# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/beab9b6c-42ab-49d3-a2e2-d62b4f7836ce/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 CsCdCl3 / P6_3/mmc (194) / materials id 619015](https://mdr.nims.go.jp/datasets/66567f99-42bb-4f05-8ec3-4e97aabea00b) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.363001200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.681500600000000, 6.376546080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.401759530000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.915054390000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.084945610000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.415054390000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.584945610000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.661347970000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.338652030000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.838652030000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.161347970000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cl # 13 coordinates: [ 0.834208150000000, 0.668416310000000, 0.918135000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.834208150000000, 0.165791850000000, 0.918135000000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.834208150000000, 0.668416310000000, 0.581865000000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.165791850000000, 0.834208150000000, 0.418135000000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.834208150000000, 0.165791850000000, 0.581865000000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.990542650000000, 0.495271330000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.331583690000000, 0.165791850000000, 0.918135000000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.504728670000000, 0.009457350000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.331583690000000, 0.165791850000000, 0.581865000000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.668416310000000, 0.834208150000000, 0.081865000000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.165791850000000, 0.331583690000000, 0.081865000000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.165791850000000, 0.331583690000000, 0.418135000000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.668416310000000, 0.834208150000000, 0.418135000000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.504728670000000, 0.495271330000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.165791850000000, 0.834208150000000, 0.081865000000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.495271330000000, 0.504728670000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 29 coordinates: [ 0.495271330000000, 0.990542650000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 30 coordinates: [ 0.009457350000000, 0.504728670000000, 0.250000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.135814184031370, 0.078412355799991, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.156824711599983, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.054342629484410 ] # c*unit_cell: lattice: - [ 7.363001200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.681500600000000, 6.376546080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.401759530000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.915054390000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.084945610000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.415054390000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.584945610000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.661347970000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.338652030000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.838652030000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.161347970000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.834208150000000, 0.668416310000000, 0.918135000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.834208150000000, 0.165791850000000, 0.918135000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.834208150000000, 0.668416310000000, 0.581865000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.165791850000000, 0.834208150000000, 0.418135000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.834208150000000, 0.165791850000000, 0.581865000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.990542650000000, 0.495271330000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.331583690000000, 0.165791850000000, 0.918135000000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.504728670000000, 0.009457350000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.331583690000000, 0.165791850000000, 0.581865000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.668416310000000, 0.834208150000000, 0.081865000000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.165791850000000, 0.331583690000000, 0.081865000000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.165791850000000, 0.331583690000000, 0.418135000000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.668416310000000, 0.834208150000000, 0.418135000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.504728670000000, 0.495271330000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.165791850000000, 0.834208150000000, 0.081865000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.495271330000000, 0.504728670000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.495271330000000, 0.990542650000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.009457350000000, 0.504728670000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 30supercell: lattice: - [ 14.726002400000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.363001200000000, 12.753092160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.401759530000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.915054390000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.915054390000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.915054390000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.915054390000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.084945610000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.084945610000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.084945610000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.084945610000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.415054390000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.415054390000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.415054390000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.415054390000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.584945610000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.584945610000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.584945610000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.584945610000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cd # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.661347970000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.661347970000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.661347970000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.661347970000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.338652030000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.338652030000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.338652030000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.338652030000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.838652030000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.838652030000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.838652030000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.838652030000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.161347970000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.161347970000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.161347970000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.161347970000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.417104075000000, 0.334208155000000, 0.918135000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.917104075000000, 0.334208155000000, 0.918135000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.417104075000000, 0.834208155000000, 0.918135000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.917104075000000, 0.834208155000000, 0.918135000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.417104075000000, 0.082895925000000, 0.918135000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.917104075000000, 0.082895925000000, 0.918135000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.417104075000000, 0.582895925000000, 0.918135000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.917104075000000, 0.582895925000000, 0.918135000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.417104075000000, 0.334208155000000, 0.581865000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.917104075000000, 0.334208155000000, 0.581865000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.417104075000000, 0.834208155000000, 0.581865000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.917104075000000, 0.834208155000000, 0.581865000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.082895925000000, 0.417104075000000, 0.418135000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.582895925000000, 0.417104075000000, 0.418135000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.082895925000000, 0.917104075000000, 0.418135000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.582895925000000, 0.917104075000000, 0.418135000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.417104075000000, 0.082895925000000, 0.581865000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.917104075000000, 0.082895925000000, 0.581865000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.417104075000000, 0.582895925000000, 0.581865000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.917104075000000, 0.582895925000000, 0.581865000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.495271325000000, 0.247635665000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.995271325000000, 0.247635665000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.495271325000000, 0.747635665000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.995271325000000, 0.747635665000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.165791845000000, 0.082895925000000, 0.918135000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.665791845000000, 0.082895925000000, 0.918135000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.165791845000000, 0.582895925000000, 0.918135000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.665791845000000, 0.582895925000000, 0.918135000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.252364335000000, 0.004728675000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.752364335000000, 0.004728675000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.252364335000000, 0.504728675000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.752364335000000, 0.504728675000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.165791845000000, 0.082895925000000, 0.581865000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.665791845000000, 0.082895925000000, 0.581865000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.165791845000000, 0.582895925000000, 0.581865000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.665791845000000, 0.582895925000000, 0.581865000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.334208155000000, 0.417104075000000, 0.081865000000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.834208155000000, 0.417104075000000, 0.081865000000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.334208155000000, 0.917104075000000, 0.081865000000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.834208155000000, 0.917104075000000, 0.081865000000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.082895925000000, 0.165791845000000, 0.081865000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.582895925000000, 0.165791845000000, 0.081865000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.082895925000000, 0.665791845000000, 0.081865000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.582895925000000, 0.665791845000000, 0.081865000000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.082895925000000, 0.165791845000000, 0.418135000000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.582895925000000, 0.165791845000000, 0.418135000000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.082895925000000, 0.665791845000000, 0.418135000000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.582895925000000, 0.665791845000000, 0.418135000000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 97 coordinates: [ 0.334208155000000, 0.417104075000000, 0.418135000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.834208155000000, 0.417104075000000, 0.418135000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.334208155000000, 0.917104075000000, 0.418135000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.834208155000000, 0.917104075000000, 0.418135000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.252364335000000, 0.247635665000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 102 coordinates: [ 0.752364335000000, 0.247635665000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 103 coordinates: [ 0.252364335000000, 0.747635665000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 104 coordinates: [ 0.752364335000000, 0.747635665000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 105 coordinates: [ 0.082895925000000, 0.417104075000000, 0.081865000000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 106 coordinates: [ 0.582895925000000, 0.417104075000000, 0.081865000000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 107 coordinates: [ 0.082895925000000, 0.917104075000000, 0.081865000000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 108 coordinates: [ 0.582895925000000, 0.917104075000000, 0.081865000000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 109 coordinates: [ 0.247635665000000, 0.252364335000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 110 coordinates: [ 0.747635665000000, 0.252364335000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 111 coordinates: [ 0.247635665000000, 0.752364335000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 112 coordinates: [ 0.747635665000000, 0.752364335000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 113 coordinates: [ 0.247635665000000, 0.495271325000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 114 coordinates: [ 0.747635665000000, 0.495271325000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 115 coordinates: [ 0.247635665000000, 0.995271325000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 116 coordinates: [ 0.747635665000000, 0.995271325000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 113 - 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