# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ce0bd288-eb78-4231-a114-1cd9a67b1c80/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 CsLi3Cl4 / Cmcm (63) / materials id 571666](https://mdr.nims.go.jp/datasets/6a44ce8b-f993-4721-bc42-a0da93c9b926) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"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: - [ 2.223654900000000, -15.662387235000001, 0.000000000000000 ] # a - [ 2.223654900000000, 15.662387235000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.149063580000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.153774770000000, 0.846225230000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.846225230000000, 0.153774770000000, 0.750000000000000 ] mass: 132.905452 - symbol: Li # 3 coordinates: [ 0.273545510000000, 0.726454490000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.573823780000000, 0.426176220000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.033488470000000, 0.966511530000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.726454490000000, 0.273545510000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.966511530000000, 0.033488470000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.426176220000000, 0.573823780000000, 0.250000000000000 ] mass: 6.941000 - symbol: Cl # 9 coordinates: [ 0.349000720000000, 0.650999280000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.258205140000000, 0.741794860000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.042223430000000, 0.957776570000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.957776570000000, 0.042223430000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.565895020000000, 0.434104980000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.650999280000000, 0.349000720000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.741794860000000, 0.258205140000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.434104980000000, 0.565895020000000, 0.750000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.224855034834767, -0.031923613718519, 0.000000000000000 ] # a* - [ 0.224855034834767, 0.031923613718519, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.194210070328943 ] # c*unit_cell: lattice: - [ 4.447309800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 31.324774470000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.149063580000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.846225230000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.653774770000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.346225230000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.153774770000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.726454490000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.926176220000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.966511530000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.773545510000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.533488470000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.573823780000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.226454490000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.426176220000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.466511530000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.273545510000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.033488470000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.073823780000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.650999280000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.741794860000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.957776570000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.542223430000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.500000000000000, 0.934104980000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.500000000000000, 0.849000720000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.500000000000000, 0.758205140000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.000000000000000, 0.565895020000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.500000000000000, 0.150999280000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 26 coordinates: [ 0.500000000000000, 0.241794860000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 27 coordinates: [ 0.500000000000000, 0.457776570000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 28 coordinates: [ 0.000000000000000, 0.042223430000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 29 coordinates: [ 0.000000000000000, 0.434104980000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 30 coordinates: [ 0.000000000000000, 0.349000720000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 31 coordinates: [ 0.000000000000000, 0.258205140000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 32 coordinates: [ 0.500000000000000, 0.065895020000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 24supercell: lattice: - [ 8.894619600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 31.324774470000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.298127160000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.846225230000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.846225230000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.846225230000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.846225230000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.653774770000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.653774770000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.653774770000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.653774770000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.250000000000000, 0.346225230000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.750000000000000, 0.346225230000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.250000000000000, 0.346225230000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.750000000000000, 0.346225230000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.153774770000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.153774770000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.153774770000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.153774770000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.726454490000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.726454490000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.726454490000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.726454490000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.926176220000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.926176220000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.926176220000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.926176220000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.966511530000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.966511530000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.966511530000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.966511530000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.250000000000000, 0.773545510000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.750000000000000, 0.773545510000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.250000000000000, 0.773545510000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.750000000000000, 0.773545510000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.250000000000000, 0.533488470000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.750000000000000, 0.533488470000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.250000000000000, 0.533488470000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.750000000000000, 0.533488470000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.000000000000000, 0.573823780000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.500000000000000, 0.573823780000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.000000000000000, 0.573823780000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.500000000000000, 0.573823780000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.250000000000000, 0.226454490000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 42 coordinates: [ 0.750000000000000, 0.226454490000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 43 coordinates: [ 0.250000000000000, 0.226454490000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 44 coordinates: [ 0.750000000000000, 0.226454490000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 45 coordinates: [ 0.000000000000000, 0.426176220000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 46 coordinates: [ 0.500000000000000, 0.426176220000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 47 coordinates: [ 0.000000000000000, 0.426176220000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 48 coordinates: [ 0.500000000000000, 0.426176220000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 49 coordinates: [ 0.250000000000000, 0.466511530000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 50 coordinates: [ 0.750000000000000, 0.466511530000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 51 coordinates: [ 0.250000000000000, 0.466511530000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 52 coordinates: [ 0.750000000000000, 0.466511530000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 53 coordinates: [ 0.000000000000000, 0.273545510000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 54 coordinates: [ 0.500000000000000, 0.273545510000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 55 coordinates: [ 0.000000000000000, 0.273545510000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 56 coordinates: [ 0.500000000000000, 0.273545510000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 57 coordinates: [ 0.000000000000000, 0.033488470000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 58 coordinates: [ 0.500000000000000, 0.033488470000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 59 coordinates: [ 0.000000000000000, 0.033488470000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 60 coordinates: [ 0.500000000000000, 0.033488470000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 61 coordinates: [ 0.250000000000000, 0.073823780000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 62 coordinates: [ 0.750000000000000, 0.073823780000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 37 - 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