# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/da47675b-4399-41c0-8ec5-264387db6a64/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 Cs3Nb2AsSe11 / Cc (9) / materials id 683903](https://mdr.nims.go.jp/datasets/3699b386-418a-4472-959c-1d8fda0dab59) ## 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: "Cc" number: 9 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: - [ 7.541468075000000, -6.933708860000000, -0.011720280000000 ] # a - [ 7.541468075000000, 6.933708860000000, -0.011720280000000 ] # b - [ -1.280393990000000, 0.000000000000000, 10.019416530000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.800443450000000, 0.643357890000000, 0.660860050000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.643357890000000, 0.800443450000000, 0.160860050000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.188536100000000, 0.045641720000000, 0.394998000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.045641720000000, 0.188536100000000, 0.894998000000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.298755980000000, 0.438403680000000, 0.557953850000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.438403680000000, 0.298755980000000, 0.057953850000000 ] mass: 132.905452 - symbol: Nb # 7 coordinates: [ 0.077365960000000, 0.546648060000000, 0.170770140000000 ] mass: 92.906380 - symbol: Nb # 8 coordinates: [ 0.184641540000000, 0.800510480000000, 0.983257070000000 ] mass: 92.906380 - symbol: Nb # 9 coordinates: [ 0.546648060000000, 0.077365960000000, 0.670770140000000 ] mass: 92.906380 - symbol: Nb # 10 coordinates: [ 0.800510480000000, 0.184641540000000, 0.483257070000000 ] mass: 92.906380 - symbol: As # 11 coordinates: [ 0.753960640000000, 0.401193160000000, 0.218257840000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.401193160000000, 0.753960640000000, 0.718257840000000 ] mass: 74.921600 - symbol: Se # 13 coordinates: [ 0.890417110000000, 0.560962150000000, 0.332496930000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.938865380000000, 0.874059000000000, 0.930151390000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.375069370000000, 0.620906410000000, 0.905827730000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.538840180000000, 0.101511180000000, 0.413718650000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.843678600000000, 0.178955900000000, 0.229228620000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.887119050000000, 0.512560930000000, 0.987575940000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.620906410000000, 0.375069370000000, 0.405827730000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.178955900000000, 0.843678600000000, 0.729228620000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.158515940000000, 0.333801360000000, 0.225051530000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.306538770000000, 0.982326150000000, 0.060481460000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.982326150000000, 0.306538770000000, 0.560481460000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.512560930000000, 0.887119050000000, 0.487575940000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.658773050000000, 0.302688170000000, 0.683078410000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.101511180000000, 0.538840180000000, 0.913718650000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.006404330000000, 0.821231050000000, 0.151859950000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.821231050000000, 0.006404330000000, 0.651859950000000 ] mass: 78.960000 - 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symbol: Se # 27 coordinates: [ 0.997987890000000, 0.622918520000000, 0.905827730000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.820175680000000, 0.281335500000000, 0.413718650000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.011317250000000, 0.167638650000000, 0.229228620000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.199839990000000, 0.312720940000000, 0.987575940000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.997987890000000, 0.377081480000000, 0.405827730000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.011317250000000, 0.832361350000000, 0.729228620000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.746158650000000, 0.587642710000000, 0.225051530000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.144432460000000, 0.837893690000000, 0.060481460000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.144432460000000, 0.162106310000000, 0.560481460000000 ] mass: 78.960000 reduced_to: 35 - 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symbol: Se # 54 coordinates: [ 0.511317250000000, 0.332361350000000, 0.729228620000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 55 coordinates: [ 0.246158650000000, 0.087642710000000, 0.225051530000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 56 coordinates: [ 0.644432460000000, 0.337893690000000, 0.060481460000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 57 coordinates: [ 0.644432460000000, 0.662106310000000, 0.560481460000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 58 coordinates: [ 0.699839990000000, 0.187279060000000, 0.487575940000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 59 coordinates: [ 0.480730610000000, 0.821957560000000, 0.683078410000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 60 coordinates: [ 0.320175680000000, 0.218664500000000, 0.913718650000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 61 coordinates: [ 0.413817690000000, 0.407413360000000, 0.151859950000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 62 coordinates: [ 0.413817690000000, 0.592586640000000, 0.651859950000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 63 coordinates: [ 0.246158650000000, 0.912357290000000, 0.725051530000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 64 coordinates: [ 0.436558670000000, 0.737849110000000, 0.871892450000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 65 coordinates: [ 0.436558670000000, 0.262150890000000, 0.371892450000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 66 coordinates: [ 0.906462190000000, 0.032403190000000, 0.430151390000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 67 coordinates: [ 0.480730610000000, 0.178042440000000, 0.183078410000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 68 coordinates: [ 0.725689630000000, 0.164727480000000, 0.832496930000000 ] mass: 78.960000 reduced_to: 46supercell: lattice: - [ 15.082936150000000, 0.000000000000000, -0.023440560000000 ] # a - [ 0.000000000000000, 13.867417720000001, 0.000000000000000 ] # b - [ -2.560787980000000, 0.000000000000000, 20.038833060000002 ] # c points: - symbol: Cs # 1 coordinates: [ 0.221900670000000, 0.421457220000000, 0.330430025000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.221900670000000, 0.421457220000000, 0.830430025000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.221900670000000, 0.578542780000000, 0.080430025000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.221900670000000, 0.578542780000000, 0.580430025000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.617088910000000, 0.428552810000000, 0.197499000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.617088910000000, 0.428552810000000, 0.697499000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.617088910000000, 0.571447190000000, 0.447499000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.617088910000000, 0.571447190000000, 0.947499000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.868579830000000, 0.569823850000000, 0.278976925000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.868579830000000, 0.569823850000000, 0.778976925000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.868579830000000, 0.430176150000000, 0.028976925000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.868579830000000, 0.430176150000000, 0.528976925000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.721900670000000, 0.921457220000000, 0.330430025000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.721900670000000, 0.921457220000000, 0.830430025000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.721900670000000, 0.078542780000000, 0.080430025000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 16 coordinates: [ 0.721900670000000, 0.078542780000000, 0.580430025000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 17 coordinates: [ 0.117088910000000, 0.928552810000000, 0.197499000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 18 coordinates: [ 0.117088910000000, 0.928552810000000, 0.697499000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 19 coordinates: [ 0.117088910000000, 0.071447190000000, 0.447499000000000 ] mass: 132.905452 reduced_to: 7 - 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