# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/39d7c3ed-e8ff-4e9b-a864-e873f6057790/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 RbLiF2 / C2/c (15) / materials id 7593](https://mdr.nims.go.jp/datasets/16b02def-59d1-4d79-bace-93331f0388ee) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.899161950000000, -5.572768890000000, -0.009200765000000 ] # a - [ 2.899161950000000, 5.572768890000000, -0.009200765000000 ] # b - [ -0.836424110000000, 0.000000000000000, 7.770336450000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.559202740000000, 0.956209700000000, 0.639626290000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.440797260000000, 0.043790300000000, 0.360373710000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.956209700000000, 0.559202740000000, 0.139626290000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.043790300000000, 0.440797260000000, 0.860373710000000 ] mass: 6.941000 - symbol: F # 5 coordinates: [ 0.887723420000000, 0.112276580000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.689112750000000, 0.310887250000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.112276580000000, 0.887723420000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.310887250000000, 0.689112750000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.846769150000000, 0.568974290000000, 0.916160290000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.431025710000000, 0.153230850000000, 0.583839710000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.153230850000000, 0.431025710000000, 0.083839710000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.568974290000000, 0.846769150000000, 0.416160290000000 ] mass: 18.998403 - symbol: Rb # 13 coordinates: [ 0.677349540000000, 0.859112840000000, 0.067890710000000 ] mass: 85.467800 - symbol: Rb # 14 coordinates: [ 0.140887160000000, 0.322650460000000, 0.432109290000000 ] mass: 85.467800 - symbol: Rb # 15 coordinates: [ 0.322650460000000, 0.140887160000000, 0.932109290000000 ] mass: 85.467800 - symbol: Rb # 16 coordinates: [ 0.859112840000000, 0.677349540000000, 0.567890710000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.172522568586436, -0.089722005320770, 0.018570886449173 ] # a* - [ 0.172522568586436, 0.089722005320770, 0.018570886449173 ] # b* - [ 0.000408563933100, 0.000000000000000, 0.128738535218011 ] # c*unit_cell: lattice: - [ 5.798323900000000, 0.000000000000000, -0.018401530000000 ] # a - [ 0.000000000000000, 11.145537780000000, 0.000000000000000 ] # b - [ -0.836424110000000, 0.000000000000000, 7.770336450000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.257706220000000, 0.698503480000000, 0.639626290000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.242293780000000, 0.801496520000000, 0.360373710000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.757706220000000, 0.801496520000000, 0.139626290000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.742293780000000, 0.698503480000000, 0.860373710000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.757706220000000, 0.198503480000000, 0.639626290000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.742293780000000, 0.301496520000000, 0.360373710000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.257706220000000, 0.301496520000000, 0.139626290000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.242293780000000, 0.198503480000000, 0.860373710000000 ] mass: 6.941000 reduced_to: 4 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.612276580000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.810887250000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.000000000000000, 0.887723420000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.000000000000000, 0.689112750000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.707871720000000, 0.861102570000000, 0.916160290000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.292128280000000, 0.861102570000000, 0.583839710000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.792128280000000, 0.638897430000000, 0.083839710000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.207871720000000, 0.638897430000000, 0.416160290000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.112276580000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.310887250000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 19 coordinates: [ 0.500000000000000, 0.387723420000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.189112750000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 21 coordinates: [ 0.207871720000000, 0.361102570000000, 0.916160290000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 22 coordinates: [ 0.792128280000000, 0.361102570000000, 0.583839710000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 23 coordinates: [ 0.292128280000000, 0.138897430000000, 0.083839710000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 24 coordinates: [ 0.707871720000000, 0.138897430000000, 0.416160290000000 ] mass: 18.998403 reduced_to: 16 - symbol: Rb # 25 coordinates: [ 0.268231190000000, 0.590881650000000, 0.067890710000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.731768810000000, 0.590881650000000, 0.432109290000000 ] mass: 85.467800 reduced_to: 26 - symbol: Rb # 27 coordinates: [ 0.231768810000000, 0.909118350000000, 0.932109290000000 ] mass: 85.467800 reduced_to: 27 - symbol: Rb # 28 coordinates: [ 0.768231190000000, 0.909118350000000, 