# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a0a2f8c5-12e1-457c-9d34-fa424cc6c503/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 SrSc2O4 / Cmcm (63) / materials id 756354](https://mdr.nims.go.jp/datasets/df59976c-ba87-497e-904a-ced56e16c7ad) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.584022880000000, -5.202428090000000, 0.000000000000000 ] # a - [ 1.584022880000000, 5.202428090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.560196400000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.611648690000000, 0.388351310000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.388351310000000, 0.611648690000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sc # 3 coordinates: [ 0.865120830000000, 0.134879170000000, 0.570367760000000 ] mass: 44.955912 - symbol: Sc # 4 coordinates: [ 0.134879170000000, 0.865120830000000, 0.429632240000000 ] mass: 44.955912 - symbol: Sc # 5 coordinates: [ 0.865120830000000, 0.134879170000000, 0.929632240000000 ] mass: 44.955912 - symbol: Sc # 6 coordinates: [ 0.134879170000000, 0.865120830000000, 0.070367760000000 ] mass: 44.955912 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.762851240000000, 0.237148760000000, 0.394991930000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.935903900000000, 0.064096100000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.064096100000000, 0.935903900000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.237148760000000, 0.762851240000000, 0.605008070000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.762851240000000, 0.237148760000000, 0.105008070000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.237148760000000, 0.762851240000000, 0.894991930000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.315652006238698, -0.096108968994899, 0.000000000000000 ] # a* - [ 0.315652006238698, 0.096108968994899, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.094695208509569 ] # c*unit_cell: lattice: - [ 3.168045760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.404856179999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.560196400000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.388351310000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.111648690000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.888351310000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.611648690000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sc # 5 coordinates: [ 0.000000000000000, 0.134879170000000, 0.570367760000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 6 coordinates: [ 0.500000000000000, 0.365120830000000, 0.429632240000000 ] mass: 44.955912 reduced_to: 6 - symbol: Sc # 7 coordinates: [ 0.000000000000000, 0.134879170000000, 0.929632240000000 ] mass: 44.955912 reduced_to: 7 - symbol: Sc # 8 coordinates: [ 0.500000000000000, 0.365120830000000, 0.070367760000000 ] mass: 44.955912 reduced_to: 8 - symbol: Sc # 9 coordinates: [ 0.500000000000000, 0.634879170000000, 0.570367760000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 10 coordinates: [ 0.000000000000000, 0.865120830000000, 0.429632240000000 ] mass: 44.955912 reduced_to: 6 - symbol: Sc # 11 coordinates: [ 0.500000000000000, 0.634879170000000, 0.929632240000000 ] mass: 44.955912 reduced_to: 7 - symbol: Sc # 12 coordinates: [ 0.000000000000000, 0.865120830000000, 0.070367760000000 ] mass: 44.955912 reduced_to: 8 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.237148760000000, 0.394991930000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.064096100000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.435903900000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.262851240000000, 0.605008070000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.237148760000000, 0.105008070000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.262851240000000, 0.894991930000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.737148760000000, 0.394991930000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.564096100000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.935903900000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.762851240000000, 0.605008070000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.737148760000000, 0.105008070000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.762851240000000, 0.894991930000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 12.672183040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.404856179999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.560196400000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.388351310000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.250000000000000, 0.388351310000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.388351310000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.750000000000000, 0.388351310000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.125000000000000, 0.111648690000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.375000000000000, 0.111648690000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.625000000000000, 0.111648690000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.875000000000000, 0.111648690000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.125000000000000, 0.888351310000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 10 coordinates: [ 0.375000000000000, 0.888351310000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 11 coordinates: [ 0.625000000000000, 0.888351310000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 12 coordinates: [ 0.875000000000000, 0.888351310000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.611648690000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 14 coordinates: [ 0.250000000000000, 0.611648690000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 15 coordinates: [ 0.500000000000000, 0.611648690000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 16 coordinates: [ 0.750000000000000, 0.611648690000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sc # 17 coordinates: [ 0.000000000000000, 0.134879170000000, 0.570367760000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 18 coordinates: [ 0.250000000000000, 0.134879170000000, 0.570367760000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 19 coordinates: [ 0.500000000000000, 0.134879170000000, 0.570367760000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 20 coordinates: [ 0.750000000000000, 0.134879170000000, 0.570367760000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 21 coordinates: [ 0.125000000000000, 0.365120830000000, 0.429632240000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 22 coordinates: [ 0.375000000000000, 0.365120830000000, 0.429632240000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 23 coordinates: [ 0.625000000000000, 0.365120830000000, 0.429632240000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 24 coordinates: [ 0.875000000000000, 0.365120830000000, 