# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2ffa9381-25c0-4fac-9066-0c15ff36c3fe/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 BaCa(CO3)2 / P2_1/m (11) / materials id 6568](https://mdr.nims.go.jp/datasets/6d454849-859a-4488-9f73-e4605074347d) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.521381510000000, 0.000000000000000, -0.019570270000000 ] # a - [ 0.000000000000000, 5.236741360000000, 0.000000000000000 ] # b - 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symbol: Ba # 20 coordinates: [ 0.289281530000000, 0.750000000000000, 0.147826020000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.153475855044493, 0.000000000000000, 0.044690406345731 ] # a* - [ 0.000000000000000, 0.190958447487657, 0.000000000000000 ] # b* - [ 0.000387920483449, 0.000000000000000, 0.129266354941158 ] # c*unit_cell: lattice: - [ 6.521381510000000, 0.000000000000000, -0.019570270000000 ] # a - [ 0.000000000000000, 5.236741360000000, 0.000000000000000 ] # b - [ -2.254594320000000, 0.000000000000000, 7.742730920000000 ] # c points: - symbol: C # 1 coordinates: [ 0.747058290000000, 0.750000000000000, 0.615003110000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.252941710000000, 0.250000000000000, 0.384996890000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.248341420000000, 0.250000000000000, 0.899097370000000 ] mass: 12.010700 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.751658580000000, 0.750000000000000, 0.100902630000000 ] mass: 12.010700 reduced_to: 4 - 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symbol: O # 36 coordinates: [ 0.929928340000000, 0.875000000000000, 0.989941730000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.070071660000000, 0.125000000000000, 0.010058270000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.570071660000000, 0.125000000000000, 0.010058270000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.070071660000000, 0.625000000000000, 0.010058270000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.570071660000000, 0.625000000000000, 0.010058270000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.345649535000000, 0.268210845000000, 0.154087850000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.845649535000000, 0.268210845000000, 0.154087850000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.345649535000000, 0.768210845000000, 0.154087850000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.845649535000000, 0.768210845000000, 0.154087850000000 ] mass: 15.999400 reduced_to: 41 - 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symbol: O # 54 coordinates: [ 0.654350465000000, 0.231789155000000, 0.845912150000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.154350465000000, 0.731789155000000, 0.845912150000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.654350465000000, 0.731789155000000, 0.845912150000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.219453525000000, 0.125000000000000, 0.363239780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.719453525000000, 0.125000000000000, 0.363239780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.219453525000000, 0.625000000000000, 0.363239780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.719453525000000, 0.625000000000000, 0.363239780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.280546475000000, 0.375000000000000, 0.636760220000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.780546475000000, 0.375000000000000, 0.636760220000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.280546475000000, 0.875000000000000, 0.636760220000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.780546475000000, 0.875000000000000, 0.636760220000000 ] mass: 15.999400 reduced_to: 61 - symbol: Ca # 65 coordinates: [ 0.098165510000000, 0.375000000000000, 0.622931810000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 66 coordinates: [ 0.598165510000000, 0.375000000000000, 0.622931810000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 67 coordinates: [ 0.098165510000000, 0.875000000000000, 0.622931810000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 68 coordinates: [ 0.598165510000000, 0.875000000000000, 0.622931810000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 69 coordinates: [ 0.401834490000000, 0.125000000000000, 0.377068190000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 70 coordinates: [ 0.901834490000000, 0.125000000000000, 0.377068190000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 71 coordinates: [ 0.401834490000000, 0.625000000000000, 0.377068190000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 72 coordinates: [ 0.901834490000000, 0.625000000000000, 0.377068190000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.355359235000000, 0.125000000000000, 0.852173980000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.855359235000000, 0.125000000000000, 