# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1520dae7-fee9-4d28-8cdd-e63c6eaef002/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 Rb2Cd3Te4 / C2/c (15) / materials id 29901](https://mdr.nims.go.jp/datasets/cedd242f-3542-4399-8542-3be36f67183b) ## 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.208740710000000, -7.687732280000000, -0.028579430000000 ] # a - [ 7.208740710000000, 7.687732280000000, -0.028579430000000 ] # b - [ -5.676714310000000, 0.000000000000000, 11.565381280000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.749242540000000, 0.755221260000000, 0.137137520000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.755221260000000, 0.749242540000000, 0.637137520000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.250757460000000, 0.244778740000000, 0.862862480000000 ] mass: 85.467800 - symbol: Rb # 5 coordinates: [ 0.501088360000000, 0.498911640000000, 0.250000000000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.498911640000000, 0.501088360000000, 0.750000000000000 ] mass: 85.467800 - symbol: Rb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Rb # 8 coordinates: [ 0.244778740000000, 0.250757460000000, 0.362862480000000 ] mass: 85.467800 - symbol: Cd # 9 coordinates: [ 0.409237990000000, 0.886565050000000, 0.698461830000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.121905840000000, 0.650359880000000, 0.089250810000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.878094160000000, 0.349640120000000, 0.910749190000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.650359880000000, 0.121905840000000, 0.589250810000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.113434950000000, 0.590762010000000, 0.801538170000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.590762010000000, 0.113434950000000, 0.301538170000000 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.886565050000000, 0.409237990000000, 0.198461830000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.381623090000000, 0.857023210000000, 0.956888460000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.142976790000000, 0.618376910000000, 0.543111540000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.618376910000000, 0.142976790000000, 0.043111540000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.857023210000000, 0.381623090000000, 0.456888460000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.349640120000000, 0.878094160000000, 0.410749190000000 ] mass: 112.411000 - symbol: Te # 21 coordinates: [ 0.343842910000000, 0.619576490000000, 0.002981740000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.380423510000000, 0.656157090000000, 0.497018260000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.656157090000000, 0.380423510000000, 0.997018260000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.619576490000000, 0.343842910000000, 0.502981740000000 ] mass: 127.600000 - symbol: Te # 25 coordinates: [ 0.841923840000000, 0.158076160000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 26 coordinates: [ 0.158076160000000, 0.841923840000000, 0.750000000000000 ] mass: 127.600000 - symbol: Te # 27 coordinates: [ 0.113193010000000, 0.886806990000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 28 coordinates: [ 0.886806990000000, 0.113193010000000, 0.750000000000000 ] mass: 127.600000 - symbol: Te # 29 coordinates: [ 0.396420230000000, 0.109032250000000, 0.624852890000000 ] mass: 127.600000 - symbol: Te # 30 coordinates: [ 0.603579770000000, 0.890967750000000, 0.375147110000000 ] mass: 127.600000 - symbol: Te # 31 coordinates: [ 0.109032250000000, 0.396420230000000, 0.124852890000000 ] mass: 127.600000 - symbol: Te # 32 coordinates: [ 0.619749570000000, 0.885517990000000, 0.893549370000000 ] mass: 127.600000 - symbol: Te # 33 coordinates: [ 0.114482010000000, 0.380250430000000, 0.606450630000000 ] mass: 127.600000 - symbol: Te # 34 coordinates: [ 0.380250430000000, 0.114482010000000, 0.106450630000000 ] mass: 127.600000 - symbol: Te # 35 coordinates: [ 0.885517990000000, 0.619749570000000, 0.393549370000000 ] mass: 127.600000 - symbol: Te # 36 coordinates: [ 0.890967750000000, 0.603579770000000, 0.875147110000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.069495476564610, -0.065038685244122, 0.034110934758096 ] # a* - [ 0.069495476564610, 0.065038685244122, 0.034110934758096 ] # b* - [ 0.000343463143966, 0.000000000000000, 0.086633524471604 ] # c*unit_cell: lattice: - [ 14.417481420000000, 0.000000000000000, -0.057158860000000 ] # a - [ 0.000000000000000, 15.375464559999999, 0.000000000000000 ] # b - [ -5.676714310000000, 0.000000000000000, 11.565381280000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.752231900000000, 0.002989360000000, 0.137137520000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.752231900000000, 0.997010640000000, 0.637137520000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.247768100000000, 0.997010640000000, 0.862862480000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.500000000000000, 0.998911640000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.001088360000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 6 - symbol: Rb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.247768100000000, 0.002989360000000, 0.362862480000000 ] mass: 85.467800 reduced_to: 8 - symbol: Rb # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 10 coordinates: [ 0.252231900000000, 0.502989360000000, 0.137137520000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 