# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/40420b14-87e1-4c85-abff-2236ae3249cd/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 Li3LaP2 / P-3m1 (164) / materials id 8407](https://mdr.nims.go.jp/datasets/e7017d13-4ec0-4b07-af34-52905026468e) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.194555890000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.097277950000000, 3.632591960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.797303970000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.639692470000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.360307530000000 ] mass: 6.941000 - symbol: P # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.738915050000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.261084950000000 ] mass: 30.973762 - symbol: La # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.238404261672622, 0.137642764917649, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.275285529179005, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.147117151802173 ] # c*unit_cell: lattice: - [ 4.194555890000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.097277950000000, 3.632591960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.797303970000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.639692470000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.360307530000000 ] mass: 6.941000 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.738915050000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.261084950000000 ] mass: 30.973762 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 6supercell: lattice: - [ 12.583667670000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.291833850000000, 10.897775880000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.594607940000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.319846235000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.319846235000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.319846235000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.319846235000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.319846235000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.319846235000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.319846235000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.319846235000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.319846235000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.819846235000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.819846235000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.819846235000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.819846235000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.819846235000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.819846235000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.819846235000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.819846235000000 ] mass: 6.941000 reduced_to: 19 - 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symbol: Li # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.180153765000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.680153765000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.680153765000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.680153765000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.680153765000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.680153765000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.680153765000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.680153765000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.680153765000000 ] mass: 6.941000 reduced_to: 37 - 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symbol: La # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 138.905470 reduced_to: 91born_effective_charge:- # 1 (Li) - [ 1.429071450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.429071450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.567642060000000 ]- # 2 (Li) - [ 0.642987540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.642987550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.036606050000000 ]- # 3 (Li) - [ 0.642987540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.642987550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.036606050000000 ]- # 4 (P) - [ -3.807498250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.807498250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.620747250000000 ]- # 5 (P) - [ -3.807498250000000, 0.000000000000000, 0.000000000000000 ] - 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