# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6c53862d-71a4-405e-9f0d-ac176ae5e8f7/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 YbCO3 / Pnma (62) / materials id 755213](https://mdr.nims.go.jp/datasets/9e3db3f2-5fc2-4863-bd4d-f470cab2e76e) ## 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: - [ 5.490162180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.835092050000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.908972280000000, 0.980669850000000, 0.678546750000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.896535530000000, 0.750000000000000, 0.929920720000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.603464470000000, 0.250000000000000, 0.429920720000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.591027720000000, 0.480669850000000, 0.178546750000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.591027720000000, 0.019330150000000, 0.178546750000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.408972280000000, 0.980669850000000, 0.821453250000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.408972280000000, 0.519330150000000, 0.821453250000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.396535530000000, 0.750000000000000, 0.570079280000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.103464470000000, 0.250000000000000, 0.070079280000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.091027720000000, 0.019330150000000, 0.321453250000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.091027720000000, 0.480669850000000, 0.321453250000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.182143981764852, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.206821295160244, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.129737769712563 ] # c*unit_cell: lattice: - [ 5.490162180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.835092050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.707855640000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.760811840000000, 0.750000000000000, 0.415225800000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.739188160000000, 0.250000000000000, 0.915225800000000 ] mass: 173.054000 reduced_to: 2 - symbol: Yb # 3 coordinates: [ 0.260811840000000, 0.750000000000000, 0.084774200000000 ] mass: 173.054000 reduced_to: 3 - symbol: Yb # 4 coordinates: [ 0.239188160000000, 0.250000000000000, 0.584774200000000 ] mass: 173.054000 reduced_to: 4 - 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symbol: O # 37 coordinates: [ 0.454486140000000, 0.490334925000000, 0.678546750000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.954486140000000, 0.490334925000000, 0.678546750000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.454486140000000, 0.990334925000000, 0.678546750000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.954486140000000, 0.990334925000000, 0.678546750000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.448267765000000, 0.375000000000000, 0.929920720000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.948267765000000, 0.375000000000000, 0.929920720000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.448267765000000, 0.875000000000000, 0.929920720000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.948267765000000, 0.875000000000000, 0.929920720000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.301732235000000, 0.125000000000000, 0.429920720000000 ] mass: 15.999400 reduced_to: 45 - 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symbol: O # 55 coordinates: [ 0.295513860000000, 0.509665075000000, 0.178546750000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.795513860000000, 0.509665075000000, 0.178546750000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.204486140000000, 0.490334925000000, 0.821453250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.704486140000000, 0.490334925000000, 0.821453250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.204486140000000, 0.990334925000000, 0.821453250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.704486140000000, 0.990334925000000, 0.821453250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.204486140000000, 0.259665075000000, 0.821453250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.704486140000000, 0.259665075000000, 0.821453250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.204486140000000, 0.759665075000000, 0.821453250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.704486140000000, 0.759665075000000, 0.821453250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.198267765000000, 0.375000000000000, 0.570079280000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.698267765000000, 0.375000000000000, 