# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f678ee50-9cf0-45aa-aaba-4daa08b48541/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 LiHS / P4_2/mbc (135) / materials id 30959](https://mdr.nims.go.jp/datasets/0fddc652-0dc8-40ce-b98b-663490f235e2) ## 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: "P4_2/mbc" number: 135 Hall_symbol: "-P 4c 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.722162720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.722162720000000, 0.000000000000000 ] # b - 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symbol: H # 10 coordinates: [ 0.751623360000000, 0.306513180000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.248376640000000, 0.693486820000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.693486820000000, 0.751623360000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.806513180000000, 0.251623360000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.193486820000000, 0.748376640000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.748376640000000, 0.806513180000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.251623360000000, 0.193486820000000, 0.500000000000000 ] mass: 1.007940 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reciprocal_lattice: # without 2pi - [ 0.129497400697094, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.129497400697094, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.163652096047945 ] # c*unit_cell: lattice: - [ 7.722162720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.722162720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.110523630000000 ] # c points: - symbol: S # 1 coordinates: [ 0.250197330000000, 0.517643260000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: H # 21 coordinates: [ 0.248376640000000, 0.693486820000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.248376640000000, 0.693486820000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.693486820000000, 0.751623360000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.693486820000000, 0.751623360000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 25 coordinates: [ 0.806513180000000, 0.251623360000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.806513180000000, 0.251623360000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.193486820000000, 0.748376640000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.193486820000000, 0.748376640000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 29 coordinates: [ 0.748376640000000, 0.806513180000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.748376640000000, 0.806513180000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.251623360000000, 0.193486820000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.251623360000000, 0.193486820000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 40 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 45 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 47 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 47 - symbol: Li # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 47born_effective_charge:- # 1 (S) - [ -1.333289200000000, -0.000232580000000, 0.000000000000000 ] - [ 0.006327110000000, -0.879091440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.093568770000000 ]- # 2 (S) - [ -0.879091440000000, -0.006327110000000, 0.000000000000000 ] - [ 0.000232580000000, -1.333289200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.093568770000000 ]- # 3 (S) - [ -0.879091440000000, -0.006327110000000, 0.000000000000000 ] - [ 0.000232580000000, -1.333289200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.093568770000000 ]- # 4 (S) - [ -1.333289200000000, -0.000232580000000, 0.000000000000000 ] - [ 0.006327110000000, -0.879091440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.093568770000000 ]- # 5 (S) - [ -1.333289200000000, 0.000232580000000, 0.000000000000000 ] - 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