# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bf19188b-4559-4cc2-95f0-34fc950ade70/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 Cs3Cr2I9 / R-3c (167) / materials id 541738](https://mdr.nims.go.jp/datasets/f1001b28-3ad3-40b6-bb8c-4f5033b40235) ## 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: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"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: - [ 6.825098336666673, 3.940472366666663, 6.764281946666659 ] # a - [ -6.825098343333327, 3.940472366666663, 6.764281946666659 ] # b - [ 0.000000006666673, -7.880944733333337, 6.764281946666659 ] # c points: - symbol: Cs # 1 coordinates: [ 0.905403020000000, 0.594596970000002, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.905403020000002, 0.594596970000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.594596970000000, 0.250000000000002, 0.905403020000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.094596980000000, 0.405403030000001, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.094596980000001, 0.405403030000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.405403030000000, 0.750000000000001, 0.094596980000000 ] mass: 132.905452 - symbol: Cr # 7 coordinates: [ 0.805336140000000, 0.805336140000003, 0.805336140000000 ] mass: 51.996100 - symbol: Cr # 8 coordinates: [ 0.694663860000000, 0.694663860000002, 0.694663860000000 ] mass: 51.996100 - symbol: Cr # 9 coordinates: [ 0.194663860000000, 0.194663860000001, 0.194663860000000 ] mass: 51.996100 - symbol: Cr # 10 coordinates: [ 0.305336140000000, 0.305336140000001, 0.305336140000000 ] mass: 51.996100 - symbol: I # 11 coordinates: [ 0.424046910000000, 0.075953090000001, 0.250000000000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.250000000000000, 0.424046910000001, 0.075953090000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.075953090000000, 0.250000000000001, 0.424046910000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.575953090000000, 0.924046910000002, 0.750000000000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.750000000000000, 0.575953090000002, 0.924046910000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.924046910000000, 0.750000000000002, 0.575953090000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.950774830000000, 0.268912930000001, 0.109407370000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.109407370000000, 0.950774860000001, 0.268912900000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.268912900000000, 0.109407400000001, 0.950774830000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.231087090000000, 0.549225140000001, 0.390592630000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.390592630000000, 0.231087060000001, 0.549225170000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.549225170000000, 0.390592600000001, 0.231087090000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.049225170000000, 0.731087070000002, 0.890592630000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.890592630000000, 0.049225140000002, 0.731087100000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.731087100000000, 0.890592600000002, 0.049225170000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.768912910000000, 0.450774860000002, 0.609407370000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.609407370000000, 0.768912940000002, 0.450774830000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.450774830000000, 0.609407400000002, 0.768912910000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.073259017686183, 0.042296113613366, 0.049278450537916 ] # a* - [ -0.073259017686183, 0.042296113489423, 0.049278450537916 ] # b* - [ 0.000000000000000, -0.084592227102790, 0.049278450537916 ] # c*unit_cell: lattice: - [ 13.650196680000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.825098350000000, 11.821417100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.292845839999998 ] # c points: - symbol: Cs # 1 coordinates: [ 0.322069690000000, 0.333333330000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.988736360000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.011263640000000, 0.677930310000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.677930310000000, 0.666666670000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.333333330000000, 0.011263640000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.988736360000000, 0.322069690000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.988736360000000, 0.666666670000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.333333330000000, 0.322069690000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 9 coordinates: [ 0.677930310000000, 0.011263640000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 10 coordinates: [ 0.344596970000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.344596970000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 12 coordinates: [ 0.655403030000000, 0.655403030000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 13 coordinates: [ 0.655403030000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.000000000000000, 0.655403030000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 15 coordinates: [ 0.344596970000000, 0.344596970000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 16 coordinates: [ 0.011263640000000, 0.333333330000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 17 coordinates: [ 0.666666670000000, 0.677930310000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 18 coordinates: [ 0.322069690000000, 0.988736360000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cr # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.805336140000000 ] mass: 51.996100 reduced_to: 19 - symbol: Cr # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.694663860000000 ] mass: 51.996100 reduced_to: 20 - symbol: Cr # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.194663860000000 ] mass: 51.996100 reduced_to: 21 - symbol: Cr # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.305336140000000 ] mass: 51.996100 reduced_to: 22 - symbol: Cr # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.138669470000000 ] mass: 51.996100 reduced_to: 19 - 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symbol: I # 60 coordinates: [ 0.825590210000000, 0.492547860000000, 0.723634960000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 61 coordinates: [ 0.158923550000000, 0.999708990000000, 0.890301620000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 62 coordinates: [ 0.000291010000000, 0.159214530000000, 0.890301620000000 ] mass: 126.904470 reduced_to: 44 - symbol: I # 63 coordinates: [ 0.840785470000000, 0.841076450000000, 0.890301620000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 64 coordinates: [ 0.825881190000000, 0.333624340000000, 0.943031710000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 65 coordinates: [ 0.666375660000000, 0.492256880000000, 0.943031710000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 66 coordinates: [ 