# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/794e7459-e44c-4469-9d4b-cbb2a47e230d/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 Na2PdC2 / P-3m1 (164) / materials id 4823](https://mdr.nims.go.jp/datasets/0684654a-be78-413e-ad8e-99731d092c78) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.450975170000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.225487590000000, 3.854657570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.223054320000000 ] # c points: - symbol: C # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.378567970000000 ] mass: 12.010700 - symbol: C # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.621432030000000 ] mass: 12.010700 - symbol: Na # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.280315770000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.719684230000000 ] mass: 22.989769 - symbol: Pd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ 0.224669867120378, 0.129713208512929, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.259426416443005, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.191458855055522 ] # c*unit_cell: lattice: - [ 4.450975170000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.225487590000000, 3.854657570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.223054320000000 ] # c points: - symbol: C # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.378567970000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.621432030000000 ] mass: 12.010700 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.280315770000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.719684230000000 ] mass: 22.989769 reduced_to: 4 - symbol: Pd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 5supercell: lattice: - [ 13.352925510000002, 0.000000000000000, 0.000000000000000 ] # a - [ -6.676462770000001, 11.563972710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.669162960000001 ] # c points: - symbol: C # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.126189323333333 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.126189323333333 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.126189323333333 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.126189323333333 ] mass: 12.010700 reduced_to: 1 - symbol: C # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.126189323333333 ] mass: 12.010700 reduced_to: 1 - symbol: C # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.126189323333333 ] mass: 12.010700 reduced_to: 1 - symbol: C # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.126189323333333 ] mass: 12.010700 reduced_to: 1 - symbol: C # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.126189323333333 ] mass: 12.010700 reduced_to: 1 - symbol: C # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.126189323333333 ] mass: 12.010700 reduced_to: 1 - symbol: C # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.459522656666667 ] mass: 12.010700 reduced_to: 1 - symbol: C # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.459522656666667 ] mass: 12.010700 reduced_to: 1 - symbol: C # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.459522656666667 ] mass: 12.010700 reduced_to: 1 - symbol: C # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.459522656666667 ] mass: 12.010700 reduced_to: 1 - symbol: C # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.459522656666667 ] mass: 12.010700 reduced_to: 1 - symbol: C # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.459522656666667 ] mass: 12.010700 reduced_to: 1 - symbol: C # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.459522656666667 ] mass: 12.010700 reduced_to: 1 - symbol: C # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.459522656666667 ] mass: 12.010700 reduced_to: 1 - symbol: C # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.459522656666667 ] mass: 12.010700 reduced_to: 1 - symbol: C # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.792855990000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.792855990000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.792855990000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.792855990000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.792855990000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.792855990000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.792855990000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.792855990000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.792855990000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.207144010000000 ] mass: 12.010700 reduced_to: 28 - symbol: C # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.207144010000000 ] mass: 12.010700 reduced_to: 28 - 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symbol: C # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.540477343333333 ] mass: 12.010700 reduced_to: 28 - symbol: C # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.540477343333333 ] mass: 12.010700 reduced_to: 28 - symbol: C # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.540477343333333 ] mass: 12.010700 reduced_to: 28 - symbol: C # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.540477343333333 ] mass: 12.010700 reduced_to: 28 - symbol: C # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.540477343333333 ] mass: 12.010700 reduced_to: 28 - symbol: C # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.540477343333333 ] mass: 12.010700 reduced_to: 28 - symbol: C # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.540477343333333 ] mass: 12.010700 reduced_to: 28 - symbol: C # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.873810676666667 ] mass: 12.010700 reduced_to: 28 - symbol: C # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.873810676666667 ] mass: 12.010700 reduced_to: 28 - 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symbol: Na # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.093438590000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.093438590000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.093438590000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.093438590000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.093438590000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.093438590000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.093438590000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.426771923333333 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.426771923333333 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.426771923333333 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.426771923333333 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.426771923333333 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.426771923333333 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.426771923333333 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.426771923333333 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.426771923333333 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.760105256666667 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.760105256666667 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.760105256666667 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.760105256666667 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.760105256666667 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.760105256666667 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.760105256666667 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.760105256666667 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.760105256666667 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.239894743333333 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.239894743333333 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.239894743333333 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.239894743333333 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.239894743333333 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.239894743333333 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.239894743333333 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.239894743333333 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.239894743333333 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.573228076666667 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.573228076666667 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.573228076666667 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.573228076666667 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.573228076666667 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.573228076666667 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.573228076666667 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.573228076666667 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.573228076666667 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.906561410000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.906561410000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.906561410000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.906561410000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.906561410000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.906561410000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.906561410000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.906561410000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.906561410000000 ] mass: 22.989769 reduced_to: 82 - symbol: Pd # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 106.420000 reduced_to: 109born_effective_charge:- # 1 (C) - [ -0.846241990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.846241990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.689693360000000 ]- # 2 (C) - [ -0.846241990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.846241990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.689693360000000 ]- # 3 (Na) - [ 1.143906930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.143906930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.111216160000000 ]- # 4 (Na) - [ 1.143906930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.143906930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.111216160000000 ]- # 5 (Pd) - [ -0.595329870000000, 0.000000000000000, 0.000000000000000 ] - 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