11 coordinates: [ 0.252231900000000, 0.497010640000000, 0.637137520000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 12 coordinates: [ 0.747768100000000, 0.497010640000000, 0.862862480000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 13 coordinates: [ 0.000000000000000, 0.498911640000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 14 coordinates: [ 0.000000000000000, 0.501088360000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 6 - symbol: Rb # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 16 coordinates: [ 0.747768100000000, 0.502989360000000, 0.362862480000000 ] mass: 85.467800 reduced_to: 8 - symbol: Cd # 17 coordinates: [ 0.647901520000000, 0.238663530000000, 0.698461830000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.386132860000000, 0.264227020000000, 0.089250810000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.613867140000000, 0.735772980000000, 0.910749190000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.386132860000000, 0.735772980000000, 0.589250810000000 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.352098480000000, 0.238663530000000, 0.801538170000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.352098480000000, 0.761336470000000, 0.301538170000000 ] mass: 112.411000 reduced_to: 22 - symbol: Cd # 23 coordinates: [ 0.647901520000000, 0.761336470000000, 0.198461830000000 ] mass: 112.411000 reduced_to: 23 - symbol: Cd # 24 coordinates: [ 0.619323150000000, 0.237700060000000, 0.956888460000000 ] mass: 112.411000 reduced_to: 24 - symbol: Cd # 25 coordinates: [ 0.380676850000000, 0.237700060000000, 0.543111540000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.380676850000000, 0.762299940000000, 0.043111540000000 ] mass: 112.411000 reduced_to: 26 - symbol: Cd # 27 coordinates: [ 0.619323150000000, 0.762299940000000, 0.456888460000000 ] mass: 112.411000 reduced_to: 27 - symbol: Cd # 28 coordinates: [ 0.613867140000000, 0.264227020000000, 0.410749190000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 29 coordinates: [ 0.147901520000000, 0.738663530000000, 0.698461830000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 30 coordinates: [ 0.886132860000000, 0.764227020000000, 0.089250810000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 31 coordinates: [ 0.113867140000000, 0.235772980000000, 0.910749190000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 32 coordinates: [ 0.886132860000000, 0.235772980000000, 0.589250810000000 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 33 coordinates: [ 0.852098480000000, 0.738663530000000, 0.801538170000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 34 coordinates: [ 0.852098480000000, 0.261336470000000, 0.301538170000000 ] mass: 112.411000 reduced_to: 22 - symbol: Cd # 35 coordinates: [ 0.147901520000000, 0.261336470000000, 0.198461830000000 ] mass: 112.411000 reduced_to: 23 - symbol: Cd # 36 coordinates: [ 0.119323150000000, 0.737700060000000, 0.956888460000000 ] mass: 112.411000 reduced_to: 24 - symbol: Cd # 37 coordinates: [ 0.880676850000000, 0.737700060000000, 0.543111540000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 38 coordinates: [ 0.880676850000000, 0.262299940000000, 0.043111540000000 ] mass: 112.411000 reduced_to: 26 - symbol: Cd # 39 coordinates: [ 0.119323150000000, 0.262299940000000, 0.456888460000000 ] mass: 112.411000 reduced_to: 27 - symbol: Cd # 40 coordinates: [ 0.113867140000000, 0.764227020000000, 0.410749190000000 ] mass: 112.411000 reduced_to: 28 - symbol: Te # 41 coordinates: [ 0.481709700000000, 0.137866790000000, 0.002981740000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.518290300000000, 0.137866790000000, 0.497018260000000 ] mass: 127.600000 reduced_to: 42 - symbol: Te # 43 coordinates: [ 0.518290300000000, 0.862133210000000, 0.997018260000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 44 coordinates: [ 0.481709700000000, 0.862133210000000, 0.502981740000000 ] mass: 127.600000 reduced_to: 44 - symbol: Te # 45 coordinates: [ 0.500000000000000, 0.658076160000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.500000000000000, 0.341923840000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 47 coordinates: [ 0.500000000000000, 0.386806990000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 47 - symbol: Te # 48 coordinates: [ 0.500000000000000, 0.613193010000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 48 - symbol: Te # 49 coordinates: [ 0.252726240000000, 0.856306010000000, 0.624852890000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.747273760000000, 0.143693990000000, 0.375147110000000 ] mass: 127.600000 reduced_to: 50 - symbol: Te # 51 coordinates: [ 0.252726240000000, 0.143693990000000, 0.124852890000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 52 coordinates: [ 0.752633780000000, 0.132884210000000, 0.893549370000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 53 coordinates: [ 0.247366220000000, 0.132884210000000, 0.606450630000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.247366220000000, 0.867115790000000, 0.106450630000000 ] mass: 127.600000 reduced_to: 54 - symbol: Te # 55 coordinates: [ 0.752633780000000, 0.867115790000000, 0.393549370000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.747273760000000, 0.856306010000000, 0.875147110000000 ] mass: 127.600000 reduced_to: 56 - symbol: Te # 57 coordinates: [ 0.981709700000000, 0.637866790000000, 0.002981740000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 