0.507743120000000, 0.174118810000000, 0.943031710000000 ] mass: 126.904470 reduced_to: 48 - symbol: I # 67 coordinates: [ 0.507380240000000, 0.666666670000000, 0.916666670000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 68 coordinates: [ 0.333333330000000, 0.840713570000000, 0.916666670000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 69 coordinates: [ 0.159286430000000, 0.492619760000000, 0.916666670000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 70 coordinates: [ 0.159286430000000, 0.666666670000000, 0.416666670000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 71 coordinates: [ 0.333333330000000, 0.492619760000000, 0.416666670000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 72 coordinates: [ 0.507380240000000, 0.840713570000000, 0.416666670000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 73 coordinates: [ 0.841076450000000, 0.000291010000000, 0.109698380000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 74 coordinates: [ 0.999708990000000, 0.840785470000000, 0.109698380000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 75 coordinates: [ 0.159214530000000, 0.158923550000000, 0.109698380000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 76 coordinates: [ 0.174118810000000, 0.666375660000000, 0.056968290000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 77 coordinates: [ 0.333624340000000, 0.507743120000000, 0.056968290000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 78 coordinates: [ 0.492256880000000, 0.825881190000000, 0.056968290000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 79 coordinates: [ 0.825590210000000, 0.333042330000000, 0.223634960000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 80 coordinates: [ 0.666957670000000, 0.492547860000000, 0.223634960000000 ] mass: 126.904470 reduced_to: 44 - symbol: I # 81 coordinates: [ 0.507452140000000, 0.174409790000000, 0.223634960000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 82 coordinates: [ 0.492547860000000, 0.666957670000000, 0.276365040000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 83 coordinates: [ 0.333042330000000, 0.825590210000000, 0.276365040000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 84 coordinates: [ 0.174409790000000, 0.507452140000000, 0.276365040000000 ] mass: 126.904470 reduced_to: 48supercell: lattice: - [ 13.650196680000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.825098350000000, 11.821417100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.292845839999998 ] # c points: - symbol: Cs # 1 coordinates: [ 0.322069690000000, 0.333333330000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.988736360000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.011263640000000, 0.677930310000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.677930310000000, 0.666666670000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.333333330000000, 0.011263640000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.988736360000000, 0.322069690000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.988736360000000, 0.666666670000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.333333330000000, 0.322069690000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 9 coordinates: [ 0.677930310000000, 0.011263640000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 10 coordinates: [ 0.344596970000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.344596970000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 12 coordinates: [ 0.655403030000000, 0.655403030000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 13 coordinates: [ 0.655403030000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.000000000000000, 0.655403030000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 15 coordinates: [ 0.344596970000000, 0.344596970000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 16 coordinates: [ 0.011263640000000, 0.333333330000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 17 coordinates: [ 0.666666670000000, 0.677930310000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 18 coordinates: [ 0.322069690000000, 0.988736360000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cr # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.805336140000000 ] mass: 51.996100 reduced_to: 19 - symbol: Cr # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.694663860000000 ] mass: 51.996100 reduced_to: 20 - symbol: Cr # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.194663860000000 ] mass: 51.996100 reduced_to: 21 - symbol: Cr # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.305336140000000 ] mass: 51.996100 reduced_to: 22 - symbol: Cr # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.138669470000000 ] mass: 51.996100 reduced_to: 19 - symbol: Cr # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.027997200000000 ] mass: 51.996100 reduced_to: 20 - symbol: Cr # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.527997200000000 ] mass: 51.996100 reduced_to: 21 - symbol: Cr # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.638669470000000 ] mass: 51.996100 reduced_to: 22 - symbol: Cr # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.472002800000000 ] mass: 51.996100 reduced_to: 19 - symbol: Cr # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.361330530000000 ] mass: 51.996100 reduced_to: 20 - symbol: Cr # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.861330530000000 ] mass: 51.996100 reduced_to: 21 - symbol: Cr # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.972002800000000 ] mass: 51.996100 reduced_to: 22 - symbol: I # 31 coordinates: [ 0.174046910000000, 0.000000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.000000000000000, 0.174046910000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.825953090000000, 0.825953090000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.825953090000000, 0.000000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.000000000000000, 0.825953090000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.174046910000000, 0.174046910000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.507743120000000, 0.333624340000000, 0.443031710000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.666375660000000, 0.174118810000000, 0.443031710000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.825881190000000, 0.492256880000000, 0.443031710000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.840785470000000, 0.999708990000000, 0.390301620000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.000291010000000, 0.841076450000000, 0.390301620000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.158923550000000, 0.159214530000000, 0.390301620000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 43 coordinates: [ 0.492256880000000, 0.666375660000000, 0.556968290000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.333624340000000, 0.825881190000000, 0.556968290000000 ] mass: 126.904470 reduced_to: 44 - 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