# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7439a04b-3154-4a5a-9b7c-b4894a5270a0/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 CsPb2Cl5 / I4/mcm (140) / materials id 984872](https://mdr.nims.go.jp/datasets/a5e6c3b7-fb41-463b-b92a-642d55f1f4d8) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.002085730000000, 4.002085730000000, 7.377438695000000 ] # a - [ 4.002085730000000, -4.002085730000000, 7.377438695000000 ] # b - [ 4.002085730000000, 4.002085730000000, -7.377438695000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Pb # 3 coordinates: [ 0.836338090000000, 0.336338090000000, 0.172676180000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.663661910000000, 0.836338090000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.336338090000000, 0.163661910000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.163661910000000, 0.663661910000000, 0.827323820000000 ] mass: 207.200000 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.971655300000000, 0.777236680000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.777236680000000, 0.277236680000000, 0.805581380000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.471655300000000, 0.971655300000000, 0.194418620000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.277236680000000, 0.471655300000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.722763320000000, 0.528344700000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.528344700000000, 0.028344700000000, 0.805581380000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.222763320000000, 0.722763320000000, 0.194418620000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.028344700000000, 0.222763320000000, 0.500000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.124934854906269, 0.067774199240567 ] # a* - [ 0.124934854906269, 0.000000000000000, 0.067774199240567 ] # b* - [ 0.124934854906269, 0.124934854906269, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.004171460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.004171460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.754877390000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Pb # 5 coordinates: [ 0.336338090000000, 0.836338090000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.836338090000000, 0.663661910000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.163661910000000, 0.336338090000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.663661910000000, 0.163661910000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.836338090000000, 0.336338090000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 10 coordinates: [ 0.336338090000000, 0.163661910000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 11 coordinates: [ 0.663661910000000, 0.836338090000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 12 coordinates: [ 0.163661910000000, 0.663661910000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 8 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.652790690000000, 0.847209310000000, 0.124445990000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.152790690000000, 0.652790690000000, 0.124445990000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.847209310000000, 0.347209310000000, 0.124445990000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.347209310000000, 0.152790690000000, 0.124445990000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.152790690000000, 0.347209310000000, 0.375554010000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.652790690000000, 0.152790690000000, 0.375554010000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.347209310000000, 0.847209310000000, 0.375554010000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.847209310000000, 0.652790690000000, 0.375554010000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 25 coordinates: [ 0.152790690000000, 0.347209310000000, 0.624445990000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 26 coordinates: [ 0.652790690000000, 0.152790690000000, 0.624445990000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 27 coordinates: [ 0.347209310000000, 0.847209310000000, 0.624445990000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 28 coordinates: [ 0.847209310000000, 0.652790690000000, 0.624445990000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 29 coordinates: [ 0.652790690000000, 0.847209310000000, 0.875554010000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 30 coordinates: [ 0.152790690000000, 0.652790690000000, 0.875554010000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 31 coordinates: [ 0.847209310000000, 0.347209310000000, 0.875554010000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 32 coordinates: [ 0.347209310000000, 0.152790690000000, 0.875554010000000 ] mass: 35.453000 reduced_to: 22supercell: lattice: - [ 16.008342920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.008342920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.754877390000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Pb # 17 coordinates: [ 0.168169045000000, 0.418169045000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.668169045000000, 0.418169045000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.168169045000000, 0.918169045000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.668169045000000, 0.918169045000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.418169045000000, 0.331830955000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.918169045000000, 0.331830955000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.418169045000000, 0.831830955000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.918169045000000, 0.831830955000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 25 coordinates: [ 0.081830955000000, 0.168169045000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.581830955000000, 0.168169045000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.081830955000000, 0.668169045000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.581830955000000, 0.668169045000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.331830955000000, 0.081830955000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.831830955000000, 0.081830955000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.331830955000000, 0.581830955000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 32 coordinates: [ 0.831830955000000, 0.581830955000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 33 coordinates: [ 0.418169045000000, 0.168169045000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 34 coordinates: [ 0.918169045000000, 0.168169045000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 35 coordinates: [ 0.418169045000000, 0.668169045000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 36 coordinates: [ 0.918169045000000, 0.668169045000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 37 coordinates: [ 0.168169045000000, 0.081830955000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 38 coordinates: [ 0.668169045000000, 0.081830955000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 