# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/154f271c-7a9b-4639-a264-36a6693a86e3/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 Cs2DyCl5 / Pnma (62) / materials id 540695](https://mdr.nims.go.jp/datasets/168bfb45-cbfc-435a-87a5-b4977e452df4) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.434034730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.381474990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.112168799999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.970228470000000, 0.250000000000000, 0.209129550000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.029771530000000, 0.750000000000000, 0.790870450000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.470228470000000, 0.250000000000000, 0.290870450000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.529771530000000, 0.750000000000000, 0.709129550000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.830967660000000, 0.750000000000000, 0.415428510000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.169032340000000, 0.250000000000000, 0.584571490000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.330967660000000, 0.750000000000000, 0.084571490000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.669032340000000, 0.250000000000000, 0.915428510000000 ] mass: 132.905452 - symbol: Dy # 9 coordinates: [ 0.817452220000000, 0.750000000000000, 0.065327510000000 ] mass: 162.500000 - symbol: Dy # 10 coordinates: [ 0.182547780000000, 0.250000000000000, 0.934672490000000 ] mass: 162.500000 - symbol: Dy # 11 coordinates: [ 0.317452220000000, 0.750000000000000, 0.434672490000000 ] mass: 162.500000 - symbol: Dy # 12 coordinates: [ 0.682547780000000, 0.250000000000000, 0.565327510000000 ] mass: 162.500000 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.659154640000000, 0.492231430000000, 0.117867750000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.340845360000000, 0.992231430000000, 0.882132250000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.159154640000000, 0.007768570000000, 0.382132250000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.840845360000000, 0.507768570000000, 0.617867750000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.340845360000000, 0.507768570000000, 0.882132250000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.659154640000000, 0.007768570000000, 0.117867750000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.840845360000000, 0.992231430000000, 0.617867750000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.159154640000000, 0.492231430000000, 0.382132250000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.788588820000000, 0.250000000000000, 0.405388160000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.211411180000000, 0.750000000000000, 0.594611840000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.288588820000000, 0.250000000000000, 0.094611840000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.711411180000000, 0.750000000000000, 0.905388160000000 ] mass: 35.453000 - symbol: Cl # 29 coordinates: [ 0.979897450000000, 0.750000000000000, 0.202270810000000 ] mass: 35.453000 - symbol: Cl # 30 coordinates: [ 0.020102550000000, 0.250000000000000, 0.797729190000000 ] mass: 35.453000 - symbol: Cl # 31 coordinates: [ 0.479897450000000, 0.750000000000000, 0.297729190000000 ] mass: 35.453000 - symbol: Cl # 32 coordinates: [ 0.520102550000000, 0.250000000000000, 0.702270810000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.105999185779974, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.135474278698328, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.066171838948755 ] # c*unit_cell: lattice: - [ 9.434034730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.381474990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.112168799999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.970228470000000, 0.250000000000000, 0.209129550000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.029771530000000, 0.750000000000000, 0.790870450000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.470228470000000, 0.250000000000000, 0.290870450000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.529771530000000, 0.750000000000000, 0.709129550000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.830967660000000, 0.750000000000000, 0.415428510000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.169032340000000, 0.250000000000000, 0.584571490000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.330967660000000, 0.750000000000000, 0.084571490000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.669032340000000, 0.250000000000000, 0.915428510000000 ] mass: 132.905452 reduced_to: 8 - symbol: Dy # 9 coordinates: [ 0.817452220000000, 0.750000000000000, 0.065327510000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 10 coordinates: [ 0.182547780000000, 0.250000000000000, 0.934672490000000 ] mass: 162.500000 reduced_to: 10 - symbol: Dy # 11 coordinates: [ 0.317452220000000, 0.750000000000000, 0.434672490000000 ] mass: 162.500000 reduced_to: 11 - symbol: Dy # 12 coordinates: [ 0.682547780000000, 0.250000000000000, 0.565327510000000 ] mass: 162.500000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.659154640000000, 0.492231430000000, 0.117867750000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.340845360000000, 0.992231430000000, 0.882132250000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.159154640000000, 0.007768570000000, 0.382132250000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.840845360000000, 