0.570079280000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.198267765000000, 0.875000000000000, 0.570079280000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.698267765000000, 0.875000000000000, 0.570079280000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.051732235000000, 0.125000000000000, 0.070079280000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.551732235000000, 0.125000000000000, 0.070079280000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.051732235000000, 0.625000000000000, 0.070079280000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.551732235000000, 0.625000000000000, 0.070079280000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.045513860000000, 0.009665075000000, 0.321453250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.545513860000000, 0.009665075000000, 0.321453250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.045513860000000, 0.509665075000000, 0.321453250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.545513860000000, 0.509665075000000, 0.321453250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.045513860000000, 0.240334925000000, 0.321453250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.545513860000000, 0.240334925000000, 0.321453250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.045513860000000, 0.740334925000000, 0.321453250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.545513860000000, 0.740334925000000, 0.321453250000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Yb) - 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[ 0.000000000000000, 2.769762610000000, 0.000000000000000 ] - [ 0.063214300000000, 0.000000000000000, 2.872170230000000 ]- # 7 (C) - [ 0.477340280000000, 0.000000000000000, 0.038568950000000 ] - [ 0.000000000000000, 2.769762610000000, 0.000000000000000 ] - [ 0.063214300000000, 0.000000000000000, 2.872170230000000 ]- # 8 (C) - [ 0.477340280000000, 0.000000000000000, -0.038568950000000 ] - [ 0.000000000000000, 2.769762610000000, 0.000000000000000 ] - [ -0.063214300000000, 0.000000000000000, 2.872170230000000 ]- # 9 (O) - [ -0.971974760000000, 0.116495330000000, 0.084185450000000 ] - [ 0.172431370000000, -2.072429700000000, -0.376455150000000 ] - [ 0.105134360000000, -0.416674470000000, -1.598080230000000 ]- # 10 (O) - [ -0.971974760000000, -0.116495330000000, 0.084185450000000 ] - [ -0.172431370000000, -2.072429700000000, 0.376455150000000 ] - [ 0.105134360000000, 0.416674470000000, -1.598080230000000 ]- # 11 (O) - [ -0.976915830000000, 0.000000000000000, -0.131241940000000 ] - [ 0.000000000000000, -1.285176430000000, 0.000000000000000 ] - [ -0.170573610000000, 0.000000000000000, -2.253662000000000 ]- # 12 (O) - [ -0.976915830000000, 0.000000000000000, 0.131241940000000 ] - [ 0.000000000000000, -1.285176430000000, 0.000000000000000 ] - [ 0.170573610000000, 0.000000000000000, -2.253662000000000 ]- # 13 (O) - [ -0.971974760000000, 0.116495330000000, -0.084185450000000 ] - [ 0.172431370000000, -2.072429700000000, 0.376455150000000 ] - [ -0.105134360000000, 0.416674470000000, -1.598080230000000 ]- # 14 (O) - [ -0.971974760000000, -0.116495330000000, -0.084185450000000 ] - [ -0.172431370000000, -2.072429700000000, -0.376455150000000 ] - [ -0.105134360000000, -0.416674470000000, -1.598080230000000 ]- # 15 (O) - [ -0.971974760000000, -0.116495330000000, -0.084185450000000 ] - [ -0.172431370000000, -2.072429700000000, -0.376455150000000 ] - [ -0.105134360000000, -0.416674470000000, -1.598080230000000 ]- # 16 (O) - [ -0.971974760000000, 0.116495330000000, -0.084185450000000 ] - [ 0.172431370000000, -2.072429700000000, 0.376455150000000 ] - [ -0.105134360000000, 0.416674470000000, -1.598080230000000 ]- # 17 (O) - [ -0.976915830000000, 0.000000000000000, 0.131241940000000 ] - [ 0.000000000000000, -1.285176430000000, 0.000000000000000 ] - [ 0.170573610000000, 0.000000000000000, -2.253662000000000 ]- # 18 (O) - [ -0.976915830000000, 0.000000000000000, -0.131241940000000 ] - [ 0.000000000000000, -1.285176430000000, 0.000000000000000 ] - [ -0.170573610000000, 0.000000000000000, -2.253662000000000 ]- # 19 (O) - [ -0.971974760000000, -0.116495330000000, 0.084185450000000 ] - [ -0.172431370000000, -2.072429700000000, 0.376455150000000 ] - [ 0.105134360000000, 0.416674470000000, -1.598080230000000 ]- # 20 (O) - [ -0.971974760000000, 0.116495330000000, 0.084185450000000 ] - [ 0.172431370000000, -2.072429700000000, -0.376455150000000 ] - [ 0.105134360000000, -0.416674470000000, -1.598080230000000 ]dielectric_constant: - [ 2.682621350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.289185540000000, 0.000000000000000 ] - 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