# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0120dd34-7c74-4cf9-b33c-29961687f41a/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 BaSn2(HO2)2 / P2_1 (4) / materials id 696946](https://mdr.nims.go.jp/datasets/88a818f9-0895-4c9f-82cc-5d53967a9266) ## 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" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.173900110000000, 0.000000000000000, -0.000257730000000 ] # a - [ 0.000000000000000, 5.767966300000000, 0.000000000000000 ] # b - [ -2.340850070000000, 0.000000000000000, 7.111568850000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.310352080000000, 0.495634380000000, 0.066896890000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.689647920000000, 0.995634380000000, 0.933103110000000 ] mass: 137.327000 - symbol: Sn # 3 coordinates: [ 0.853483520000000, 0.495567770000000, 0.354184390000000 ] mass: 118.710000 - symbol: Sn # 4 coordinates: [ 0.146516480000000, 0.995567770000000, 0.645815610000000 ] mass: 118.710000 - symbol: Sn # 5 coordinates: [ 0.412260020000000, 0.495577520000000, 0.605482120000000 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.587739980000000, 0.995577520000000, 0.394517880000000 ] mass: 118.710000 - symbol: H # 7 coordinates: [ 0.861046520000000, 0.495511070000000, 0.008386010000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.138953480000000, 0.995511070000000, 0.991613990000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.796473130000000, 0.495575790000000, 0.710194280000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.203526870000000, 0.995575790000000, 0.289805720000000 ] mass: 1.007940 - symbol: O # 11 coordinates: [ 0.354494740000000, 0.746435740000000, 0.776341790000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.645505260000000, 0.246435740000000, 0.223658210000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.645572500000000, 0.744767000000000, 0.223646570000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.354427500000000, 0.244767000000000, 0.776353430000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.968237650000000, 0.495413580000000, 0.133241170000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.031762350000000, 0.995413580000000, 0.866758830000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.708707730000000, 0.495517130000000, 0.788397810000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.291292270000000, 0.995517130000000, 0.211602190000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.139395839119646, 0.000000000000000, 0.045883653332124 ] # a* - 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symbol: O # 16 coordinates: [ 0.031762350000000, 0.995413580000000, 0.866758830000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.708707730000000, 0.495517130000000, 0.788397810000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.291292270000000, 0.995517130000000, 0.211602190000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 14.347800220000000, 0.000000000000000, -0.000515460000000 ] # a - [ 0.000000000000000, 11.535932600000001, 0.000000000000000 ] # b - [ -4.681700140000000, 0.000000000000000, 14.223137700000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.155176040000000, 0.247817190000000, 0.033448445000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.655176040000000, 0.247817190000000, 0.033448445000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.155176040000000, 0.747817190000000, 0.033448445000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.655176040000000, 0.747817190000000, 0.033448445000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.155176040000000, 0.247817190000000, 0.533448445000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.655176040000000, 0.247817190000000, 0.533448445000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.155176040000000, 0.747817190000000, 0.533448445000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.655176040000000, 0.747817190000000, 0.533448445000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.344823960000000, 0.497817190000000, 0.466551555000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.844823960000000, 0.497817190000000, 0.466551555000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.344823960000000, 0.997817190000000, 0.466551555000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.844823960000000, 0.997817190000000, 0.466551555000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.344823960000000, 0.497817190000000, 0.966551555000000 ] mass: 137.327000 reduced_to: 9 - 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symbol: O # 131 coordinates: [ 0.354353865000000, 0.747758565000000, 0.394198905000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 132 coordinates: [ 0.854353865000000, 0.747758565000000, 0.394198905000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 133 coordinates: [ 0.354353865000000, 0.247758565000000, 0.894198905000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 134 coordinates: [ 0.854353865000000, 0.247758565000000, 0.894198905000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 135 coordinates: [ 0.354353865000000, 0.747758565000000, 0.894198905000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 136 coordinates: [ 0.854353865000000, 0.747758565000000, 0.894198905000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 137 coordinates: [ 0.145646135000000, 0.497758565000000, 0.105801095000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 138 coordinates: [ 0.645646135000000, 0.497758565000000, 0.105801095000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 139 coordinates: [ 0.145646135000000, 0.997758565000000, 0.105801095000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 140 coordinates: [ 0.645646135000000, 0.997758565000000, 0.105801095000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 141 coordinates: [ 0.145646135000000, 0.497758565000000, 0.605801095000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 142 coordinates: [ 0.645646135000000, 0.497758565000000, 0.605801095000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 143 coordinates: [ 0.145646135000000, 0.997758565000000, 0.605801095000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 144 coordinates: [ 0.645646135000000, 0.997758565000000, 0.605801095000000 ] mass: 15.999400 reduced_to: 137born_effective_charge:- # 1 (Ba) - [ 2.641320210000000, 0.000096890000000, -0.064841600000000 ] - [ -0.000520310000000, 2.426715390000000, 0.000165380000000 ] - [ -0.126971630000000, -0.000115870000000, 2.998500080000000 ]- # 2 (Ba) - [ 2.641320210000000, -0.000096890000000, -0.064841600000000 ] - [ 0.000520310000000, 2.426715390000000, -0.000165380000000 ] - [ -0.126971630000000, 0.000115870000000, 2.998500080000000 ]- # 3 (Sn) - 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