# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6656d1e4-9293-4e0b-a6d9-def9e94b9f56/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 Ba2Ca(BO3)2 / C2/m (12) / materials id 549737](https://mdr.nims.go.jp/datasets/98b56b54-de1e-4444-b29b-23d94c906858) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: O # 42 coordinates: [ 0.481111240000000, 0.610493260000000, 0.362707450000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 43 coordinates: [ 0.481111240000000, 0.110493260000000, 0.862707450000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 44 coordinates: [ 0.481111240000000, 0.610493260000000, 0.862707450000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 45 coordinates: [ 0.518888760000000, 0.110493260000000, 0.137292550000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.518888760000000, 0.610493260000000, 0.137292550000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 47 coordinates: [ 0.518888760000000, 0.110493260000000, 0.637292550000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 48 coordinates: [ 0.518888760000000, 0.610493260000000, 0.637292550000000 ] mass: 15.999400 reduced_to: 21 - symbol: B # 49 coordinates: [ 0.937781300000000, 0.250000000000000, 0.122782310000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 50 coordinates: [ 0.937781300000000, 0.750000000000000, 0.122782310000000 ] mass: 10.811000 reduced_to: 49 - 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symbol: B # 60 coordinates: [ 0.437781300000000, 0.500000000000000, 0.622782310000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 61 coordinates: [ 0.562218700000000, 0.000000000000000, 0.377217690000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 62 coordinates: [ 0.562218700000000, 0.500000000000000, 0.377217690000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 63 coordinates: [ 0.562218700000000, 0.000000000000000, 0.877217690000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 64 coordinates: [ 0.562218700000000, 0.500000000000000, 0.877217690000000 ] mass: 10.811000 reduced_to: 53 - symbol: Ba # 65 coordinates: [ 0.788541380000000, 0.000000000000000, 0.157220560000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.788541380000000, 0.500000000000000, 0.157220560000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.788541380000000, 0.000000000000000, 0.657220560000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.788541380000000, 0.500000000000000, 0.657220560000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.211458620000000, 0.000000000000000, 0.342779440000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.211458620000000, 0.500000000000000, 0.342779440000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.211458620000000, 0.000000000000000, 0.842779440000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.211458620000000, 0.500000000000000, 0.842779440000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.288541380000000, 0.250000000000000, 0.157220560000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 74 coordinates: [ 0.288541380000000, 0.750000000000000, 0.157220560000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 75 coordinates: [ 0.288541380000000, 0.250000000000000, 0.657220560000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 76 coordinates: [ 0.288541380000000, 0.750000000000000, 0.657220560000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 77 coordinates: [ 0.711458620000000, 0.250000000000000, 0.342779440000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 78 coordinates: [ 0.711458620000000, 0.750000000000000, 0.342779440000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 79 coordinates: [ 0.711458620000000, 0.250000000000000, 0.842779440000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 80 coordinates: [ 0.711458620000000, 0.750000000000000, 0.842779440000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ca # 81 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 82 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 83 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 86 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 87 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 88 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 81born_effective_charge:- # 1 (O) - [ -2.572584620000000, 0.000000000000000, -0.494836900000000 ] - [ -0.000000000000000, -1.783825090000000, -0.000000000000000 ] - [ -0.464819480000000, 0.000000000000000, -1.480362900000000 ]- # 2 (O) - [ -2.079898690000000, -0.296302840000000, -0.034675730000000 ] - [ -0.282311490000000, -2.495644870000000, -0.080944760000000 ] - [ -0.092439120000000, -0.092362500000000, -1.450095440000000 ]- # 3 (O) - [ -2.079898690000000, 0.296302840000000, -0.034675730000000 ] - [ 0.282311490000000, -2.495644870000000, 0.080944760000000 ] - [ -0.092439120000000, 0.092362500000000, -1.450095440000000 ]- # 4 (O) - [ -2.572584620000000, 0.000000000000000, -0.494836900000000 ] - [ -0.000000000000000, -1.783825090000000, -0.000000000000000 ] - 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