# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/05bff28b-5f5f-4f1c-8df5-1f1c386900a7/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 Sr4Ta2O9 / P-3c1 (165) / materials id 769268](https://mdr.nims.go.jp/datasets/48a9756f-0946-4e9d-bc82-bb80a4689ea2) ## 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: "P-3c1" number: 165 Hall_symbol: "-P 3 2\"c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.884255030000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.942127520000000, 5.095914330000000, 0.000000000000000 ] # b - 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symbol: O # 108 coordinates: [ 0.633626910000000, 0.656179115000000, 0.908486030000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.343820885000000, 0.477447790000000, 0.908486030000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.843820885000000, 0.477447790000000, 0.908486030000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.343820885000000, 0.977447790000000, 0.908486030000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.843820885000000, 0.977447790000000, 0.908486030000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.375622715000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.875622715000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.375622715000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.875622715000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.343820885000000, 0.366373090000000, 0.408486030000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.843820885000000, 0.366373090000000, 0.408486030000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.343820885000000, 0.866373090000000, 0.408486030000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.843820885000000, 0.866373090000000, 0.408486030000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Sr) - [ 2.822204410000000, -0.040492400000000, 0.000000000000000 ] - [ 0.040492400000000, 2.822204410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.835415800000000 ]- # 2 (Sr) - [ 2.829923810000000, 0.012766360000000, 0.000000000000000 ] - [ -0.012766360000000, 2.829923810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.766279690000000 ]- # 3 (Sr) - [ 2.829923809988198, -0.012766359979559, 0.000000000000000 ] - [ 0.012766360020441, 2.829923810011802, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.766279690000000 ]- # 4 (Sr) - [ 2.822204410037433, 0.040492399935165, 0.000000000000000 ] - [ -0.040492400064835, 2.822204409962567, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.835415800000000 ]- # 5 (Sr) - [ 2.829923809988198, -0.012766359979559, 0.000000000000000 ] - [ 0.012766360020441, 2.829923810011802, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.766279690000000 ]- # 6 (Sr) - [ 2.829923810000000, 0.012766360000000, 0.000000000000000 ] - [ -0.012766360000000, 2.829923810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.766279690000000 ]- # 7 (Sr) - [ 2.822204410037433, 0.040492399935165, 0.000000000000000 ] - [ -0.040492400064835, 2.822204409962567, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.835415800000000 ]- # 8 (Sr) - [ 2.822204410000000, -0.040492400000000, 0.000000000000000 ] - [ 0.040492400000000, 2.822204410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.835415800000000 ]- # 9 (Ta) - 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[ 0.568949098238408, -3.060205150087080, -0.738710350189345 ] - [ 0.564343177669715, -0.928140946545632, -2.047577400000000 ]- # 20 (O) - [ -3.207440765028734, 0.274286678708474, -0.861214787267122 ] - [ 0.313929530558722, -1.599677944971266, -0.014247069810654 ] - [ -1.085965227669715, -0.024665053454368, -2.047577400000000 ]- # 21 (O) - [ -2.256323741693626, 0.863057200000000, -0.418269070000000 ] - [ 0.823414350577857, -2.550794968306374, 0.752957419179207 ] - [ -0.521622051869745, 0.952806000000000, -2.047577400000000 ]- # 22 (O) - [ -2.886860567714858, 0.000000004490822, -0.000000001446945 ] - [ 0.000000004417530, -1.595212712285142, 0.280141342982269 ] - [ -0.000000002084385, 0.203528843264374, -2.507579280000000 ]- # 23 (O) - [ -2.256323741693626, 0.863057200000000, -0.418269070000000 ] - [ 0.823414350577857, -2.550794968306374, 0.752957419179207 ] - [ -0.521622051869745, 0.952806000000000, -2.047577400000000 ]- # 24 (O) - [ -3.207440765028734, 0.274286678708474, -0.861214787267122 ] - 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