# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/274d9e61-c023-4ad2-8d62-acca20a7ff22/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 Na5TiP2O9F / Pbca (61) / materials id 559314](https://mdr.nims.go.jp/datasets/b3898669-f2b0-47c2-a01a-4e6004dd4f6d) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.019604299999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.678799270000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.740316999999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.249439960000000, 0.757033320000000, 0.339124090000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.750560040000000, 0.257033320000000, 0.160875910000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.741550100000000, 0.001702490000000, 0.668345270000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.749439960000000, 0.742966680000000, 0.660875910000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.013432540000000, 0.874256260000000, 0.247990100000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.258449900000000, 0.998297510000000, 0.331654730000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.745461360000000, 0.125426220000000, 0.423978310000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.741550100000000, 0.498297510000000, 0.168345270000000 ] mass: 22.989769 - 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symbol: F # 140 coordinates: [ 0.877413160000000, 0.115260370000000, 0.578952640000000 ] mass: 18.998403 - symbol: F # 141 coordinates: [ 0.622586840000000, 0.615260370000000, 0.578952640000000 ] mass: 18.998403 - symbol: F # 142 coordinates: [ 0.377413160000000, 0.115260370000000, 0.921047360000000 ] mass: 18.998403 - symbol: F # 143 coordinates: [ 0.622586840000000, 0.884739630000000, 0.078952640000000 ] mass: 18.998403 - symbol: F # 144 coordinates: [ 0.877413160000000, 0.384739630000000, 0.078952640000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.090747360138875, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.073105831898065, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.085176575726192 ] # c*unit_cell: lattice: - [ 11.019604299999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.678799270000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.740316999999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.249439960000000, 0.757033320000000, 0.339124090000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750560040000000, 0.257033320000000, 0.160875910000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.741550100000000, 0.001702490000000, 0.668345270000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.749439960000000, 0.742966680000000, 0.660875910000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.013432540000000, 0.874256260000000, 0.247990100000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.258449900000000, 0.998297510000000, 0.331654730000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.745461360000000, 0.125426220000000, 0.423978310000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.741550100000000, 0.498297510000000, 0.168345270000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.486567460000000, 0.374256260000000, 0.247990100000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.986567460000000, 0.374256260000000, 0.252009900000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.250560040000000, 0.257033320000000, 0.339124090000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.758449900000000, 0.501702490000000, 0.668345270000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.986567460000000, 0.125743740000000, 0.752009900000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.254538640000000, 0.625426220000000, 0.076021690000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.245461360000000, 0.374573780000000, 0.576021690000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.513432540000000, 0.625743740000000, 0.752009900000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.249439960000000, 0.742966680000000, 0.839124090000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.241550100000000, 0.498297510000000, 0.331654730000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.241550100000000, 0.001702490000000, 0.831654730000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.749439960000000, 0.757033320000000, 0.160875910000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.245461360000000, 0.125426220000000, 0.076021690000000 ] mass: 22.989769 reduced_to: 24 - symbol: Na # 25 coordinates: [ 0.754538640000000, 0.625426220000000, 0.423978310000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.254538640000000, 0.874573780000000, 0.576021690000000 ] mass: 22.989769 reduced_to: 26 - symbol: Na # 27 coordinates: [ 0.513432540000000, 0.874256260000000, 0.252009900000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.013432540000000, 0.625743740000000, 0.747990100000000 ] mass: 22.989769 reduced_to: 28 - 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