# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/df9f841c-b794-41c1-93f3-d61e244a1bbe/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 CsLi2(HO)3 / P2_1/m (11) / materials id 697181](https://mdr.nims.go.jp/datasets/c76f2e79-2d72-4477-8819-bf52d8d7340f) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.031949360000000, 0.000000000000000, -0.129489820000000 ] # a - [ 0.000000000000000, 5.315141000000000, 0.000000000000000 ] # b - [ -1.417893260000000, 0.000000000000000, 6.028642350000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.838302280000000, 0.250000000000000, 0.724070890000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.161697720000000, 0.750000000000000, 0.275929110000000 ] mass: 132.905452 - symbol: Li # 3 coordinates: [ 0.345192180000000, 0.504868100000000, 0.814158500000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.654807820000000, 0.004868100000000, 0.185841500000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.654807820000000, 0.495131900000000, 0.185841500000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.345192180000000, 0.995131900000000, 0.814158500000000 ] mass: 6.941000 - symbol: H # 7 coordinates: [ 0.247973470000000, 0.250000000000000, 0.114875230000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.752026530000000, 0.750000000000000, 0.885124770000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.024543360000000, 0.250000000000000, 0.349298200000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.975456640000000, 0.750000000000000, 0.650701800000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.375231240000000, 0.250000000000000, 0.455729660000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.624768760000000, 0.750000000000000, 0.544270340000000 ] mass: 1.007940 - symbol: O # 13 coordinates: [ 0.396382090000000, 0.250000000000000, 0.076574480000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.603617910000000, 0.750000000000000, 0.923425520000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.898837130000000, 0.250000000000000, 0.211611320000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.101162870000000, 0.750000000000000, 0.788388680000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.306941750000000, 0.250000000000000, 0.583087980000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.693058250000000, 0.750000000000000, 0.416912020000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.166625169030062, 0.000000000000000, 0.039189039654025 ] # a* - [ 0.000000000000000, 0.188141763313523, 0.000000000000000 ] # b* - [ 0.003578958891992, 0.000000000000000, 0.166716571217858 ] # c*unit_cell: lattice: - [ 6.031949360000000, 0.000000000000000, -0.129489820000000 ] # a - [ 0.000000000000000, 5.315141000000000, 0.000000000000000 ] # b - [ -1.417893260000000, 0.000000000000000, 6.028642350000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.838302280000000, 0.250000000000000, 0.724070890000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.161697720000000, 0.750000000000000, 0.275929110000000 ] mass: 132.905452 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.345192180000000, 0.504868100000000, 0.814158500000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.654807820000000, 0.004868100000000, 0.185841500000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.654807820000000, 0.495131900000000, 0.185841500000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.345192180000000, 0.995131900000000, 0.814158500000000 ] mass: 6.941000 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.247973470000000, 0.250000000000000, 0.114875230000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.752026530000000, 0.750000000000000, 0.885124770000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.024543360000000, 0.250000000000000, 0.349298200000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.975456640000000, 0.750000000000000, 0.650701800000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.375231240000000, 0.250000000000000, 0.455729660000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.624768760000000, 0.750000000000000, 0.544270340000000 ] mass: 1.007940 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.396382090000000, 0.250000000000000, 0.076574480000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.603617910000000, 0.750000000000000, 0.923425520000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.898837130000000, 0.250000000000000, 0.211611320000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.101162870000000, 0.750000000000000, 0.788388680000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.306941750000000, 0.250000000000000, 0.583087980000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.693058250000000, 0.750000000000000, 0.416912020000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 12.063898719999999, 0.000000000000000, -0.258979640000000 ] # a - [ 0.000000000000000, 10.630281999999999, 0.000000000000000 ] # b - [ -2.835786520000000, 0.000000000000000, 12.057284700000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.419151140000000, 0.125000000000000, 0.362035445000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.919151140000000, 0.125000000000000, 0.362035445000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.419151140000000, 0.625000000000000, 0.362035445000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.919151140000000, 0.625000000000000, 0.362035445000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.419151140000000, 0.125000000000000, 0.862035445000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.919151140000000, 0.125000000000000, 0.862035445000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.419151140000000, 0.625000000000000, 0.862035445000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.919151140000000, 0.625000000000000, 0.862035445000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.080848860000000, 0.375000000000000, 0.137964555000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.580848860000000, 0.375000000000000, 0.137964555000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.080848860000000, 0.875000000000000, 0.137964555000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.580848860000000, 0.875000000000000, 0.137964555000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.080848860000000, 0.375000000000000, 0.637964555000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 14 coordinates: [ 0.580848860000000, 0.375000000000000, 0.637964555000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 15 coordinates: [ 0.080848860000000, 0.875000000000000, 0.637964555000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 16 coordinates: [ 0.580848860000000, 0.875000000000000, 0.637964555000000 ] mass: 132.905452 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.172596090000000, 0.252434050000000, 0.407079250000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.672596090000000, 0.252434050000000, 0.407079250000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.172596090000000, 0.752434050000000, 0.407079250000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.672596090000000, 0.752434050000000, 0.407079250000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.172596090000000, 0.252434050000000, 0.907079250000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.672596090000000, 0.252434050000000, 0.907079250000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.172596090000000, 0.752434050000000, 0.907079250000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.672596090000000, 0.752434050000000, 0.907079250000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.327403910000000, 0.002434050000000, 0.092920750000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.827403910000000, 0.002434050000000, 0.092920750000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.327403910000000, 0.502434050000000, 0.092920750000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.827403910000000, 0.502434050000000, 0.092920750000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.327403910000000, 0.002434050000000, 0.592920750000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.827403910000000, 0.002434050000000, 0.592920750000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.327403910000000, 0.502434050000000, 0.592920750000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.827403910000000, 0.502434050000000, 0.592920750000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 33 coordinates: [ 0.327403910000000, 0.247565950000000, 0.092920750000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.827403910000000, 0.247565950000000, 0.092920750000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.327403910000000, 0.747565950000000, 0.092920750000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.827403910000000, 0.747565950000000, 0.092920750000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.327403910000000, 0.247565950000000, 0.592920750000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 38 coordinates: [ 0.827403910000000, 0.247565950000000, 0.592920750000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 39 coordinates: [ 0.327403910000000, 0.747565950000000, 0.592920750000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 40 coordinates: [ 0.827403910000000, 0.747565950000000, 0.592920750000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 41 coordinates: [ 0.172596090000000, 0.497565950000000, 0.407079250000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.672596090000000, 0.497565950000000, 0.407079250000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.172596090000000, 0.997565950000000, 0.407079250000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.672596090000000, 0.997565950000000, 0.407079250000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.172596090000000, 0.497565950000000, 0.907079250000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 46 coordinates: [ 0.672596090000000, 0.497565950000000, 0.907079250000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 47 coordinates: [ 0.172596090000000, 0.997565950000000, 0.907079250000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 48 coordinates: [ 0.672596090000000, 0.997565950000000, 0.907079250000000 ] mass: 6.941000 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.123986735000000, 0.125000000000000, 0.057437615000000 ] mass: 1.007940 reduced_to: 49 - 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