ] - [ 0.000000000000000, -2.304910170000000, 0.000000000000000 ] - [ 0.150322830000000, 0.000000000000000, -3.134707830000000 ]- # 18 (Ir) - [ -3.397969760000000, 0.000000000000000, -0.088371370000000 ] - [ 0.000000000000000, -2.304910170000000, 0.000000000000000 ] - [ 0.150322830000000, 0.000000000000000, -3.134707830000000 ]- # 19 (Ir) - [ -3.397969760000000, 0.000000000000000, 0.088371370000000 ] - [ 0.000000000000000, -2.304910170000000, 0.000000000000000 ] - [ -0.150322830000000, 0.000000000000000, -3.134707830000000 ]- # 20 (Ir) - 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