# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a3546c2b-ca3c-41a4-87cf-e2560bca13a8/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 NaSr2NdTi4O12 / P-42m (111) / materials id 695514](https://mdr.nims.go.jp/datasets/40d4b317-bc38-400d-bfef-ca5cf58287d3) ## 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: "P-42m" number: 111 Hall_symbol: "P -4 2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.437010230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.437010230000000, 0.000000000000000 ] # b - 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symbol: Nd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.834470920000000 ] mass: 144.242000 - symbol: Nd # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 144.242000 - symbol: Nd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.165529080000000 ] mass: 144.242000 - symbol: Ti # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.082498820000000 ] mass: 47.867000 - symbol: Ti # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.917501180000000 ] mass: 47.867000 - symbol: Ti # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.082498820000000 ] mass: 47.867000 - symbol: Ti # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.917501180000000 ] mass: 47.867000 - symbol: Ti # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.415856770000000 ] mass: 47.867000 - symbol: Ti # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.247289410000000 ] mass: 47.867000 - symbol: Ti # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.584143230000000 ] mass: 47.867000 - 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symbol: Ti # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.917501180000000 ] mass: 47.867000 reduced_to: 14 - symbol: Ti # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.082498820000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.917501180000000 ] mass: 47.867000 reduced_to: 16 - symbol: Ti # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.415856770000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.247289410000000 ] mass: 47.867000 reduced_to: 18 - symbol: Ti # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.584143230000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.415856770000000 ] mass: 47.867000 reduced_to: 20 - symbol: Ti # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.247289410000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.752710590000000 ] mass: 47.867000 reduced_to: 22 - 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symbol: O # 59 coordinates: [ 0.202641460000000, 0.797358540000000, 0.754432310000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.285707880000000, 0.285707880000000, 0.751862140000000 ] mass: 15.999400 reduced_to: 60supercell: lattice: - [ 5.437010230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.437010230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.439528790000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.834885950000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.165114050000000 ] mass: 22.989769 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.331839960000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.332293080000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.668160040000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.667706920000000 ] mass: 87.620000 reduced_to: 9 - symbol: Nd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.834470920000000 ] mass: 144.242000 reduced_to: 10 - symbol: Nd # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 11 - symbol: Nd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.165529080000000 ] mass: 144.242000 reduced_to: 12 - symbol: Ti # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.082498820000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.917501180000000 ] mass: 47.867000 reduced_to: 14 - symbol: Ti # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.082498820000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.917501180000000 ] mass: 47.867000 reduced_to: 16 - symbol: Ti # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.415856770000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.247289410000000 ] mass: 47.867000 reduced_to: 18 - symbol: Ti # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.584143230000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.415856770000000 ] mass: 47.867000 reduced_to: 20 - symbol: Ti # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.247289410000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.752710590000000 ] mass: 47.867000 reduced_to: 22 - symbol: Ti # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.584143230000000 ] mass: 47.867000 reduced_to: 23 - symbol: Ti # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.752710590000000 ] mass: 47.867000 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.835034640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.197212830000000, 0.197212830000000, 0.914873260000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.302533200000000, 0.697466800000000, 0.920000380000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.835034640000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.697466800000000, 0.697466800000000, 0.079999620000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.697466800000000, 0.302533200000000, 0.920000380000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.802787170000000, 0.197212830000000, 0.085126740000000 ] mass: 15.999400 reduced_to: 32 - 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