0.567890710000000 ] mass: 85.467800 reduced_to: 28 - symbol: Rb # 29 coordinates: [ 0.768231190000000, 0.090881650000000, 0.067890710000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 30 coordinates: [ 0.231768810000000, 0.090881650000000, 0.432109290000000 ] mass: 85.467800 reduced_to: 26 - symbol: Rb # 31 coordinates: [ 0.731768810000000, 0.409118350000000, 0.932109290000000 ] mass: 85.467800 reduced_to: 27 - symbol: Rb # 32 coordinates: [ 0.268231190000000, 0.409118350000000, 0.567890710000000 ] mass: 85.467800 reduced_to: 28supercell: lattice: - [ 11.596647800000000, 0.000000000000000, -0.036803060000000 ] # a - [ 0.000000000000000, 11.145537780000000, 0.000000000000000 ] # b - [ -1.672848220000000, 0.000000000000000, 15.540672900000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.128853110000000, 0.698503480000000, 0.319813145000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.628853110000000, 0.698503480000000, 0.319813145000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.128853110000000, 0.698503480000000, 0.819813145000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.628853110000000, 0.698503480000000, 0.819813145000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.121146890000000, 0.801496520000000, 0.180186855000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.621146890000000, 0.801496520000000, 0.180186855000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.121146890000000, 0.801496520000000, 0.680186855000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.621146890000000, 0.801496520000000, 0.680186855000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.378853110000000, 0.801496520000000, 0.069813145000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.878853110000000, 0.801496520000000, 0.069813145000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.378853110000000, 0.801496520000000, 0.569813145000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.878853110000000, 0.801496520000000, 0.569813145000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.371146890000000, 0.698503480000000, 0.430186855000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.871146890000000, 0.698503480000000, 0.430186855000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.371146890000000, 0.698503480000000, 0.930186855000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.871146890000000, 0.698503480000000, 0.930186855000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.378853110000000, 0.198503480000000, 0.319813145000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.878853110000000, 0.198503480000000, 0.319813145000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.378853110000000, 0.198503480000000, 0.819813145000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.878853110000000, 0.198503480000000, 0.819813145000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.371146890000000, 0.301496520000000, 0.180186855000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.871146890000000, 0.301496520000000, 0.180186855000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 23 coordinates: [ 0.371146890000000, 0.301496520000000, 0.680186855000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 24 coordinates: [ 0.871146890000000, 0.301496520000000, 0.680186855000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 25 coordinates: [ 0.128853110000000, 0.301496520000000, 0.069813145000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.628853110000000, 0.301496520000000, 0.069813145000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 27 coordinates: [ 0.128853110000000, 0.301496520000000, 0.569813145000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.628853110000000, 0.301496520000000, 0.569813145000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 29 coordinates: [ 0.121146890000000, 0.198503480000000, 0.430186855000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 30 coordinates: [ 0.621146890000000, 0.198503480000000, 0.430186855000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 31 coordinates: [ 0.121146890000000, 0.198503480000000, 0.930186855000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 32 coordinates: [ 0.621146890000000, 0.198503480000000, 0.930186855000000 ] mass: 6.941000 reduced_to: 13 - symbol: F # 33 coordinates: [ 0.250000000000000, 0.612276580000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.750000000000000, 0.612276580000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.250000000000000, 0.612276580000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.750000000000000, 0.612276580000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.250000000000000, 0.810887250000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.750000000000000, 0.810887250000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.250000000000000, 0.810887250000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.750000000000000, 0.810887250000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.000000000000000, 0.887723420000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.500000000000000, 0.887723420000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.000000000000000, 0.887723420000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.500000000000000, 0.887723420000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 41 - 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