# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8fb0666a-82f6-4da2-8545-bc54e632d50b/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 SrBe2(BO3)2 / P2_1/c (14) / materials id 558981](https://mdr.nims.go.jp/datasets/7c797429-8ca5-4eef-aa52-f6d37c8270c3) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 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:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.245784320000000, 0.000000000000000, 0.040598530000000 ] # a - [ 0.000000000000000, 4.496107550000000, 0.000000000000000 ] # b - 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symbol: Be # 10 coordinates: [ 0.078356910000000, 0.596104030000000, 0.951930470000000 ] mass: 9.012182 - symbol: Be # 11 coordinates: [ 0.409441690000000, 0.936125640000000, 0.192677290000000 ] mass: 9.012182 - symbol: Be # 12 coordinates: [ 0.921643090000000, 0.096104030000000, 0.548069530000000 ] mass: 9.012182 - symbol: B # 13 coordinates: [ 0.095692300000000, 0.562351150000000, 0.645189710000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.630382630000000, 0.904350820000000, 0.425245430000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.369617370000000, 0.095649180000000, 0.574754570000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.904307700000000, 0.437648850000000, 0.354810290000000 ] mass: 10.811000 - symbol: B # 17 coordinates: [ 0.095692300000000, 0.937648850000000, 0.145189710000000 ] mass: 10.811000 - symbol: B # 18 coordinates: [ 0.630382630000000, 0.595649180000000, 0.925245430000000 ] mass: 10.811000 - symbol: B # 19 coordinates: [ 0.369617370000000, 0.404350820000000, 0.074754570000000 ] mass: 10.811000 - 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symbol: Sr # 2 coordinates: [ 0.271303460000000, 0.024540330000000, 0.843820260000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.728696540000000, 0.524540330000000, 0.656179740000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.728696540000000, 0.975459670000000, 0.156179740000000 ] mass: 87.620000 reduced_to: 4 - symbol: Be # 5 coordinates: [ 0.590558310000000, 0.436125640000000, 0.307322710000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.409441690000000, 0.563874360000000, 0.692677290000000 ] mass: 9.012182 reduced_to: 6 - symbol: Be # 7 coordinates: [ 0.921643090000000, 0.403895970000000, 0.048069530000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 8 coordinates: [ 0.078356910000000, 0.903895970000000, 0.451930470000000 ] mass: 9.012182 reduced_to: 8 - symbol: Be # 9 coordinates: [ 0.590558310000000, 0.063874360000000, 0.807322710000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.078356910000000, 0.596104030000000, 0.951930470000000 ] mass: 9.012182 reduced_to: 10 - symbol: Be # 11 coordinates: [ 0.409441690000000, 0.936125640000000, 0.192677290000000 ] mass: 9.012182 reduced_to: 11 - symbol: Be # 12 coordinates: [ 0.921643090000000, 0.096104030000000, 0.548069530000000 ] mass: 9.012182 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.095692300000000, 0.562351150000000, 0.645189710000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.630382630000000, 0.904350820000000, 0.425245430000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.369617370000000, 0.095649180000000, 0.574754570000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.904307700000000, 0.437648850000000, 0.354810290000000 ] mass: 10.811000 reduced_to: 16 - symbol: B # 17 coordinates: [ 0.095692300000000, 0.937648850000000, 0.145189710000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.630382630000000, 0.595649180000000, 0.925245430000000 ] mass: 10.811000 reduced_to: 18 - symbol: B # 19 coordinates: [ 0.369617370000000, 0.404350820000000, 0.074754570000000 ] mass: 10.811000 reduced_to: 19 - 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symbol: O # 29 coordinates: [ 0.423932210000000, 0.116767960000000, 0.078216970000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.976920600000000, 0.375103630000000, 0.640625910000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.747407650000000, 0.491874650000000, 0.033301770000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.937636310000000, 0.158889340000000, 0.411538460000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.937636310000000, 0.341110660000000, 0.911538460000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.252592350000000, 0.508125350000000, 0.966698230000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.747407650000000, 0.008125350000000, 0.533301770000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.560821580000000, 0.077803200000000, 0.317445670000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.747809880000000, 0.512150820000000, 0.288084580000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.576067790000000, 0.883232040000000, 0.921783030000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.560821580000000, 0.422196800000000, 0.817445670000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.023079400000000, 0.624896370000000, 0.359374090000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.252592350000000, 0.991874650000000, 0.466698230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.423932210000000, 0.383232040000000, 0.578216970000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.062363690000000, 0.841110660000000, 0.588461540000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.576067790000000, 0.616767960000000, 0.421783030000000 ] mass: 15.999400 reduced_to: 44supercell: lattice: - [ 9.245784320000000, 0.000000000000000, 0.040598530000000 ] # a - [ 0.000000000000000, 13.488322649999999, 0.000000000000000 ] # b - [ -4.886729320000000, 0.000000000000000, 10.660892920000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.271303460000000, 0.158486556666667, 0.343820260000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.271303460000000, 0.491819890000000, 0.343820260000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.271303460000000, 0.825153223333333, 0.343820260000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.271303460000000, 0.008180110000000, 0.843820260000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.271303460000000, 0.341513443333333, 0.843820260000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 6 coordinates: [ 0.271303460000000, 0.674846776666667, 0.843820260000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 7 coordinates: [ 0.728696540000000, 0.174846776666667, 0.656179740000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.728696540000000, 0.508180110000000, 0.656179740000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.728696540000000, 0.841513443333333, 0.656179740000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 10 coordinates: [ 0.728696540000000, 0.325153223333333, 0.156179740000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.728696540000000, 0.658486556666667, 0.156179740000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 12 coordinates: [ 0.728696540000000, 0.991819890000000, 0.156179740000000 ] mass: 87.620000 reduced_to: 10 - symbol: Be # 13 coordinates: [ 0.590558310000000, 0.145375213333333, 0.307322710000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 14 coordinates: [ 0.590558310000000, 0.478708546666667, 0.307322710000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 15 coordinates: [ 0.590558310000000, 0.812041880000000, 0.307322710000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 16 coordinates: [ 0.409441690000000, 0.187958120000000, 0.692677290000000 ] mass: 9.012182 reduced_to: 16 - symbol: Be # 17 coordinates: [ 0.409441690000000, 0.521291453333333, 0.692677290000000 ] mass: 9.012182 reduced_to: 16 - symbol: Be # 18 coordinates: [ 0.409441690000000, 0.854624786666667, 0.692677290000000 ] mass: 9.012182 reduced_to: 16 - 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