# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4d2a82ea-f805-42c1-9181-f91ad7c57bce/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 CsLi2Cl3 / Immm (71) / materials id 569117](https://mdr.nims.go.jp/datasets/f1655642-fba7-49a5-91a3-d15a7bad5145) ## 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: "Immm" number: 71 Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.252848650000000, 2.560274575000000, 6.127552760000000 ] # a - [ 2.252848650000000, -2.560274575000000, 6.127552760000000 ] # b - [ 2.252848650000000, 2.560274575000000, -6.127552760000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Li # 2 coordinates: [ 0.307239160000000, 0.307239160000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.692760840000000, 0.692760840000000, 0.000000000000000 ] mass: 6.941000 - symbol: Cl # 4 coordinates: [ 0.771806350000000, 0.271806350000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.228193650000000, 0.728193650000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.195291553836565, 0.081598644611262 ] # a* - [ 0.221941229829177, 0.000000000000000, 0.081598644611262 ] # b* - [ 0.221941229829177, 0.195291553836565, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.505697300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.120549150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.255105520000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.807239160000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.692760840000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.307239160000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.192760840000000 ] mass: 6.941000 reduced_to: 4 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.771806350000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.728193650000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.271806350000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.228193650000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9supercell: lattice: - [ 13.517091899999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.361647450000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.255105520000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.807239160000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.807239160000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.807239160000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.807239160000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.807239160000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.807239160000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.807239160000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.807239160000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.807239160000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.692760840000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.692760840000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.692760840000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.692760840000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.692760840000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.692760840000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.692760840000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.692760840000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.692760840000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.307239160000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.307239160000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.307239160000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.307239160000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.307239160000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.307239160000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.307239160000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.307239160000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.307239160000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 46 coordinates: [ 0.166666666666667, 0.166666666666667, 0.192760840000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 47 coordinates: [ 0.500000000000000, 0.166666666666667, 0.192760840000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 48 coordinates: [ 0.833333333333333, 0.166666666666667, 0.192760840000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 49 coordinates: [ 0.166666666666667, 0.500000000000000, 0.192760840000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.192760840000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 51 coordinates: [ 0.833333333333333, 0.500000000000000, 0.192760840000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 52 coordinates: [ 0.166666666666667, 0.833333333333333, 0.192760840000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 53 coordinates: [ 0.500000000000000, 0.833333333333333, 0.192760840000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 54 coordinates: [ 0.833333333333333, 0.833333333333333, 0.192760840000000 ] mass: 6.941000 reduced_to: 28 - symbol: Cl # 55 coordinates: [ 0.166666666666667, 0.000000000000000, 0.771806350000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.771806350000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 57 coordinates: [ 0.833333333333333, 0.000000000000000, 0.771806350000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 58 coordinates: [ 0.166666666666667, 0.333333333333333, 0.771806350000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 59 coordinates: [ 0.500000000000000, 0.333333333333333, 0.771806350000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 60 coordinates: [ 0.833333333333333, 0.333333333333333, 0.771806350000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 61 coordinates: [ 0.166666666666667, 0.666666666666667, 0.771806350000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 62 coordinates: [ 0.500000000000000, 0.666666666666667, 0.771806350000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 63 coordinates: [ 0.833333333333333, 0.666666666666667, 0.771806350000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.728193650000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.728193650000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.728193650000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.728193650000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.728193650000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.728193650000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.728193650000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.728193650000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.728193650000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 73 - 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symbol: Cl # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 73born_effective_charge:- # 1 (Cs) - 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