# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e9f5677f-8b60-4142-8512-a622c814a5e8/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 BaCO3 / Pnma (62) / materials id 5504](https://mdr.nims.go.jp/datasets/57d9120e-3694-4f20-8cf8-d0fdf98b451d) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.382661470000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.315821310000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.910972750000000, 0.750000000000000, 0.098849820000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.589027250000000, 0.250000000000000, 0.598849820000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.410972750000000, 0.750000000000000, 0.401150180000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.082022840000000, 0.038573800000000, 0.683150900000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.917977160000000, 0.538573800000000, 0.316849100000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.582022840000000, 0.461426200000000, 0.816849100000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.417977160000000, 0.961426200000000, 0.183150900000000 ] mass: 15.999400 - symbol: Ba # 17 coordinates: [ 0.254110880000000, 0.750000000000000, 0.916346560000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.745889120000000, 0.250000000000000, 0.083653440000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.754110880000000, 0.750000000000000, 0.583653440000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.245889120000000, 0.250000000000000, 0.416346560000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.156674453862269, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.188117685242509, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.112003442036019 ] # c*unit_cell: lattice: - [ 6.382661470000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.315821310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.928297040000000 ] # c points: - symbol: C # 1 coordinates: [ 0.418359480000000, 0.750000000000000, 0.255906690000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.581640520000000, 0.250000000000000, 0.744093310000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.918359480000000, 0.750000000000000, 0.244093310000000 ] mass: 12.010700 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.081640520000000, 0.250000000000000, 0.755906690000000 ] mass: 12.010700 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.917977160000000, 0.961426200000000, 0.316849100000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.082022840000000, 0.461426200000000, 0.683150900000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.417977160000000, 0.538573800000000, 0.183150900000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.582022840000000, 0.038573800000000, 0.816849100000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.089027250000000, 0.250000000000000, 0.901150180000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.910972750000000, 0.750000000000000, 0.098849820000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.589027250000000, 0.250000000000000, 0.598849820000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.410972750000000, 0.750000000000000, 0.401150180000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.082022840000000, 0.038573800000000, 0.683150900000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.917977160000000, 0.538573800000000, 0.316849100000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.582022840000000, 0.461426200000000, 0.816849100000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.417977160000000, 0.961426200000000, 0.183150900000000 ] mass: 15.999400 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.254110880000000, 0.750000000000000, 0.916346560000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.745889120000000, 0.250000000000000, 0.083653440000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.754110880000000, 0.750000000000000, 0.583653440000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.245889120000000, 0.250000000000000, 0.416346560000000 ] mass: 137.327000 reduced_to: 20supercell: lattice: - [ 12.765322940000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.631642619999999, 0.000000000000000 ] # b - 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symbol: C # 9 coordinates: [ 0.459179740000000, 0.375000000000000, 0.244093310000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.959179740000000, 0.375000000000000, 0.244093310000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 11 coordinates: [ 0.459179740000000, 0.875000000000000, 0.244093310000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 12 coordinates: [ 0.959179740000000, 0.875000000000000, 0.244093310000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 13 coordinates: [ 0.040820260000000, 0.125000000000000, 0.755906690000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 14 coordinates: [ 0.540820260000000, 0.125000000000000, 0.755906690000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 15 coordinates: [ 0.040820260000000, 0.625000000000000, 0.755906690000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 16 coordinates: [ 0.540820260000000, 0.625000000000000, 0.755906690000000 ] mass: 12.010700 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.458988580000000, 0.480713100000000, 0.316849100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.958988580000000, 0.480713100000000, 0.316849100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.458988580000000, 0.980713100000000, 0.316849100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.958988580000000, 0.980713100000000, 0.316849100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.041011420000000, 0.230713100000000, 0.683150900000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.541011420000000, 0.230713100000000, 0.683150900000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.041011420000000, 0.730713100000000, 0.683150900000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.541011420000000, 0.730713100000000, 0.683150900000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.208988580000000, 0.269286900000000, 0.183150900000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.708988580000000, 0.269286900000000, 0.183150900000000 ] mass: 15.999400 reduced_to: 25 - 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symbol: O # 36 coordinates: [ 0.544513625000000, 0.625000000000000, 0.901150180000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.455486375000000, 0.375000000000000, 0.098849820000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.955486375000000, 0.375000000000000, 0.098849820000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.455486375000000, 0.875000000000000, 0.098849820000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.955486375000000, 0.875000000000000, 0.098849820000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.294513625000000, 0.125000000000000, 0.598849820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.794513625000000, 0.125000000000000, 0.598849820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.294513625000000, 0.625000000000000, 