# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/49e63e07-5441-4732-96b5-3db55474a898/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 LiAuF4 / C2/c (15) / materials id 12263](https://mdr.nims.go.jp/datasets/0db74ccc-28ea-4d89-b9b3-c3e931972503) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.413815855000000, -3.206501830000000, -0.013339570000000 ] # a - [ 5.413815855000000, 3.206501830000000, -0.013339570000000 ] # b - [ -1.937319940000000, 0.000000000000000, 4.462717700000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.343107170000000, 0.656892830000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.656892830000000, 0.343107170000000, 0.750000000000000 ] mass: 6.941000 - symbol: Au # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: F # 5 coordinates: [ 0.032222370000000, 0.715322150000000, 0.327354260000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.715322150000000, 0.032222370000000, 0.827354260000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.489187110000000, 0.290876950000000, 0.318850890000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.290876950000000, 0.489187110000000, 0.818850890000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.510812890000000, 0.709123050000000, 0.681149110000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.709123050000000, 0.510812890000000, 0.181149110000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.967777630000000, 0.284677850000000, 0.672645740000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.284677850000000, 0.967777630000000, 0.172645740000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.092455194146236, -0.155933171570964, 0.040135922372162 ] # a* - [ 0.092455194146236, 0.155933171570964, 0.040135922372162 ] # b* - [ 0.000552718149381, 0.000000000000000, 0.224318645988295 ] # c*unit_cell: lattice: - [ 10.827631710000000, 0.000000000000000, -0.026679140000000 ] # a - [ 0.000000000000000, 6.413003660000000, 0.000000000000000 ] # b - [ -1.937319940000000, 0.000000000000000, 4.462717700000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.656892830000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.843107170000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.156892830000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.343107170000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Au # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 5 - symbol: Au # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 6 - symbol: Au # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 5 - symbol: Au # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 6 - symbol: F # 9 coordinates: [ 0.873772260000000, 0.841549890000000, 0.327354260000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.373772260000000, 0.658450110000000, 0.827354260000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.890032030000000, 0.400844920000000, 0.318850890000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.890032030000000, 0.599155080000000, 0.818850890000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.609967970000000, 0.099155080000000, 0.681149110000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.609967970000000, 0.900844920000000, 0.181149110000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.626227740000000, 0.658450110000000, 0.672645740000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.126227740000000, 0.841549890000000, 0.172645740000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.373772260000000, 0.341549890000000, 0.327354260000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 18 coordinates: [ 0.873772260000000, 0.158450110000000, 0.827354260000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 19 coordinates: [ 0.390032030000000, 0.900844920000000, 0.318850890000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 20 coordinates: [ 0.390032030000000, 0.099155080000000, 0.818850890000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 21 coordinates: [ 0.109967970000000, 0.599155080000000, 0.681149110000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 22 coordinates: [ 0.109967970000000, 0.400844920000000, 0.181149110000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 23 coordinates: [ 0.126227740000000, 0.158450110000000, 0.672645740000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 24 coordinates: [ 0.626227740000000, 0.341549890000000, 0.172645740000000 ] mass: 18.998403 reduced_to: 16supercell: lattice: - [ 10.827631710000000, 0.000000000000000, -0.026679140000000 ] # a - [ 0.000000000000000, 12.826007320000000, 0.000000000000000 ] # b - [ -5.811959820000000, 0.000000000000000, 13.388153100000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.328446415000000, 0.083333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.828446415000000, 0.083333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.328446415000000, 0.416666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.828446415000000, 0.416666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.328446415000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.828446415000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.421553585000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.921553585000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.421553585000000, 0.583333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.921553585000000, 0.583333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.421553585000000, 0.916666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.921553585000000, 0.916666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.078446415000000, 0.083333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.578446415000000, 0.083333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.078446415000000, 0.416666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.578446415000000, 0.416666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.500000000000000, 0.078446415000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.578446415000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.171553585000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.000000000000000, 0.671553585000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.171553585000000, 0.583333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.671553585000000, 0.583333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.171553585000000, 0.916666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 24 coordinates: [ 0.000000000000000, 0.671553585000000, 0.916666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Au # 25 coordinates: [ 0.750000000000000, 0.375000000000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 26 coordinates: [ 0.750000000000000, 0.875000000000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 27 coordinates: [ 0.750000000000000, 0.375000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 28 coordinates: [ 0.750000000000000, 0.875000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 29 coordinates: [ 0.750000000000000, 0.375000000000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 30 coordinates: [ 0.750000000000000, 0.875000000000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 31 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 32 coordinates: [ 0.750000000000000, 0.625000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 33 coordinates: [ 0.750000000000000, 0.125000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 34 coordinates: [ 0.750000000000000, 0.625000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 35 coordinates: [ 0.750000000000000, 0.125000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 36 coordinates: [ 0.750000000000000, 0.625000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 37 coordinates: [ 0.250000000000000, 0.125000000000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 38 coordinates: [ 0.250000000000000, 0.625000000000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 39 coordinates: [ 0.250000000000000, 0.125000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 40 coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 41 coordinates: [ 0.250000000000000, 0.125000000000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 42 coordinates: [ 0.250000000000000, 0.625000000000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 43 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 44 coordinates: [ 0.250000000000000, 0.875000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 45 coordinates: [ 0.250000000000000, 0.375000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 46 coordinates: [ 0.250000000000000, 0.875000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 47 coordinates: [ 0.250000000000000, 0.375000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 48 coordinates: [ 0.250000000000000, 0.875000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 31 - symbol: F # 49 coordinates: [ 0.873772260000000, 0.420774945000000, 0.109118086666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.873772260000000, 0.920774945000000, 0.109118086666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.873772260000000, 0.420774945000000, 0.442451420000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.873772260000000, 0.920774945000000, 0.442451420000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.873772260000000, 0.420774945000000, 0.775784753333333 ] mass: 18.998403 reduced_to: 49 - symbol: F # 54 coordinates: [ 0.873772260000000, 0.920774945000000, 0.775784753333333 ] mass: 18.998403 reduced_to: 49 - symbol: F # 55 coordinates: [ 0.373772260000000, 0.329225055000000, 0.275784753333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.373772260000000, 0.829225055000000, 0.275784753333333 ] mass: 18.998403 reduced_to: 55 - 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