0.507768570000000, 0.617867750000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.340845360000000, 0.507768570000000, 0.882132250000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.659154640000000, 0.007768570000000, 0.117867750000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.840845360000000, 0.992231430000000, 0.617867750000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.159154640000000, 0.492231430000000, 0.382132250000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.788588820000000, 0.250000000000000, 0.405388160000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.211411180000000, 0.750000000000000, 0.594611840000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.288588820000000, 0.250000000000000, 0.094611840000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.711411180000000, 0.750000000000000, 0.905388160000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.979897450000000, 0.750000000000000, 0.202270810000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.020102550000000, 0.250000000000000, 0.797729190000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.479897450000000, 0.750000000000000, 0.297729190000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.520102550000000, 0.250000000000000, 0.702270810000000 ] mass: 35.453000 reduced_to: 32supercell: lattice: - [ 18.868069460000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.762949980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.112168799999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.485114235000000, 0.125000000000000, 0.209129550000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.985114235000000, 0.125000000000000, 0.209129550000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.485114235000000, 0.625000000000000, 0.209129550000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.985114235000000, 0.625000000000000, 0.209129550000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.014885765000000, 0.375000000000000, 0.790870450000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.514885765000000, 0.375000000000000, 0.790870450000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.014885765000000, 0.875000000000000, 0.790870450000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.514885765000000, 0.875000000000000, 0.790870450000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.235114235000000, 0.125000000000000, 0.290870450000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.735114235000000, 0.125000000000000, 0.290870450000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.235114235000000, 0.625000000000000, 0.290870450000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.735114235000000, 0.625000000000000, 0.290870450000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.264885765000000, 0.375000000000000, 0.709129550000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.764885765000000, 0.375000000000000, 0.709129550000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.264885765000000, 0.875000000000000, 0.709129550000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.764885765000000, 0.875000000000000, 0.709129550000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.415483830000000, 0.375000000000000, 0.415428510000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.915483830000000, 0.375000000000000, 0.415428510000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.415483830000000, 0.875000000000000, 0.415428510000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.915483830000000, 0.875000000000000, 0.415428510000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.084516170000000, 0.125000000000000, 0.584571490000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.584516170000000, 0.125000000000000, 0.584571490000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.084516170000000, 0.625000000000000, 0.584571490000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.584516170000000, 0.625000000000000, 0.584571490000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.165483830000000, 0.375000000000000, 0.084571490000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.665483830000000, 0.375000000000000, 0.084571490000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.165483830000000, 0.875000000000000, 0.084571490000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.665483830000000, 0.875000000000000, 0.084571490000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.334516170000000, 0.125000000000000, 0.915428510000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.834516170000000, 0.125000000000000, 0.915428510000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 31 coordinates: [ 0.334516170000000, 0.625000000000000, 0.915428510000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.834516170000000, 0.625000000000000, 0.915428510000000 ] mass: 132.905452 reduced_to: 29 - symbol: Dy # 33 coordinates: [ 0.408726110000000, 0.375000000000000, 0.065327510000000 ] mass: 162.500000 reduced_to: 33 - symbol: Dy # 34 coordinates: [ 0.908726110000000, 0.375000000000000, 0.065327510000000 ] mass: 162.500000 reduced_to: 33 - symbol: Dy # 35 coordinates: [ 0.408726110000000, 0.875000000000000, 0.065327510000000 ] mass: 162.500000 reduced_to: 33 - symbol: Dy # 36 coordinates: [ 0.908726110000000, 0.875000000000000, 0.065327510000000 ] mass: 162.500000 reduced_to: 33 - symbol: Dy # 37 coordinates: [ 0.091273890000000, 0.125000000000000, 0.934672490000000 ] mass: 162.500000 reduced_to: 37 - symbol: Dy # 38 coordinates: [ 0.591273890000000, 0.125000000000000, 0.934672490000000 ] mass: 162.500000 reduced_to: 37 - symbol: Dy # 39 coordinates: [ 0.091273890000000, 0.625000000000000, 0.934672490000000 ] mass: 162.500000 reduced_to: 37 - symbol: Dy # 40 coordinates: [ 0.591273890000000, 0.625000000000000, 0.934672490000000 ] mass: 162.500000 reduced_to: 37 - symbol: Dy # 41 coordinates: [ 0.158726110000000, 0.375000000000000, 0.434672490000000 ] mass: 162.500000 reduced_to: 41 - symbol: Dy # 42 coordinates: [ 0.658726110000000, 0.375000000000000, 0.434672490000000 ] mass: 162.500000 reduced_to: 41 - symbol: Dy # 43 coordinates: [ 0.158726110000000, 0.875000000000000, 0.434672490000000 ] mass: 162.500000 reduced_to: 41 - symbol: Dy # 44 coordinates: [ 0.658726110000000, 0.875000000000000, 0.434672490000000 ] mass: 162.500000 reduced_to: 41 - symbol: Dy # 45 coordinates: [ 0.341273890000000, 0.125000000000000, 0.565327510000000 ] mass: 162.500000 reduced_to: 45 - symbol: Dy # 46 coordinates: [ 0.841273890000000, 0.125000000000000, 0.565327510000000 ] mass: 162.500000 reduced_to: 45 - symbol: Dy # 47 coordinates: [ 0.341273890000000, 0.625000000000000, 0.565327510000000 ] mass: 162.500000 reduced_to: 45 - symbol: Dy # 48 coordinates: [ 0.841273890000000, 0.625000000000000, 0.565327510000000 ] mass: 162.500000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.329577320000000, 0.246115715000000, 0.117867750000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.829577320000000, 0.246115715000000, 0.117867750000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.329577320000000, 0.746115715000000, 0.117867750000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.829577320000000, 0.746115715000000, 0.117867750000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.170422680000000, 0.496115715000000, 0.882132250000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.670422680000000, 0.496115715000000, 0.882132250000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.170422680000000, 0.996115715000000, 0.882132250000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.670422680000000, 0.996115715000000, 0.882132250000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.079577320000000, 0.003884285000000, 0.382132250000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.579577320000000, 0.003884285000000, 0.382132250000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.079577320000000, 0.503884285000000, 0.382132250000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.579577320000000, 0.503884285000000, 0.382132250000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.420422680000000, 0.253884285000000, 0.617867750000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.920422680000000, 0.253884285000000, 0.617867750000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.420422680000000, 0.753884285000000, 0.617867750000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.920422680000000, 0.753884285000000, 0.617867750000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.170422680000000, 0.253884285000000, 0.882132250000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.670422680000000, 0.253884285000000, 0.882132250000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.170422680000000, 0.753884285000000, 0.882132250000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.670422680000000, 0.753884285000000, 0.882132250000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.329577320000000, 0.003884285000000, 0.117867750000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.829577320000000, 0.003884285000000, 0.117867750000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.329577320000000, 0.503884285000000, 0.117867750000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.829577320000000, 0.503884285000000, 0.117867750000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.420422680000000, 0.496115715000000, 0.617867750000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.920422680000000, 0.496115715000000, 0.617867750000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.420422680000000, 0.996115715000000, 0.617867750000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.920422680000000, 0.996115715000000, 0.617867750000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.079577320000000, 0.246115715000000, 0.382132250000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.579577320000000, 0.246115715000000, 0.382132250000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.079577320000000, 0.746115715000000, 0.382132250000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.579577320000000, 0.746115715000000, 0.382132250000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 97 coordinates: [ 0.394294410000000, 0.125000000000000, 0.405388160000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.894294410000000, 0.125000000000000, 0.405388160000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.394294410000000, 0.625000000000000, 0.405388160000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.894294410000000, 0.625000000000000, 0.405388160000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.105705590000000, 0.375000000000000, 0.594611840000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 102 coordinates: [ 0.605705590000000, 0.375000000000000, 0.594611840000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 103 coordinates: [ 0.105705590000000, 0.875000000000000, 0.594611840000000 ] mass: 35.453000 reduced_to: 101 - 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