# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/73c0778c-08a3-4b2d-b715-f776d3ba7c13/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 P2Ir / P2_1/c (14) / materials id 10155](https://mdr.nims.go.jp/datasets/7215e87e-664c-4057-8262-abb7034f6cfb) ## 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:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.736144579999999, 0.000000000000000, -0.010443310000000 ] # a - [ 0.000000000000000, 5.787634650000000, 0.000000000000000 ] # b - 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symbol: Ir # 131 coordinates: [ 0.576135926666667, 0.750146645000000, 0.603567940000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 132 coordinates: [ 0.909469260000000, 0.750146645000000, 0.603567940000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 133 coordinates: [ 0.090530740000000, 0.000146645000000, 0.146432060000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 134 coordinates: [ 0.423864073333333, 0.000146645000000, 0.146432060000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 135 coordinates: [ 0.757197406666667, 0.000146645000000, 0.146432060000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 136 coordinates: [ 0.090530740000000, 0.500146645000000, 0.146432060000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 137 coordinates: [ 0.423864073333333, 0.500146645000000, 0.146432060000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 138 coordinates: [ 0.757197406666667, 0.500146645000000, 0.146432060000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 139 coordinates: [ 0.090530740000000, 0.000146645000000, 0.646432060000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 140 coordinates: [ 0.423864073333333, 0.000146645000000, 0.646432060000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 141 coordinates: [ 0.757197406666667, 0.000146645000000, 0.646432060000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 142 coordinates: [ 0.090530740000000, 0.500146645000000, 0.646432060000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 143 coordinates: [ 0.423864073333333, 0.500146645000000, 0.646432060000000 ] mass: 192.217000 reduced_to: 133 - symbol: Ir # 144 coordinates: [ 0.757197406666667, 0.500146645000000, 0.646432060000000 ] mass: 192.217000 reduced_to: 133born_effective_charge:- # 1 (P) - [ 2.201622920000000, 0.172728140000000, 0.522753730000000 ] - [ 0.174752940000000, 2.206512900000000, -0.274585620000000 ] - [ -0.143866820000000, -0.137869800000000, 2.733026310000000 ]- # 2 (P) - [ 2.201622920000000, -0.172728140000000, 0.522753730000000 ] - [ -0.174752940000000, 2.206512900000000, 0.274585620000000 ] - [ -0.143866820000000, 0.137869800000000, 2.733026310000000 ]- # 3 (P) - [ 2.201622920000000, 0.172728140000000, 0.522753730000000 ] - [ 0.174752940000000, 2.206512900000000, -0.274585620000000 ] - [ -0.143866820000000, -0.137869800000000, 2.733026310000000 ]- # 4 (P) - [ 2.201622920000000, -0.172728140000000, 0.522753730000000 ] - [ -0.174752940000000, 2.206512900000000, 0.274585620000000 ] - [ -0.143866820000000, 0.137869800000000, 2.733026310000000 ]- # 5 (P) - [ 2.952224060000000, -0.185601430000000, -0.255098920000000 ] - [ 0.067853460000000, 2.514838260000000, -0.045589810000000 ] - [ 0.061580740000000, -0.137096620000000, 2.493261510000000 ]- # 6 (P) - [ 2.952224060000000, 0.185601430000000, -0.255098920000000 ] - [ -0.067853460000000, 2.514838260000000, 0.045589810000000 ] - [ 0.061580740000000, 0.137096620000000, 2.493261510000000 ]- # 7 (P) - [ 2.952224060000000, -0.185601430000000, -0.255098920000000 ] - [ 0.067853460000000, 2.514838260000000, -0.045589810000000 ] - [ 0.061580740000000, -0.137096620000000, 2.493261510000000 ]- # 8 (P) - [ 2.952224060000000, 0.185601430000000, -0.255098920000000 ] - [ -0.067853460000000, 2.514838260000000, 0.045589810000000 ] - [ 0.061580740000000, 0.137096620000000, 2.493261510000000 ]- # 9 (Ir) - [ -5.153846980000000, -0.163737950000000, -0.267654800000000 ] - [ -0.658859340000000, -4.721351160000000, 0.425102310000000 ] - [ 0.082286080000000, -0.034753140000000, -5.226287810000000 ]- # 10 (Ir) - [ -5.153846980000000, 0.163737950000000, -0.267654800000000 ] - [ 0.658859340000000, -4.721351160000000, -0.425102310000000 ] - [ 0.082286080000000, 0.034753140000000, -5.226287810000000 ]- # 11 (Ir) - [ -5.153846980000000, -0.163737950000000, -0.267654800000000 ] - [ -0.658859340000000, -4.721351160000000, 0.425102310000000 ] - [ 0.082286080000000, -0.034753140000000, -5.226287810000000 ]- # 12 (Ir) - [ -5.153846980000000, 0.163737950000000, -0.267654800000000 ] - [ 0.658859340000000, -4.721351160000000, -0.425102310000000 ] - 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