# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/885fd341-40b6-4f6d-810e-ea8db6998ca9/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 CdI2 / P3m1 (156) / materials id 570472](https://mdr.nims.go.jp/datasets/72d4bd11-9ffc-46d6-b6a7-9c0325821225) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.222081260000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.111040630000000, 3.656429630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 34.244986009999998 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.449999580000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.649967500000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.050009800000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.850000710000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249987400000000 ] mass: 112.411000 - symbol: I # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.200212870000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.299783640000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.800233220000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.699759600000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.099805520000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.600189090000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000237290000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.899790450000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.400227730000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499795640000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236850012687818, 0.136745418508164, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273490837016327, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.029201355191326 ] # c*unit_cell: lattice: - [ 4.222081260000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.111040630000000, 3.656429630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 34.244986009999998 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.449999580000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.649967500000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.050009800000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.850000710000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249987400000000 ] mass: 112.411000 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.200212870000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.299783640000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.800233220000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.699759600000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.099805520000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.600189090000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000237290000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.899790450000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.400227730000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499795640000000 ] mass: 126.904470 reduced_to: 15supercell: lattice: - [ 12.666243780000002, 0.000000000000000, 0.000000000000000 ] # a - [ -6.333121890000001, 10.969288890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 34.244986009999998 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.449999580000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.449999580000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.449999580000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.449999580000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.449999580000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.449999580000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.449999580000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.449999580000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.449999580000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.649967500000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.649967500000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.649967500000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.649967500000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.649967500000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.649967500000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.649967500000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.649967500000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.649967500000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.050009800000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.050009800000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.050009800000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.050009800000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.050009800000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.050009800000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.050009800000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.050009800000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.050009800000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.850000710000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.850000710000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.850000710000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.850000710000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.850000710000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.850000710000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.850000710000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.850000710000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.850000710000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.249987400000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.249987400000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.249987400000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.249987400000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.249987400000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.249987400000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.249987400000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.249987400000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.249987400000000 ] mass: 112.411000 reduced_to: 37 - symbol: I # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.200212870000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.200212870000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.200212870000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.200212870000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.200212870000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.200212870000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.200212870000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.200212870000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.200212870000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.299783640000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.299783640000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.299783640000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.299783640000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.299783640000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.299783640000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.299783640000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.299783640000000 ] mass: 126.904470 reduced_to: 55 - 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symbol: I # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.600189090000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.000237290000000 ] mass: 126.904470 reduced_to: 100 - symbol: I # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.000237290000000 ] mass: 126.904470 reduced_to: 100 - symbol: I # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.000237290000000 ] mass: 126.904470 reduced_to: 100 - symbol: I # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.000237290000000 ] mass: 126.904470 reduced_to: 100 - symbol: I # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.000237290000000 ] mass: 126.904470 reduced_to: 100 - symbol: I # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.000237290000000 ] mass: 126.904470 reduced_to: 100 - symbol: I # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.000237290000000 ] mass: 126.904470 reduced_to: 100 - symbol: I # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.000237290000000 ] mass: 126.904470 reduced_to: 100 - symbol: I # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.000237290000000 ] mass: 126.904470 reduced_to: 100 - symbol: I # 109 coordinates: [ 0.222222223333333, 0.111111110000000, 0.899790450000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 110 coordinates: [ 0.555555556666667, 0.111111110000000, 0.899790450000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 111 coordinates: [ 0.888888890000000, 0.111111110000000, 0.899790450000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 112 coordinates: [ 0.222222223333333, 0.444444443333333, 0.899790450000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 113 coordinates: [ 0.555555556666667, 0.444444443333333, 0.899790450000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 114 coordinates: [ 0.888888890000000, 0.444444443333333, 0.899790450000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 115 coordinates: [ 0.222222223333333, 0.777777776666667, 0.899790450000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 116 coordinates: [ 0.555555556666667, 0.777777776666667, 0.899790450000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 117 coordinates: [ 0.888888890000000, 0.777777776666667, 0.899790450000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 118 coordinates: [ 0.111111110000000, 0.222222223333333, 0.400227730000000 ] mass: 126.904470 reduced_to: 118 - symbol: I # 119 coordinates: [ 0.444444443333333, 0.222222223333333, 0.400227730000000 ] mass: 126.904470 reduced_to: 118 - symbol: I # 120 coordinates: [ 0.777777776666667, 0.222222223333333, 0.400227730000000 ] mass: 126.904470 reduced_to: 118 - symbol: I # 121 coordinates: [ 0.111111110000000, 0.555555556666667, 0.400227730000000 ] mass: 126.904470 reduced_to: 118 - symbol: I # 122 coordinates: [ 0.444444443333333, 0.555555556666667, 0.400227730000000 ] mass: 126.904470 reduced_to: 118 - symbol: I # 123 coordinates: [ 0.777777776666667, 0.555555556666667, 0.400227730000000 ] mass: 126.904470 reduced_to: 118 - symbol: I # 124 coordinates: [ 0.111111110000000, 0.888888890000000, 0.400227730000000 ] mass: 126.904470 reduced_to: 118 - symbol: I # 125 coordinates: [ 0.444444443333333, 0.888888890000000, 0.400227730000000 ] mass: 126.904470 reduced_to: 118 - 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