# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8083cf4a-2a64-4da4-9723-b75e4cda4cfd/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 Cs3Tm2I9 / P6_3/mmc (194) / materials id 669308](https://mdr.nims.go.jp/datasets/630d687e-bd28-4bb3-bf3d-568b38156e38) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.278438390000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.139219200000000, 7.169337940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.974968230000002 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.566345110000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.066345110000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.433654890000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.933654890000000 ] mass: 132.905452 - symbol: Tm # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.343736910000000 ] mass: 168.934210 - symbol: Tm # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.843736910000000 ] mass: 168.934210 - symbol: Tm # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.656263090000000 ] mass: 168.934210 - symbol: Tm # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.156263090000000 ] mass: 168.934210 - symbol: I # 11 coordinates: [ 0.005822000000000, 0.502911010000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.162528560000000, 0.837471440000000, 0.084779980000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.162528560000000, 0.325057130000000, 0.415220020000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.325057130000000, 0.162528560000000, 0.915220020000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.837471440000000, 0.162528560000000, 0.584779980000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.162528560000000, 0.325057130000000, 0.084779980000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.325057130000000, 0.162528560000000, 0.584779980000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.837471440000000, 0.674942870000000, 0.584779980000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.497088990000000, 0.994178000000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.502911010000000, 0.005822000000000, 0.750000000000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.497088990000000, 0.502911010000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.837471440000000, 0.674942870000000, 0.915220020000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.674942870000000, 0.837471440000000, 0.084779980000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.502911010000000, 0.497088990000000, 0.750000000000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.674942870000000, 0.837471440000000, 0.415220020000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.837471440000000, 0.162528560000000, 0.915220020000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.162528560000000, 0.837471440000000, 0.415220020000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.994178000000000, 0.497088990000000, 0.750000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.120795728963564, 0.069741446809798, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.139482893451107, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.047675876741960 ] # c*unit_cell: lattice: - [ 8.278438390000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.139219200000000, 7.169337940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.974968230000002 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.566345110000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.066345110000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.433654890000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.933654890000000 ] mass: 132.905452 reduced_to: 6 - symbol: Tm # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.343736910000000 ] mass: 168.934210 reduced_to: 7 - symbol: Tm # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.843736910000000 ] mass: 168.934210 reduced_to: 8 - symbol: Tm # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.656263090000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.156263090000000 ] mass: 168.934210 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.005822000000000, 0.502911010000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.162528560000000, 0.837471440000000, 0.084779980000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.162528560000000, 0.325057130000000, 0.415220020000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.325057130000000, 0.162528560000000, 0.915220020000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.837471440000000, 0.162528560000000, 0.584779980000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.162528560000000, 0.325057130000000, 0.084779980000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.325057130000000, 0.162528560000000, 0.584779980000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.837471440000000, 0.674942870000000, 0.584779980000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.497088990000000, 0.994178000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.502911010000000, 0.005822000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.497088990000000, 0.502911010000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.837471440000000, 0.674942870000000, 0.915220020000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.674942870000000, 0.837471440000000, 0.084779980000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.502911010000000, 0.497088990000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.674942870000000, 0.837471440000000, 0.415220020000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.837471440000000, 0.162528560000000, 0.915220020000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.162528560000000, 0.837471440000000, 0.415220020000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.994178000000000, 0.497088990000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 28supercell: lattice: - [ 16.556876780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -8.278438400000001, 14.338675880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.974968230000002 ] # c points: - symbol: Cs # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.566345110000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.566345110000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.566345110000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.566345110000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.066345110000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.066345110000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.066345110000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.066345110000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.433654890000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.433654890000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.433654890000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.433654890000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.933654890000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.933654890000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.933654890000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.933654890000000 ] mass: 132.905452 reduced_to: 21 - symbol: Tm # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.343736910000000 ] mass: 168.934210 reduced_to: 25 - symbol: Tm # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.343736910000000 ] mass: 168.934210 reduced_to: 25 - symbol: Tm # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.343736910000000 ] mass: 168.934210 reduced_to: 25 - symbol: Tm # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.343736910000000 ] mass: 168.934210 reduced_to: 25 - symbol: Tm # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.843736910000000 ] mass: 168.934210 reduced_to: 29 - symbol: Tm # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.843736910000000 ] mass: 168.934210 reduced_to: 29 - symbol: Tm # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.843736910000000 ] mass: 168.934210 reduced_to: 29 - symbol: Tm # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.843736910000000 ] mass: 168.934210 reduced_to: 29 - symbol: Tm # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.656263090000000 ] mass: 168.934210 reduced_to: 33 - symbol: Tm # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.656263090000000 ] mass: 168.934210 reduced_to: 33 - symbol: Tm # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.656263090000000 ] mass: 168.934210 reduced_to: 33 - symbol: Tm # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.656263090000000 ] mass: 168.934210 reduced_to: 33 - symbol: Tm # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.156263090000000 ] mass: 168.934210 reduced_to: 37 - symbol: Tm # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.156263090000000 ] mass: 168.934210 reduced_to: 37 - symbol: Tm # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.156263090000000 ] mass: 168.934210 reduced_to: 37 - symbol: Tm # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.156263090000000 ] mass: 168.934210 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.002911000000000, 0.251455505000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.502911000000000, 0.251455505000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.002911000000000, 0.751455505000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.502911000000000, 0.751455505000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.081264280000000, 0.418735720000000, 0.084779980000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.581264280000000, 0.418735720000000, 0.084779980000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.081264280000000, 0.918735720000000, 0.084779980000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.581264280000000, 0.918735720000000, 0.084779980000000 ] mass: 126.904470 reduced_to: 45 - 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symbol: I # 67 coordinates: [ 0.162528565000000, 0.581264280000000, 0.584779980000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.662528565000000, 0.581264280000000, 0.584779980000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.418735720000000, 0.337471435000000, 0.584779980000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.918735720000000, 0.337471435000000, 0.584779980000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.418735720000000, 0.837471435000000, 0.584779980000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.918735720000000, 0.837471435000000, 0.584779980000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.248544495000000, 0.497089000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.748544495000000, 0.497089000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.248544495000000, 0.997089000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.748544495000000, 0.997089000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.251455505000000, 0.002911000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.751455505000000, 0.002911000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.251455505000000, 0.502911000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.751455505000000, 0.502911000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.248544495000000, 0.251455505000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.748544495000000, 0.251455505000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.248544495000000, 0.751455505000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.748544495000000, 0.751455505000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.418735720000000, 0.337471435000000, 0.915220020000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.918735720000000, 0.337471435000000, 0.915220020000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.418735720000000, 0.837471435000000, 0.915220020000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.918735720000000, 0.837471435000000, 0.915220020000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.337471435000000, 0.418735720000000, 0.084779980000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.837471435000000, 0.418735720000000, 0.084779980000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.337471435000000, 0.918735720000000, 0.084779980000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.837471435000000, 0.918735720000000, 0.084779980000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.251455505000000, 0.248544495000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 94 coordinates: [ 0.751455505000000, 0.248544495000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 95 coordinates: [ 0.251455505000000, 0.748544495000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 96 coordinates: [ 0.751455505000000, 0.748544495000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 97 coordinates: [ 0.337471435000000, 0.418735720000000, 0.415220020000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.837471435000000, 0.418735720000000, 0.415220020000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.337471435000000, 0.918735720000000, 0.415220020000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.837471435000000, 0.918735720000000, 0.415220020000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.418735720000000, 0.081264280000000, 0.915220020000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 102 coordinates: [ 0.918735720000000, 0.081264280000000, 0.915220020000000 ] mass: 126.904470 reduced_to: 101 - 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