# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0ee290c7-1a0a-40d0-80de-fa39f94c3145/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 Cs2PtC2 / P-3m1 (164) / materials id 505825](https://mdr.nims.go.jp/datasets/1d675765-caae-431c-a996-4ecff26017ed) ## 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: - [ 5.583056850000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.791528420000000, 4.835069060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.215801409999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.269834210000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.730165790000000 ] mass: 132.905452 - symbol: Pt # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: C # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.377992660000000 ] mass: 12.010700 - symbol: C # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.622007340000000 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ 0.179113347197960, 0.103411139096415, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.206822278563277, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.191725091005718 ] # c*unit_cell: lattice: - [ 5.583056850000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.791528420000000, 4.835069060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.215801410000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.269834210000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.730165790000000 ] mass: 132.905452 reduced_to: 2 - symbol: Pt # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.377992660000000 ] mass: 12.010700 reduced_to: 4 - symbol: C # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.622007340000000 ] mass: 12.010700 reduced_to: 5supercell: lattice: - [ 16.749170550000002, 0.000000000000000, 0.000000000000000 ] # a - [ -8.374585260000000, 14.505207180000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.647404229999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.089944736666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.089944736666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.089944736666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.089944736666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.089944736666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.089944736666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.089944736666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.089944736666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.089944736666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.423278070000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.423278070000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.423278070000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.423278070000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.423278070000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.423278070000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.423278070000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.423278070000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.423278070000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.756611403333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.756611403333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.756611403333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.756611403333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.756611403333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.756611403333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.756611403333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.756611403333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.756611403333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.243388596666667 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.243388596666667 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.243388596666667 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.243388596666667 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.243388596666667 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.243388596666667 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.243388596666667 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.243388596666667 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.243388596666667 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.576721930000000 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.576721930000000 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.576721930000000 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.576721930000000 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.576721930000000 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.576721930000000 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.576721930000000 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.576721930000000 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.576721930000000 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.910055263333333 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.910055263333333 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.910055263333333 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.910055263333333 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.910055263333333 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.910055263333333 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.910055263333333 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.910055263333333 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.910055263333333 ] mass: 132.905452 reduced_to: 28 - symbol: Pt # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 195.084000 reduced_to: 55 - symbol: C # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125997553333333 ] mass: 12.010700 reduced_to: 82 - symbol: C # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.125997553333333 ] mass: 12.010700 reduced_to: 82 - symbol: C # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.125997553333333 ] mass: 12.010700 reduced_to: 82 - symbol: C # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.125997553333333 ] mass: 12.010700 reduced_to: 82 - symbol: C # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.125997553333333 ] mass: 12.010700 reduced_to: 82 - symbol: C # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.125997553333333 ] mass: 12.010700 reduced_to: 82 - symbol: C # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.125997553333333 ] mass: 12.010700 reduced_to: 82 - symbol: C # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.125997553333333 ] mass: 12.010700 reduced_to: 82 - symbol: C # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.125997553333333 ] mass: 12.010700 reduced_to: 82 - symbol: C # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.459330886666667 ] mass: 12.010700 reduced_to: 82 - symbol: C # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.459330886666667 ] mass: 12.010700 reduced_to: 82 - symbol: C # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.459330886666667 ] mass: 12.010700 reduced_to: 82 - symbol: C # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.459330886666667 ] mass: 12.010700 reduced_to: 82 - symbol: C # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.459330886666667 ] mass: 12.010700 reduced_to: 82 - symbol: C # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.459330886666667 ] mass: 12.010700 reduced_to: 82 - symbol: C # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.459330886666667 ] mass: 12.010700 reduced_to: 82 - symbol: C # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.459330886666667 ] mass: 12.010700 reduced_to: 82 - symbol: C # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.459330886666667 ] mass: 12.010700 reduced_to: 82 - symbol: C # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.792664220000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.792664220000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.792664220000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.792664220000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.792664220000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.792664220000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.792664220000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.792664220000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.792664220000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.207335780000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.207335780000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.207335780000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.207335780000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.207335780000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.207335780000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.207335780000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.207335780000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.207335780000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.540669113333333 ] mass: 12.010700 reduced_to: 109 - symbol: C # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.540669113333333 ] mass: 12.010700 reduced_to: 109 - symbol: C # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.540669113333333 ] mass: 12.010700 reduced_to: 109 - symbol: C # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.540669113333333 ] mass: 12.010700 reduced_to: 109 - symbol: C # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.540669113333333 ] mass: 12.010700 reduced_to: 109 - symbol: C # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.540669113333333 ] mass: 12.010700 reduced_to: 109 - symbol: C # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.540669113333333 ] mass: 12.010700 reduced_to: 109 - symbol: C # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.540669113333333 ] mass: 12.010700 reduced_to: 109 - symbol: C # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.540669113333333 ] mass: 12.010700 reduced_to: 109 - symbol: C # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.874002446666667 ] mass: 12.010700 reduced_to: 109 - symbol: C # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.874002446666667 ] mass: 12.010700 reduced_to: 109 - symbol: C # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.874002446666667 ] mass: 12.010700 reduced_to: 109 - symbol: C # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.874002446666667 ] mass: 12.010700 reduced_to: 109 - symbol: C # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.874002446666667 ] mass: 12.010700 reduced_to: 109 - symbol: C # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.874002446666667 ] mass: 12.010700 reduced_to: 109 - symbol: C # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.874002446666667 ] mass: 12.010700 reduced_to: 109 - symbol: C # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.874002446666667 ] mass: 12.010700 reduced_to: 109 - symbol: C # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.874002446666667 ] mass: 12.010700 reduced_to: 109born_effective_charge:- # 1 (Cs) - [ 1.400717220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.400717220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.317445500000000 ]- # 2 (Cs) - [ 1.400717220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.400717220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.317445500000000 ]- # 3 (Pt) - [ -1.350840480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.350840480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.746353280000000 ]- # 4 (C) - [ -0.725296980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.725296980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.055731140000000 ]- # 5 (C) - [ -0.725296980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.725296980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.055731140000000 ]dielectric_constant: - [ 4.076626440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.076626440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 22.401634040000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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