58 coordinates: [ 0.018290300000000, 0.637866790000000, 0.497018260000000 ] mass: 127.600000 reduced_to: 42 - symbol: Te # 59 coordinates: [ 0.018290300000000, 0.362133210000000, 0.997018260000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 60 coordinates: [ 0.981709700000000, 0.362133210000000, 0.502981740000000 ] mass: 127.600000 reduced_to: 44 - symbol: Te # 61 coordinates: [ 0.000000000000000, 0.158076160000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 62 coordinates: [ 0.000000000000000, 0.841923840000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 63 coordinates: [ 0.000000000000000, 0.886806990000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 47 - symbol: Te # 64 coordinates: [ 0.000000000000000, 0.113193010000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 48 - symbol: Te # 65 coordinates: [ 0.752726240000000, 0.356306010000000, 0.624852890000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 66 coordinates: [ 0.247273760000000, 0.643693990000000, 0.375147110000000 ] mass: 127.600000 reduced_to: 50 - symbol: Te # 67 coordinates: [ 0.752726240000000, 0.643693990000000, 0.124852890000000 ] mass: 127.600000 reduced_to: 51 - symbol: Te # 68 coordinates: [ 0.252633780000000, 0.632884210000000, 0.893549370000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 69 coordinates: [ 0.747366220000000, 0.632884210000000, 0.606450630000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 70 coordinates: [ 0.747366220000000, 0.367115790000000, 0.106450630000000 ] mass: 127.600000 reduced_to: 54 - symbol: Te # 71 coordinates: [ 0.252633780000000, 0.367115790000000, 0.393549370000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 72 coordinates: [ 0.247273760000000, 0.356306010000000, 0.875147110000000 ] mass: 127.600000 reduced_to: 56supercell: lattice: - [ 14.417481420000000, 0.000000000000000, -0.057158860000000 ] # a - [ 0.000000000000000, 15.375464559999999, 0.000000000000000 ] # b - [ -11.353428620000001, 0.000000000000000, 23.130762560000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.752231900000000, 0.002989360000000, 0.068568760000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.752231900000000, 0.002989360000000, 0.568568760000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 5 coordinates: [ 0.752231900000000, 0.997010640000000, 0.318568760000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.752231900000000, 0.997010640000000, 0.818568760000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 7 coordinates: [ 0.247768100000000, 0.997010640000000, 0.431431240000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.247768100000000, 0.997010640000000, 0.931431240000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 9 coordinates: [ 0.500000000000000, 0.998911640000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.500000000000000, 0.998911640000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 11 coordinates: [ 0.500000000000000, 0.001088360000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 12 coordinates: [ 0.500000000000000, 0.001088360000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 13 - 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symbol: Rb # 32 coordinates: [ 0.747768100000000, 0.502989360000000, 0.681431240000000 ] mass: 85.467800 reduced_to: 15 - symbol: Cd # 33 coordinates: [ 0.647901520000000, 0.238663530000000, 0.349230915000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.647901520000000, 0.238663530000000, 0.849230915000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 35 coordinates: [ 0.386132860000000, 0.264227020000000, 0.044625405000000 ] mass: 112.411000 reduced_to: 35 - symbol: Cd # 36 coordinates: [ 0.386132860000000, 0.264227020000000, 0.544625405000000 ] mass: 112.411000 reduced_to: 35 - symbol: Cd # 37 coordinates: [ 0.613867140000000, 0.735772980000000, 0.455374595000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 38 coordinates: [ 0.613867140000000, 0.735772980000000, 0.955374595000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 39 coordinates: [ 0.386132860000000, 0.735772980000000, 0.294625405000000 ] mass: 112.411000 reduced_to: 39 - symbol: Cd # 40 coordinates: [ 0.386132860000000, 0.735772980000000, 0.794625405000000 ] mass: 112.411000 reduced_to: 39 - symbol: Cd # 41 coordinates: [ 0.352098480000000, 0.238663530000000, 0.400769085000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 42 coordinates: [ 0.352098480000000, 0.238663530000000, 0.900769085000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 43 coordinates: [ 0.352098480000000, 0.761336470000000, 0.150769085000000 ] mass: 112.411000 reduced_to: 43 - symbol: Cd # 44 coordinates: [ 0.352098480000000, 0.761336470000000, 0.650769085000000 ] mass: 112.411000 reduced_to: 43 - symbol: Cd # 45 coordinates: [ 0.647901520000000, 0.761336470000000, 0.099230915000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 46 coordinates: [ 0.647901520000000, 0.761336470000000, 0.599230915000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 47 coordinates: [ 0.619323150000000, 0.237700060000000, 0.478444230000000 ] mass: 112.411000 reduced_to: 47 - symbol: Cd # 48 coordinates: [ 0.619323150000000, 0.237700060000000, 0.978444230000000 ] mass: 112.411000 reduced_to: 47 - symbol: Cd # 49 coordinates: [ 0.380676850000000, 0.237700060000000, 0.271555770000000 ] mass: 112.411000 reduced_to: 49 - 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