# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ef16973a-2110-4b92-9954-9d13ad6c7e39/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 CsTaI6 / C2/c (15) / materials id 606510](https://mdr.nims.go.jp/datasets/ec7b2698-e10f-45f5-8188-59f5161410aa) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.672667825000000, -3.522028970000000, 0.003413145000000 ] # a - [ 6.672667825000000, 3.522028970000000, 0.003413145000000 ] # b - [ -2.705309830000000, 0.000000000000000, 13.397190030000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.918578710000000, 0.081421290000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.081421290000000, 0.918578710000000, 0.250000000000000 ] mass: 132.905452 - symbol: Ta # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 - symbol: Ta # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 - symbol: I # 5 coordinates: [ 0.668633500000000, 0.473600820000000, 0.395490240000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.473600820000000, 0.668633500000000, 0.895490240000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.526399180000000, 0.331366500000000, 0.104509760000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.801895440000000, 0.620943420000000, 0.671976480000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.198104560000000, 0.379056580000000, 0.328023520000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.781849550000000, 0.924087710000000, 0.465891590000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.218150450000000, 0.075912290000000, 0.534108410000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.331366500000000, 0.526399180000000, 0.604509760000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.924087710000000, 0.781849550000000, 0.965891590000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.379056580000000, 0.198104560000000, 0.828023520000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.620943420000000, 0.801895440000000, 0.171976480000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.075912290000000, 0.218150450000000, 0.034108410000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.074924808699629, -0.141963625018110, 0.015129651892082 ] # a* - [ 0.074924808699629, 0.141963625018110, 0.015129651892082 ] # b* - [ -0.000038176548308, -0.000000000000000, 0.074634809118147 ] # c*unit_cell: lattice: - [ 13.345335650000001, 0.000000000000000, 0.006826290000000 ] # a - [ 0.000000000000000, 7.044057940000000, 0.000000000000000 ] # b - [ -2.705309830000000, 0.000000000000000, 13.397190030000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.581421290000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.418578710000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.081421290000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.918578710000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Ta # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 6 - symbol: Ta # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 6 - symbol: I # 9 coordinates: [ 0.571117160000000, 0.902483660000000, 0.395490240000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.571117160000000, 0.097516340000000, 0.895490240000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.428882840000000, 0.902483660000000, 0.104509760000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.711419430000000, 0.909523990000000, 0.671976480000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.288580570000000, 0.090476010000000, 0.328023520000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.352968630000000, 0.571119080000000, 0.465891590000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.647031370000000, 0.428880920000000, 0.534108410000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.428882840000000, 0.097516340000000, 0.604509760000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.352968630000000, 0.428880920000000, 0.965891590000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.288580570000000, 0.909523990000000, 0.828023520000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.711419430000000, 0.090476010000000, 0.171976480000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.647031370000000, 0.571119080000000, 0.034108410000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.071117160000000, 0.402483660000000, 0.395490240000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 22 coordinates: [ 0.071117160000000, 0.597516340000000, 0.895490240000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 23 coordinates: [ 0.928882840000000, 0.402483660000000, 0.104509760000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 24 coordinates: [ 0.211419430000000, 0.409523990000000, 0.671976480000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 25 coordinates: [ 0.788580570000000, 0.590476010000000, 0.328023520000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 26 coordinates: [ 0.852968630000000, 0.071119080000000, 0.465891590000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 27 coordinates: [ 0.147031370000000, 0.928880920000000, 0.534108410000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 28 coordinates: [ 0.928882840000000, 0.597516340000000, 0.604509760000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 29 coordinates: [ 0.852968630000000, 0.928880920000000, 0.965891590000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 30 coordinates: [ 0.788580570000000, 0.409523990000000, 0.828023520000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 31 coordinates: [ 0.211419430000000, 0.590476010000000, 0.171976480000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 32 coordinates: [ 0.147031370000000, 0.071119080000000, 0.034108410000000 ] mass: 126.904470 reduced_to: 20supercell: lattice: - [ 26.690671300000002, 0.000000000000000, 0.013652580000000 ] # a - [ 0.000000000000000, 14.088115880000000, 0.000000000000000 ] # b - [ -2.705309830000000, 0.000000000000000, 13.397190030000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.290710645000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.290710645000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.790710645000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.750000000000000, 0.790710645000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.209289355000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.209289355000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.709289355000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.709289355000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.040710645000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.040710645000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.540710645000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.500000000000000, 0.540710645000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.459289355000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.459289355000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.959289355000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.959289355000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Ta # 17 coordinates: [ 0.125000000000000, 0.375000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 18 coordinates: [ 0.625000000000000, 0.375000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 19 coordinates: [ 0.125000000000000, 0.875000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 20 coordinates: [ 0.625000000000000, 0.875000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 21 coordinates: [ 0.125000000000000, 0.125000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 22 coordinates: [ 0.625000000000000, 0.125000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 23 coordinates: [ 0.125000000000000, 0.625000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 24 coordinates: [ 0.625000000000000, 0.625000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 25 coordinates: [ 0.375000000000000, 0.125000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 26 coordinates: [ 0.875000000000000, 0.125000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 27 coordinates: [ 0.375000000000000, 0.625000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 28 coordinates: [ 0.875000000000000, 0.625000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 29 coordinates: [ 0.375000000000000, 0.375000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 30 coordinates: [ 0.875000000000000, 0.375000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 31 coordinates: [ 0.375000000000000, 0.875000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 32 coordinates: [ 0.875000000000000, 0.875000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 21 - symbol: I # 33 coordinates: [ 0.285558580000000, 0.451241830000000, 0.395490240000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.785558580000000, 0.451241830000000, 0.395490240000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.285558580000000, 0.951241830000000, 0.395490240000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.785558580000000, 0.951241830000000, 0.395490240000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.285558580000000, 0.048758170000000, 0.895490240000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.785558580000000, 0.048758170000000, 0.895490240000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.285558580000000, 0.548758170000000, 0.895490240000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.785558580000000, 0.548758170000000, 0.895490240000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.214441420000000, 0.451241830000000, 0.104509760000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.714441420000000, 0.451241830000000, 0.104509760000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.214441420000000, 0.951241830000000, 0.104509760000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.714441420000000, 0.951241830000000, 0.104509760000000 ] mass: 126.904470 reduced_to: 41 - 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