# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fdeb2fb4-436f-483a-be0e-373bc59050e1/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 Cs2Ti2S9 / R3 (146) / materials id 680170](https://mdr.nims.go.jp/datasets/bd5e6d9e-28db-425e-8938-8670e02af62d) ## 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: "R3" number: 146 Hall_symbol: "R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.775715333333340, 3.911961096666662, 6.536291506666660 ] # a - [ -6.775715356666660, 3.911961046666662, 6.536291506666660 ] # b - [ 0.000000023333341, -7.823922143333336, 6.536291506666660 ] # c points: - symbol: Cs # 1 coordinates: [ 0.661335450000000, 0.661335450000002, 0.661335450000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.784312180000000, 0.440292360000001, 0.173060540000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.173060540000000, 0.784312180000001, 0.440292360000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.234930340000000, 0.234930340000001, 0.234930340000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.440292360000000, 0.173060540000001, 0.784312180000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.996796690000000, 0.996796690000003, 0.996796690000000 ] mass: 132.905452 - symbol: Ti # 7 coordinates: [ 0.526181940000000, 0.868426230000002, 0.171701460000000 ] mass: 47.867000 - symbol: Ti # 8 coordinates: [ 0.729326660000000, 0.994874730000002, 0.331207090000000 ] mass: 47.867000 - symbol: Ti # 9 coordinates: [ 0.171701460000000, 0.526181930000002, 0.868426240000000 ] mass: 47.867000 - symbol: Ti # 10 coordinates: [ 0.331207090000000, 0.729326660000002, 0.994874730000000 ] mass: 47.867000 - symbol: Ti # 11 coordinates: [ 0.994874730000000, 0.331207090000002, 0.729326660000000 ] mass: 47.867000 - symbol: Ti # 12 coordinates: [ 0.868426240000000, 0.171701450000002, 0.526181940000000 ] mass: 47.867000 - symbol: S # 13 coordinates: [ 0.306254660000000, 0.915141050000001, 0.118416800000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.897129550000000, 0.401186200000002, 0.504366790000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.783487730000000, 0.819727690000002, 0.193632990000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.509971880000000, 0.704041520000001, 0.356296670000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.193632990000000, 0.783487730000002, 0.819727690000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.777944510000000, 0.385306200000002, 0.833498680000000 ] mass: 32.065000 - 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symbol: S # 39 coordinates: [ 0.597931760000000, 0.096783900000001, 0.153568510000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.073792946349769, 0.042604377823365, 0.050997317514580 ] # a* - [ -0.073792946664159, 0.042604377383219, 0.050997317514580 ] # b* - [ 0.000000000314390, -0.085208755206585, 0.050997317514580 ] # c*unit_cell: lattice: - [ 13.551430690000000, 0.000000050000000, 0.000000000000000 ] # a - [ -6.775715380000000, 11.735883189999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.608874520000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.661335450000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.318423820000000, 0.292827820000000, 0.465888360000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.707172180000000, 0.025596000000000, 0.465888360000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.234930340000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.974404000000000, 0.681576180000000, 0.465888360000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.996796690000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.994668780000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.985090490000000, 0.626161150000000, 0.799221690000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 9 coordinates: [ 0.373838850000000, 0.358929330000000, 0.799221690000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.568263680000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 11 coordinates: [ 0.641070670000000, 0.014909510000000, 0.799221690000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.330130020000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.328002120000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.651757160000000, 0.959494480000000, 0.132555020000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 15 coordinates: [ 0.040505520000000, 0.692262660000000, 0.132555020000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.901597010000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 17 coordinates: [ 0.307737340000000, 0.348242840000000, 0.132555020000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.663463360000000 ] mass: 132.905452 reduced_to: 6 - symbol: Ti # 19 coordinates: [ 0.004078730000000, 0.350401750000000, 0.522103210000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.044190500000000, 0.353929070000000, 0.685136160000000 ] mass: 47.867000 reduced_to: 20 - symbol: Ti # 21 coordinates: [ 0.649598250000000, 0.653676970000000, 0.522103210000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.646070930000000, 0.690261430000000, 0.685136160000000 ] mass: 47.867000 reduced_to: 22 - 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symbol: S # 104 coordinates: [ 0.395415950000000, 0.851620290000000, 0.495356630000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 105 coordinates: [ 0.801870200000000, 0.807016180000000, 0.113270840000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 106 coordinates: [ 0.513938190000000, 0.680131480000000, 0.190103360000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 107 coordinates: [ 0.456204350000000, 0.604584050000000, 0.495356630000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 108 coordinates: [ 0.148379710000000, 0.543795650000000, 0.495356630000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 109 coordinates: [ 0.147355850000000, 0.351496300000000, 0.949428060000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 110 coordinates: [ 0.236805940000000, 0.866374650000000, 0.267560840000000 ] mass: 32.065000 reduced_to: 56 - symbol: S # 111 coordinates: [ 0.501248890000000, 0.946943590000000, 0.332249800000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 112 coordinates: [ 0.554111550000000, 0.482128410000000, 0.265616140000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 113 coordinates: [ 0.133625350000000, 0.370431300000000, 0.267560840000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 114 coordinates: [ 0.053056410000000, 0.554305290000000, 0.332249800000000 ] mass: 32.065000 reduced_to: 60 - symbol: S # 115 coordinates: [ 0.914978370000000, 0.390669160000000, 0.098978650000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 116 coordinates: [ 0.310686630000000, 0.844566930000000, 0.022200750000000 ] mass: 32.065000 reduced_to: 62 - symbol: S # 117 coordinates: [ 0.648503700000000, 0.795859540000000, 0.949428060000000 ] mass: 32.065000 reduced_to: 63supercell: lattice: - [ 13.551430690000000, 0.000000050000000, 0.000000000000000 ] # a - [ -6.775715380000000, 11.735883189999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.608874520000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.661335450000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.318423820000000, 0.292827820000000, 0.465888360000000 ] mass: 132.905452 reduced_to: 2 - 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