39 coordinates: [ 0.168169045000000, 0.581830955000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 40 coordinates: [ 0.668169045000000, 0.581830955000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 41 coordinates: [ 0.331830955000000, 0.418169045000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 42 coordinates: [ 0.831830955000000, 0.418169045000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 43 coordinates: [ 0.331830955000000, 0.918169045000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 44 coordinates: [ 0.831830955000000, 0.918169045000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 45 coordinates: [ 0.081830955000000, 0.331830955000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 46 coordinates: [ 0.581830955000000, 0.331830955000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 47 coordinates: [ 0.081830955000000, 0.831830955000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 48 coordinates: [ 0.581830955000000, 0.831830955000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 29 - 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: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.326395345000000, 0.423604655000000, 0.124445990000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.826395345000000, 0.423604655000000, 0.124445990000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.326395345000000, 0.923604655000000, 0.124445990000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.826395345000000, 0.923604655000000, 0.124445990000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.076395345000000, 0.326395345000000, 0.124445990000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.576395345000000, 0.326395345000000, 0.124445990000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.076395345000000, 0.826395345000000, 0.124445990000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.576395345000000, 0.826395345000000, 0.124445990000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.423604655000000, 0.173604655000000, 0.124445990000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.923604655000000, 0.173604655000000, 0.124445990000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.423604655000000, 0.673604655000000, 0.124445990000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.923604655000000, 0.673604655000000, 0.124445990000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.173604655000000, 0.076395345000000, 0.124445990000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.673604655000000, 0.076395345000000, 0.124445990000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.173604655000000, 0.576395345000000, 0.124445990000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.673604655000000, 0.576395345000000, 0.124445990000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.076395345000000, 0.173604655000000, 0.375554010000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.576395345000000, 0.173604655000000, 0.375554010000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.076395345000000, 0.673604655000000, 0.375554010000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.576395345000000, 0.673604655000000, 0.375554010000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.326395345000000, 0.076395345000000, 0.375554010000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.826395345000000, 0.076395345000000, 0.375554010000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.326395345000000, 0.576395345000000, 0.375554010000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.826395345000000, 0.576395345000000, 0.375554010000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.173604655000000, 0.423604655000000, 0.375554010000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.673604655000000, 0.423604655000000, 0.375554010000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.173604655000000, 0.923604655000000, 0.375554010000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.673604655000000, 0.923604655000000, 0.375554010000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.423604655000000, 0.326395345000000, 0.375554010000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.923604655000000, 0.326395345000000, 0.375554010000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.423604655000000, 0.826395345000000, 0.375554010000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.923604655000000, 0.826395345000000, 0.375554010000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 97 coordinates: [ 0.076395345000000, 0.173604655000000, 0.624445990000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 98 coordinates: [ 0.576395345000000, 0.173604655000000, 0.624445990000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 99 coordinates: [ 0.076395345000000, 0.673604655000000, 0.624445990000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 100 coordinates: [ 0.576395345000000, 0.673604655000000, 0.624445990000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 101 coordinates: [ 0.326395345000000, 0.076395345000000, 0.624445990000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 102 coordinates: [ 0.826395345000000, 0.076395345000000, 0.624445990000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 103 coordinates: [ 0.326395345000000, 0.576395345000000, 0.624445990000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 104 coordinates: [ 0.826395345000000, 0.576395345000000, 0.624445990000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 105 coordinates: [ 0.173604655000000, 0.423604655000000, 0.624445990000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 106 coordinates: [ 0.673604655000000, 0.423604655000000, 0.624445990000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 107 coordinates: [ 0.173604655000000, 0.923604655000000, 0.624445990000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 108 coordinates: [ 0.673604655000000, 0.923604655000000, 0.624445990000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 109 coordinates: [ 0.423604655000000, 0.326395345000000, 0.624445990000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 110 coordinates: [ 0.923604655000000, 0.326395345000000, 0.624445990000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 111 coordinates: [ 0.423604655000000, 0.826395345000000, 0.624445990000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 112 coordinates: [ 0.923604655000000, 0.826395345000000, 0.624445990000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 113 coordinates: [ 0.326395345000000, 0.423604655000000, 0.875554010000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 114 coordinates: [ 0.826395345000000, 0.423604655000000, 0.875554010000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 115 coordinates: [ 0.326395345000000, 0.923604655000000, 0.875554010000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 116 coordinates: [ 0.826395345000000, 0.923604655000000, 0.875554010000000 ] mass: 35.453000 reduced_to: 73 - 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