# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9a8c907f-d6ab-46c1-9d4e-1a12723d6f98/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 SrLiP / P6_3/mmc (194) / materials id 13276](https://mdr.nims.go.jp/datasets/ad86c10b-1f48-4976-9c66-78dfc959ddb7) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.345434389999999, 0.000000000000000, 0.000000000000000 ] # a - [ -2.172717190000000, 3.763256570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.910560020000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 6.941000 - symbol: P # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 30.973762 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.230126590405154, 0.132863648690678, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.265727297992866, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.126413300382240 ] # c*unit_cell: lattice: - [ 4.345434390000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.172717190000000, 3.763256570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.910560020000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 6supercell: lattice: - [ 13.036303170000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.518151570000001, 11.289769710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.821120040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - 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symbol: Sr # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 87.620000 reduced_to: 91born_effective_charge:- # 1 (Li) - [ 0.898867540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.898867540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.963102160000000 ]- # 2 (Li) - [ 0.898867540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.898867540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.963102160000000 ]- # 3 (P) - [ -3.300454790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.300454790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.667482090000000 ]- # 4 (P) - [ -3.300454790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.300454790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.667482090000000 ]- # 5 (Sr) - [ 2.401587250000000, 0.000000000000000, 0.000000000000000 ] - 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