# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f544ecc1-ecc8-4682-84da-b5923307392b/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 NaTi2Al5O12 / Pbam (55) / materials id 560591](https://mdr.nims.go.jp/datasets/3c93f939-f25d-46e0-8dea-03c0c7f1358a) ## 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: "Pbam" number: 55 Hall_symbol: "-P 2 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 9.087554010000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.385020720000000, 0.000000000000000 ] # b - 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symbol: Al # 10 coordinates: [ 0.513282330000000, 0.198453670000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.188025340000000, 0.853043700000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.811974660000000, 0.146956300000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.986717670000000, 0.698453670000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.688025340000000, 0.646956300000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.311974660000000, 0.353043700000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: O # 17 coordinates: [ 0.392382200000000, 0.550766930000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.131715060000000, 0.906101580000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.116626400000000, 0.352748770000000, 0.500000000000000 ] mass: 15.999400 - 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symbol: Ti # 5 coordinates: [ 0.767173400000000, 0.857014920000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.232826600000000, 0.142985080000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.486717670000000, 0.801546330000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.013282330000000, 0.301546330000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.513282330000000, 0.198453670000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.188025340000000, 0.853043700000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.811974660000000, 0.146956300000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.986717670000000, 0.698453670000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - 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symbol: O # 32 coordinates: [ 0.631603060000000, 0.894718210000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.892382200000000, 0.949233070000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.104956020000000, 0.746937340000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.607617800000000, 0.449233070000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.895043980000000, 0.253062660000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.368284940000000, 0.406101580000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.395043980000000, 0.246937340000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.368396940000000, 0.105281790000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.883373600000000, 0.647251230000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 40supercell: lattice: - [ 9.087554010000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.385020720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.754113970000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 4 - symbol: Ti # 7 coordinates: [ 0.732826600000000, 0.357014920000000, 0.166666666666667 ] mass: 47.867000 reduced_to: 7 - 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symbol: Ti # 17 coordinates: [ 0.232826600000000, 0.142985080000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 16 - symbol: Ti # 18 coordinates: [ 0.232826600000000, 0.142985080000000, 0.833333333333333 ] mass: 47.867000 reduced_to: 16 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 22 coordinates: [ 0.486717670000000, 0.801546330000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.486717670000000, 0.801546330000000, 0.333333333333333 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 24 coordinates: [ 0.486717670000000, 0.801546330000000, 0.666666666666667 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 25 coordinates: [ 0.013282330000000, 0.301546330000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 25 - 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