# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2424b875-e3bb-4433-b667-4acb5cec27c3/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 CsAgCl2 / P4/nmm (129) / materials id 567558](https://mdr.nims.go.jp/datasets/0c3f7dcf-ba41-4b5f-8986-d503cc071b9f) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.955227890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.955227890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.704801110000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.705974200000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.294025800000000 ] mass: 132.905452 - symbol: Ag # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.897905910000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.102094090000000 ] mass: 107.868200 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.643231120000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.356768880000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.201807065628217, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.201807065628217, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.103041781965998 ] # c*unit_cell: lattice: - [ 4.955227890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.955227890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.704801110000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.705974200000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.294025800000000 ] mass: 132.905452 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.897905910000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.102094090000000 ] mass: 107.868200 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.643231120000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.356768880000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 8supercell: lattice: - [ 14.865683669999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.865683669999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.409602220000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.166666666666667, 0.000000000000000, 0.352987100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.352987100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.833333333333333, 0.000000000000000, 0.352987100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.166666666666667, 0.333333333333333, 0.352987100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.333333333333333, 0.352987100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.833333333333333, 0.333333333333333, 0.352987100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.166666666666667, 0.666666666666667, 0.352987100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.666666666666667, 0.352987100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.833333333333333, 0.666666666666667, 0.352987100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.166666666666667, 0.000000000000000, 0.852987100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.852987100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.833333333333333, 0.000000000000000, 0.852987100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.166666666666667, 0.333333333333333, 0.852987100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.333333333333333, 0.852987100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.833333333333333, 0.333333333333333, 0.852987100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.166666666666667, 0.666666666666667, 0.852987100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.500000000000000, 0.666666666666667, 0.852987100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.833333333333333, 0.666666666666667, 0.852987100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.166666666666667, 0.147012900000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.333333333333333, 0.166666666666667, 0.147012900000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 21 coordinates: [ 0.666666666666667, 0.166666666666667, 0.147012900000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.147012900000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 23 coordinates: [ 0.333333333333333, 0.500000000000000, 0.147012900000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 24 coordinates: [ 0.666666666666667, 0.500000000000000, 0.147012900000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 25 coordinates: [ 0.000000000000000, 0.833333333333333, 0.147012900000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 26 coordinates: [ 0.333333333333333, 0.833333333333333, 0.147012900000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 27 coordinates: [ 0.666666666666667, 0.833333333333333, 0.147012900000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 28 coordinates: [ 0.000000000000000, 0.166666666666667, 0.647012900000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 29 coordinates: [ 0.333333333333333, 0.166666666666667, 0.647012900000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 30 coordinates: [ 0.666666666666667, 0.166666666666667, 0.647012900000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.647012900000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 32 coordinates: [ 0.333333333333333, 0.500000000000000, 0.647012900000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 33 coordinates: [ 0.666666666666667, 0.500000000000000, 0.647012900000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 34 coordinates: [ 0.000000000000000, 0.833333333333333, 0.647012900000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 35 coordinates: [ 0.333333333333333, 0.833333333333333, 0.647012900000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 36 coordinates: [ 0.666666666666667, 0.833333333333333, 0.647012900000000 ] mass: 132.905452 reduced_to: 19 - symbol: Ag # 37 coordinates: [ 0.000000000000000, 0.166666666666667, 0.448952955000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 38 coordinates: [ 0.333333333333333, 0.166666666666667, 0.448952955000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 39 coordinates: [ 0.666666666666667, 0.166666666666667, 0.448952955000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.448952955000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 41 coordinates: [ 0.333333333333333, 0.500000000000000, 0.448952955000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 42 coordinates: [ 0.666666666666667, 0.500000000000000, 0.448952955000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 43 coordinates: [ 0.000000000000000, 0.833333333333333, 0.448952955000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 44 coordinates: [ 0.333333333333333, 0.833333333333333, 0.448952955000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 45 coordinates: [ 0.666666666666667, 0.833333333333333, 0.448952955000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.948952955000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 47 coordinates: [ 0.333333333333333, 0.166666666666667, 0.948952955000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 48 coordinates: [ 0.666666666666667, 0.166666666666667, 0.948952955000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.948952955000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.948952955000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.948952955000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 