0.429632240000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 25 coordinates: [ 0.000000000000000, 0.134879170000000, 0.929632240000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 26 coordinates: [ 0.250000000000000, 0.134879170000000, 0.929632240000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 27 coordinates: [ 0.500000000000000, 0.134879170000000, 0.929632240000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 28 coordinates: [ 0.750000000000000, 0.134879170000000, 0.929632240000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 29 coordinates: [ 0.125000000000000, 0.365120830000000, 0.070367760000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 30 coordinates: [ 0.375000000000000, 0.365120830000000, 0.070367760000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 31 coordinates: [ 0.625000000000000, 0.365120830000000, 0.070367760000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 32 coordinates: [ 0.875000000000000, 0.365120830000000, 0.070367760000000 ] mass: 44.955912 reduced_to: 29 - 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symbol: Sc # 42 coordinates: [ 0.375000000000000, 0.634879170000000, 0.929632240000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 43 coordinates: [ 0.625000000000000, 0.634879170000000, 0.929632240000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 44 coordinates: [ 0.875000000000000, 0.634879170000000, 0.929632240000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 45 coordinates: [ 0.000000000000000, 0.865120830000000, 0.070367760000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 46 coordinates: [ 0.250000000000000, 0.865120830000000, 0.070367760000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 47 coordinates: [ 0.500000000000000, 0.865120830000000, 0.070367760000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 48 coordinates: [ 0.750000000000000, 0.865120830000000, 0.070367760000000 ] mass: 44.955912 reduced_to: 29 - symbol: O # 49 coordinates: [ 0.125000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.375000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - 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symbol: O # 69 coordinates: [ 0.125000000000000, 0.262851240000000, 0.605008070000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.375000000000000, 0.262851240000000, 0.605008070000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.625000000000000, 0.262851240000000, 0.605008070000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.875000000000000, 0.262851240000000, 0.605008070000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.237148760000000, 0.105008070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.250000000000000, 0.237148760000000, 0.105008070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.500000000000000, 0.237148760000000, 0.105008070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.750000000000000, 0.237148760000000, 0.105008070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.125000000000000, 0.262851240000000, 0.894991930000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.375000000000000, 0.262851240000000, 0.894991930000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.625000000000000, 0.262851240000000, 0.894991930000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.875000000000000, 0.262851240000000, 0.894991930000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.125000000000000, 0.737148760000000, 0.394991930000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.375000000000000, 0.737148760000000, 0.394991930000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.625000000000000, 0.737148760000000, 0.394991930000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.875000000000000, 0.737148760000000, 0.394991930000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.125000000000000, 0.564096100000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.375000000000000, 0.564096100000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.625000000000000, 0.564096100000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.875000000000000, 0.564096100000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.935903900000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 98 coordinates: [ 0.250000000000000, 0.935903900000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 99 coordinates: [ 0.500000000000000, 0.935903900000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 100 coordinates: [ 0.750000000000000, 0.935903900000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 101 coordinates: [ 0.000000000000000, 0.762851240000000, 0.605008070000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 102 coordinates: [ 0.250000000000000, 0.762851240000000, 0.605008070000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 103 coordinates: [ 0.500000000000000, 0.762851240000000, 0.605008070000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 104 coordinates: [ 0.750000000000000, 0.762851240000000, 0.605008070000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 105 coordinates: [ 0.125000000000000, 0.737148760000000, 0.105008070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.375000000000000, 0.737148760000000, 0.105008070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.625000000000000, 0.737148760000000, 0.105008070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.875000000000000, 0.737148760000000, 0.105008070000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.762851240000000, 0.894991930000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 110 coordinates: [ 0.250000000000000, 0.762851240000000, 0.894991930000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 111 coordinates: [ 0.500000000000000, 0.762851240000000, 0.894991930000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 112 coordinates: [ 0.750000000000000, 0.762851240000000, 0.894991930000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Sr) - [ 2.439494940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.777834510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.412055490000000 ]- # 2 (Sr) - [ 2.439494940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.777834510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.412055490000000 ]- # 3 (Sc) - [ 4.101067890000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.634069790000000, -0.387669920000000 ] - [ -0.000000000000000, -0.551756640000000, 3.800754700000000 ]- # 4 (Sc) - [ 4.101067890000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.634069790000000, -0.387669920000000 ] - [ -0.000000000000000, -0.551756640000000, 3.800754700000000 ]- # 5 (Sc) - [ 4.101067890000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.634069790000000, 0.387669920000000 ] - [ 0.000000000000000, 0.551756640000000, 3.800754700000000 ]- # 6 (Sc) - [ 4.101067890000000, -0.000000000000000, 0.000000000000000 ] - 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