0.598849820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.794513625000000, 0.625000000000000, 0.598849820000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.205486375000000, 0.375000000000000, 0.401150180000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.705486375000000, 0.375000000000000, 0.401150180000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.205486375000000, 0.875000000000000, 0.401150180000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.705486375000000, 0.875000000000000, 0.401150180000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.041011420000000, 0.019286900000000, 0.683150900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.541011420000000, 0.019286900000000, 0.683150900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.041011420000000, 0.519286900000000, 0.683150900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.541011420000000, 0.519286900000000, 0.683150900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.458988580000000, 0.269286900000000, 0.316849100000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.958988580000000, 0.269286900000000, 0.316849100000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.458988580000000, 0.769286900000000, 0.316849100000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.958988580000000, 0.769286900000000, 0.316849100000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.291011420000000, 0.230713100000000, 0.816849100000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.791011420000000, 0.230713100000000, 0.816849100000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.291011420000000, 0.730713100000000, 0.816849100000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.791011420000000, 0.730713100000000, 0.816849100000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.208988580000000, 0.480713100000000, 0.183150900000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.708988580000000, 0.480713100000000, 0.183150900000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.208988580000000, 0.980713100000000, 0.183150900000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.708988580000000, 0.980713100000000, 0.183150900000000 ] mass: 15.999400 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.127055440000000, 0.375000000000000, 0.916346560000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.627055440000000, 0.375000000000000, 0.916346560000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.127055440000000, 0.875000000000000, 0.916346560000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.627055440000000, 0.875000000000000, 0.916346560000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.372944560000000, 0.125000000000000, 0.083653440000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.872944560000000, 0.125000000000000, 0.083653440000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.372944560000000, 0.625000000000000, 0.083653440000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.872944560000000, 0.625000000000000, 0.083653440000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.377055440000000, 0.375000000000000, 0.583653440000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.877055440000000, 0.375000000000000, 0.583653440000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.377055440000000, 0.875000000000000, 0.583653440000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.877055440000000, 0.875000000000000, 0.583653440000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.122944560000000, 0.125000000000000, 0.416346560000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.622944560000000, 0.125000000000000, 0.416346560000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.122944560000000, 0.625000000000000, 0.416346560000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.622944560000000, 0.625000000000000, 0.416346560000000 ] mass: 137.327000 reduced_to: 77born_effective_charge:- # 1 (C) - 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[ 0.175344670000000, -2.159520110000000, 0.426653050000000 ] - [ -0.109063710000000, 0.442103000000000, -1.625022230000000 ]- # 7 (O) - [ -0.902984230000000, 0.103579450000000, 0.068983030000000 ] - [ 0.175344670000000, -2.159520110000000, -0.426653050000000 ] - [ 0.109063710000000, -0.442103000000000, -1.625022230000000 ]- # 8 (O) - [ -0.902984230000000, -0.103579450000000, 0.068983030000000 ] - [ -0.175344670000000, -2.159520110000000, 0.426653050000000 ] - [ 0.109063710000000, 0.442103000000000, -1.625022230000000 ]- # 9 (O) - [ -0.907818330000000, 0.000000000000000, 0.126317960000000 ] - [ 0.000000000000000, -1.347069880000000, 0.000000000000000 ] - [ 0.187614210000000, 0.000000000000000, -2.381045320000000 ]- # 10 (O) - [ -0.907818330000000, 0.000000000000000, 0.126317960000000 ] - [ 0.000000000000000, -1.347069880000000, 0.000000000000000 ] - [ 0.187614210000000, 0.000000000000000, -2.381045320000000 ]- # 11 (O) - [ -0.907818330000000, 0.000000000000000, -0.126317960000000 ] - [ 0.000000000000000, -1.347069880000000, 0.000000000000000 ] - [ -0.187614210000000, 0.000000000000000, -2.381045320000000 ]- # 12 (O) - [ -0.907818330000000, 0.000000000000000, -0.126317960000000 ] - [ 0.000000000000000, -1.347069880000000, 0.000000000000000 ] - [ -0.187614210000000, 0.000000000000000, -2.381045320000000 ]- # 13 (O) - [ -0.902984230000000, -0.103579450000000, -0.068983030000000 ] - [ -0.175344670000000, -2.159520110000000, -0.426653050000000 ] - [ -0.109063710000000, -0.442103000000000, -1.625022230000000 ]- # 14 (O) - [ -0.902984230000000, 0.103579450000000, -0.068983030000000 ] - [ 0.175344670000000, -2.159520110000000, 0.426653050000000 ] - [ -0.109063710000000, 0.442103000000000, -1.625022230000000 ]- # 15 (O) - [ -0.902984230000000, 0.103579450000000, 0.068983030000000 ] - [ 0.175344670000000, -2.159520110000000, -0.426653050000000 ] - [ 0.109063710000000, -0.442103000000000, -1.625022230000000 ]- # 16 (O) - [ -0.902984230000000, -0.103579450000000, 0.068983030000000 ] - [ -0.175344670000000, -2.159520110000000, 0.426653050000000 ] - [ 0.109063710000000, 0.442103000000000, -1.625022230000000 ]- # 17 (Ba) - [ 2.527196430000000, 0.000000000000000, 0.091054840000000 ] - [ 0.000000000000000, 2.766477640000000, 0.000000000000000 ] - [ -0.067173020000000, 0.000000000000000, 2.730186120000000 ]- # 18 (Ba) - [ 2.527196430000000, 0.000000000000000, 0.091054840000000 ] - [ 0.000000000000000, 2.766477640000000, 0.000000000000000 ] - [ -0.067173020000000, 0.000000000000000, 2.730186120000000 ]- # 19 (Ba) - [ 2.527196430000000, 0.000000000000000, -0.091054840000000 ] - [ 0.000000000000000, 2.766477640000000, 0.000000000000000 ] - [ 0.067173020000000, 0.000000000000000, 2.730186120000000 ]- # 20 (Ba) - [ 2.527196430000000, 0.000000000000000, -0.091054840000000 ] - [ 0.000000000000000, 2.766477640000000, 0.000000000000000 ] - [ 0.067173020000000, 0.000000000000000, 2.730186120000000 ]dielectric_constant: - [ 2.488788540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.059975330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.038694300000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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