52 coordinates: [ 0.000000000000000, 0.833333333333333, 0.948952955000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 53 coordinates: [ 0.333333333333333, 0.833333333333333, 0.948952955000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 54 coordinates: [ 0.666666666666667, 0.833333333333333, 0.948952955000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 55 coordinates: [ 0.166666666666667, 0.000000000000000, 0.051047045000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.051047045000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 57 coordinates: [ 0.833333333333333, 0.000000000000000, 0.051047045000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 58 coordinates: [ 0.166666666666667, 0.333333333333333, 0.051047045000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 59 coordinates: [ 0.500000000000000, 0.333333333333333, 0.051047045000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 60 coordinates: [ 0.833333333333333, 0.333333333333333, 0.051047045000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 61 coordinates: [ 0.166666666666667, 0.666666666666667, 0.051047045000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 62 coordinates: [ 0.500000000000000, 0.666666666666667, 0.051047045000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 63 coordinates: [ 0.833333333333333, 0.666666666666667, 0.051047045000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 64 coordinates: [ 0.166666666666667, 0.000000000000000, 0.551047045000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 65 coordinates: [ 0.500000000000000, 0.000000000000000, 0.551047045000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 66 coordinates: [ 0.833333333333333, 0.000000000000000, 0.551047045000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 67 coordinates: [ 0.166666666666667, 0.333333333333333, 0.551047045000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 68 coordinates: [ 0.500000000000000, 0.333333333333333, 0.551047045000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 69 coordinates: [ 0.833333333333333, 0.333333333333333, 0.551047045000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 70 coordinates: [ 0.166666666666667, 0.666666666666667, 0.551047045000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 71 coordinates: [ 0.500000000000000, 0.666666666666667, 0.551047045000000 ] mass: 107.868200 reduced_to: 55 - symbol: Ag # 72 coordinates: [ 0.833333333333333, 0.666666666666667, 0.551047045000000 ] mass: 107.868200 reduced_to: 55 - symbol: Cl # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.321615560000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.321615560000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.321615560000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.321615560000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.321615560000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.321615560000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.321615560000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.321615560000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.321615560000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.821615560000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 83 coordinates: [ 0.333333333333333, 0.166666666666667, 0.821615560000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 84 coordinates: [ 0.666666666666667, 0.166666666666667, 0.821615560000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.821615560000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 86 coordinates: [ 0.333333333333333, 0.500000000000000, 0.821615560000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 87 coordinates: [ 0.666666666666667, 0.500000000000000, 0.821615560000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 88 coordinates: [ 0.000000000000000, 0.833333333333333, 0.821615560000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 89 coordinates: [ 0.333333333333333, 0.833333333333333, 0.821615560000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.821615560000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 91 coordinates: [ 0.166666666666667, 0.000000000000000, 0.178384440000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 92 coordinates: [ 0.500000000000000, 0.000000000000000, 0.178384440000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 93 coordinates: [ 0.833333333333333, 0.000000000000000, 0.178384440000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 94 coordinates: [ 0.166666666666667, 0.333333333333333, 0.178384440000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 95 coordinates: [ 0.500000000000000, 0.333333333333333, 0.178384440000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 96 coordinates: [ 0.833333333333333, 0.333333333333333, 0.178384440000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 97 coordinates: [ 0.166666666666667, 0.666666666666667, 0.178384440000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 98 coordinates: [ 0.500000000000000, 0.666666666666667, 0.178384440000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.178384440000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.678384440000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.678384440000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.678384440000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.678384440000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.678384440000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.678384440000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.678384440000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.678384440000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.678384440000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 109 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 110 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 111 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 115 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 116 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 117 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 136 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 137 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 138 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 139 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 140 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 141 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 142 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 143 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 35.453000 reduced_to: 127 - symbol: Cl # 144 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 35.453000 reduced_to: 127born_effective_charge:- # 1 (Cs) - [ 1.314834230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.314834230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.412066520000000 ]- # 2 (Cs) - [ 1.314834230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.314834230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.412066520000000 ]- # 3 (Ag) - [ 1.247456570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.247456570000000, 0.000000000000000 ] - 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