0.852173980000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.355359235000000, 0.625000000000000, 0.852173980000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.855359235000000, 0.625000000000000, 0.852173980000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.144640765000000, 0.375000000000000, 0.147826020000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.644640765000000, 0.375000000000000, 0.147826020000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.144640765000000, 0.875000000000000, 0.147826020000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.644640765000000, 0.875000000000000, 0.147826020000000 ] mass: 137.327000 reduced_to: 77born_effective_charge:- # 1 (C) - [ 3.069256730000001, 0.000000000000000, -0.372617820000000 ] - [ 0.000000000000000, 3.134469640000000, 0.000000000000000 ] - [ -0.496780470000000, 0.000000000000000, 0.368010190000000 ]- # 2 (C) - [ 3.069256730000001, 0.000000000000000, -0.372617820000000 ] - [ 0.000000000000000, 3.134469640000000, 0.000000000000000 ] - [ -0.496780470000000, 0.000000000000000, 0.368010190000000 ]- # 3 (C) - [ 1.950402850000000, 0.000000000000000, -1.511004670000000 ] - [ 0.000000000000000, 3.180720830000000, 0.000000000000000 ] - [ -1.349294930000000, 0.000000000000000, 1.283552950000000 ]- # 4 (C) - [ 1.950402850000000, 0.000000000000000, -1.511004669999999 ] - [ 0.000000000000000, 3.180720830000000, 0.000000000000000 ] - [ -1.349294930000000, 0.000000000000000, 1.283552950000000 ]- # 5 (O) - [ -1.594288590000000, -0.466223380000000, 0.248633830000000 ] - [ -0.495197930000000, -2.272705610000000, 0.150158680000000 ] - [ 0.241216910000000, 0.183952660000000, -1.023469980000000 ]- # 6 (O) - [ -1.594288590000000, 0.466223380000000, 0.248633830000000 ] - [ 0.495197930000000, -2.272705610000000, -0.150158680000000 ] - [ 0.241216910000000, -0.183952660000000, -1.023469980000000 ]- # 7 (O) - [ -1.594288590000000, 0.466223380000000, 0.248633830000000 ] - [ 0.495197930000000, -2.272705610000000, -0.150158680000000 ] - [ 0.241216910000000, -0.183952660000000, -1.023469980000000 ]- # 8 (O) - [ -1.594288590000000, -0.466223380000000, 0.248633830000000 ] - [ -0.495197930000000, -2.272705610000000, 0.150158680000000 ] - [ 0.241216910000000, 0.183952660000000, -1.023469980000000 ]- # 9 (O) - [ -1.906557000000000, 0.000000000000000, 0.664016440000000 ] - [ 0.000000000000000, -1.324993350000000, 0.000000000000000 ] - [ 0.625912350000000, 0.000000000000000, -1.354002040000000 ]- # 10 (O) - [ -1.906557000000001, 0.000000000000000, 0.664016440000000 ] - [ 0.000000000000000, -1.324993350000000, 0.000000000000000 ] - [ 0.625912350000000, 0.000000000000000, -1.354002040000000 ]- # 11 (O) - [ -1.326814440000000, -0.357765530000000, 0.372433420000000 ] - [ -0.326013340000000, -2.316922820000000, 0.494482390000000 ] - [ 0.316451240000000, 0.444290820000000, -1.222868890000000 ]- # 12 (O) - [ -1.326814440000000, 0.357765530000000, 0.372433420000000 ] - [ 0.326013340000000, -2.316922820000000, -0.494482390000000 ] - [ 0.316451240000000, -0.444290820000000, -1.222868890000000 ]- # 13 (O) - [ -1.326814440000000, 0.357765530000000, 0.372433420000000 ] - [ 0.326013340000000, -2.316922820000000, -0.494482390000000 ] - [ 0.316451240000000, -0.444290820000000, -1.222868890000000 ]- # 14 (O) - [ -1.326814440000000, -0.357765530000000, 0.372433420000000 ] - [ -0.326013340000000, -2.316922820000000, 0.494482390000000 ] - [ 0.316451240000000, 0.444290820000000, -1.222868890000000 ]- # 15 (O) - [ -2.659783630000000, 0.000000000000000, 0.202962050000000 ] - [ 0.000000000000000, -1.172875770000000, 0.000000000000000 ] - [ 0.232073320000000, 0.000000000000000, -0.849334220000000 ]- # 16 (O) - [ -2.659783630000000, 0.000000000000000, 0.202962050000000 ] - [ 0.000000000000000, -1.172875770000000, 0.000000000000000 ] - [ 0.232073320000000, 0.000000000000000, -0.849334220000000 ]- # 17 (Ca) - [ 2.710609980000000, 0.000000000000000, -0.204888430000000 ] - [ 0.000000000000000, 2.577866580000000, 0.000000000000000 ] - [ 0.019151500000000, 0.000000000000000, 2.624357560000000 ]- # 18 (Ca) - [ 2.710609980000000, 0.000000000000000, -0.204888430000000 ] - [ 0.000000000000000, 2.577866580000000, 0.000000000000000 ] - [ 0.019151500000000, 0.000000000000000, 2.624357560000000 ]- # 19 (Ba) - [ 2.678277120000000, 0.000000000000000, -0.020602090000000 ] - [ 0.000000000000000, 2.784068940000000, 0.000000000000000 ] - [ -0.146398070000000, 0.000000000000000, 2.420093320000000 ]- # 20 (Ba) - [ 2.678277120000000, 0.000000000000000, -0.020602090000000 ] - [ 0.000000000000000, 2.784068940000000, 0.000000000000000 ] - [ -0.146398070000000, 0.000000000000000, 2.420093320000000 ]dielectric_constant: - [ 3.011049000000000, 0.000000000000000, -0.217623940000000 ] - [ 0.000000000000000, 3.135429750000000, 0.000000000000000 ] - 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