# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5cdb9656-e622-44fe-9a76-5f40c3a9ab41/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 Sr4Hf3O10 / Cmce (64) / materials id 779001](https://mdr.nims.go.jp/datasets/dc7ca657-73a2-400f-954e-bfbd4581f5e4) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 14.705887925000001, -2.850003835000000, 0.000000000000000 ] # a - [ 14.705887925000001, 2.850003835000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.700182680000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.569695430000000, 0.569695430000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.294425920000000, 0.294425920000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.705574080000000, 0.705574080000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.430304570000000, 0.430304570000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.794425920000000, 0.794425920000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.069695430000000, 0.069695430000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.205574080000000, 0.205574080000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.930304570000000, 0.930304570000000, 0.500000000000000 ] mass: 87.620000 - symbol: Hf # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 - symbol: Hf # 10 coordinates: [ 0.140999280000000, 0.140999280000000, 0.000000000000000 ] mass: 178.490000 - symbol: Hf # 11 coordinates: [ 0.859000720000000, 0.859000720000000, 0.000000000000000 ] mass: 178.490000 - symbol: Hf # 12 coordinates: [ 0.359000720000000, 0.359000720000000, 0.500000000000000 ] mass: 178.490000 - symbol: Hf # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 - symbol: Hf # 14 coordinates: [ 0.640999280000000, 0.640999280000000, 0.500000000000000 ] mass: 178.490000 - symbol: O # 15 coordinates: [ 0.070156200000000, 0.070156200000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.211389500000000, 0.211389500000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.788610500000000, 0.788610500000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.929843800000000, 0.929843800000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.694270590000000, 0.305729410000000, 0.805727560000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.160853540000000, 0.559647480000000, 0.800627430000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.440352520000000, 0.839146460000000, 0.800627430000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.940352520000000, 0.339146460000000, 0.699372570000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.660853540000000, 0.059647480000000, 0.699372570000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.194270590000000, 0.805729410000000, 0.694272440000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.570156200000000, 0.570156200000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.288610500000000, 0.288610500000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.711389500000000, 0.711389500000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.429843800000000, 0.429843800000000, 0.500000000000000 ] mass: 15.999400 - 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symbol: Sr # 9 coordinates: [ 0.569695430000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 10 coordinates: [ 0.794425920000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 11 coordinates: [ 0.705574080000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 12 coordinates: [ 0.930304570000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 13 coordinates: [ 0.794425920000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 14 coordinates: [ 0.569695430000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 15 coordinates: [ 0.705574080000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 16 coordinates: [ 0.930304570000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 8 - symbol: Hf # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 17 - 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symbol: O # 63 coordinates: [ 0.000000000000000, 0.194270590000000, 0.305727560000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 64 coordinates: [ 0.639749490000000, 0.300603030000000, 0.300627430000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 65 coordinates: [ 0.860250510000000, 0.800603030000000, 0.300627430000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 66 coordinates: [ 0.639749490000000, 0.800603030000000, 0.199372570000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 67 coordinates: [ 0.860250510000000, 0.300603030000000, 0.199372570000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 68 coordinates: [ 0.000000000000000, 0.694270590000000, 0.194272440000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 29.411775850000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.700007670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.400365360000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.069695430000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.069695430000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.294425920000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.294425920000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.205574080000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.205574080000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.430304570000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.430304570000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.294425920000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.294425920000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.069695430000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.069695430000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.205574080000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.205574080000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.430304570000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.430304570000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 17 coordinates: [ 0.569695430000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 18 coordinates: [ 0.569695430000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 19 coordinates: [ 0.794425920000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 20 coordinates: [ 0.794425920000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 21 coordinates: [ 0.705574080000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 22 coordinates: [ 0.705574080000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 23 coordinates: [ 0.930304570000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 24 coordinates: [ 0.930304570000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 25 coordinates: [ 0.794425920000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 26 coordinates: [ 0.794425920000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 27 coordinates: [ 0.569695430000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 28 coordinates: [ 0.569695430000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 29 coordinates: [ 0.705574080000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 30 coordinates: [ 0.705574080000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 31 coordinates: [ 0.930304570000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 32 coordinates: [ 0.930304570000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 15 - symbol: Hf # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 35 coordinates: [ 0.140999280000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 35 - symbol: Hf # 36 coordinates: [ 0.140999280000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 35 - symbol: Hf # 37 coordinates: [ 0.359000720000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 37 - symbol: Hf # 38 coordinates: [ 0.359000720000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 37 - symbol: Hf # 39 coordinates: [ 0.359000720000000, 0.000000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 39 - symbol: Hf # 40 coordinates: [ 0.359000720000000, 0.000000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 39 - symbol: Hf # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 41 - symbol: Hf # 42 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 41 - symbol: Hf # 43 coordinates: [ 0.140999280000000, 0.500000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 43 - symbol: Hf # 44 coordinates: [ 0.140999280000000, 0.500000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 43 - symbol: Hf # 45 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 47 coordinates: [ 0.640999280000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 35 - symbol: Hf # 48 coordinates: [ 0.640999280000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 35 - symbol: Hf # 49 coordinates: [ 0.859000720000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 37 - symbol: Hf # 50 coordinates: [ 0.859000720000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 37 - symbol: Hf # 51 coordinates: [ 0.859000720000000, 0.500000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 39 - symbol: Hf # 52 coordinates: [ 0.859000720000000, 0.500000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 39 - symbol: Hf # 53 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 41 - symbol: Hf # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 41 - symbol: Hf # 55 coordinates: [ 0.640999280000000, 0.000000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 43 - symbol: Hf # 56 coordinates: [ 0.640999280000000, 0.000000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 43 - symbol: O # 57 coordinates: [ 0.070156200000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.070156200000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.211389500000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.211389500000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.288610500000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.288610500000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.429843800000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.429843800000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 63 - 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