# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8acdb759-4da6-4db5-bb9b-6c6da355079f/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 Cs3ZnCl5 / I4/mcm (140) / materials id 570262](https://mdr.nims.go.jp/datasets/abc96e86-0ca4-49c0-acdf-0932733af5aa) ## 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: - [ -4.563706875000000, 4.563706875000000, 7.191334220000000 ] # a - [ 4.563706875000000, -4.563706875000000, 7.191334220000000 ] # b - [ 4.563706875000000, 4.563706875000000, -7.191334220000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.836286860000000, 0.336286860000000, 0.172573720000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.336286860000000, 0.163713140000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.163713140000000, 0.663713140000000, 0.827426280000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.663713140000000, 0.836286860000000, 0.500000000000000 ] mass: 132.905452 - symbol: Zn # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Cl # 9 coordinates: [ 0.297447690000000, 0.516317510000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.016317510000000, 0.797447690000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.702552310000000, 0.483682490000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.797447690000000, 0.297447690000000, 0.781130180000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.202552310000000, 0.702552310000000, 0.218869820000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.516317510000000, 0.016317510000000, 0.218869820000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.983682490000000, 0.202552310000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.483682490000000, 0.983682490000000, 0.781130180000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.109560060208731, 0.069528127146342 ] # a* - [ 0.109560060208731, 0.000000000000000, 0.069528127146342 ] # b* - [ 0.109560060208731, 0.109560060208731, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.127413750000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.127413750000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.382668440000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.836286860000000, 0.336286860000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.663713140000000, 0.836286860000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.163713140000000, 0.663713140000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.336286860000000, 0.163713140000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.336286860000000, 0.836286860000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.163713140000000, 0.336286860000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 10 coordinates: [ 0.663713140000000, 0.163713140000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 12 coordinates: [ 0.836286860000000, 0.663713140000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Zn # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 14 - symbol: Cl # 17 coordinates: [ 0.359434910000000, 0.140565090000000, 0.156882600000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.640565090000000, 0.859434910000000, 0.156882600000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.140565090000000, 0.359434910000000, 0.343117400000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.140565090000000, 0.640565090000000, 0.156882600000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.359434910000000, 0.859434910000000, 0.343117400000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.859434910000000, 0.359434910000000, 0.156882600000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.859434910000000, 0.640565090000000, 0.343117400000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.640565090000000, 0.140565090000000, 0.343117400000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.859434910000000, 0.640565090000000, 0.656882600000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 28 coordinates: [ 0.140565090000000, 0.359434910000000, 0.656882600000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 29 coordinates: [ 0.640565090000000, 0.859434910000000, 0.843117400000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 31 coordinates: [ 0.640565090000000, 0.140565090000000, 0.656882600000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 32 coordinates: [ 0.859434910000000, 0.359434910000000, 0.843117400000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 33 coordinates: [ 0.359434910000000, 0.859434910000000, 0.656882600000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 34 coordinates: [ 0.359434910000000, 0.140565090000000, 0.843117400000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 35 coordinates: [ 0.140565090000000, 0.640565090000000, 0.843117400000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 26supercell: lattice: - [ 18.254827500000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.254827500000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.382668440000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.418143430000000, 0.168143430000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.918143430000000, 0.168143430000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.418143430000000, 0.668143430000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.918143430000000, 0.668143430000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.331856570000000, 0.418143430000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.831856570000000, 0.418143430000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.331856570000000, 0.918143430000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.831856570000000, 0.918143430000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.081856570000000, 0.331856570000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.581856570000000, 0.331856570000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.081856570000000, 0.831856570000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.581856570000000, 0.831856570000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.168143430000000, 0.081856570000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.668143430000000, 0.081856570000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.168143430000000, 0.581856570000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.668143430000000, 0.581856570000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.168143430000000, 0.418143430000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.668143430000000, 0.418143430000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.168143430000000, 0.918143430000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 28 coordinates: [ 0.668143430000000, 0.918143430000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 29 coordinates: [ 0.081856570000000, 0.168143430000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 30 coordinates: [ 0.581856570000000, 0.168143430000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 31 coordinates: [ 0.081856570000000, 0.668143430000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 32 coordinates: [ 0.581856570000000, 0.668143430000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 37 coordinates: [ 0.331856570000000, 0.081856570000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 38 coordinates: [ 0.831856570000000, 0.081856570000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 39 coordinates: [ 0.331856570000000, 0.581856570000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 40 coordinates: [ 0.831856570000000, 0.581856570000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 45 coordinates: [ 0.418143430000000, 0.331856570000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 46 coordinates: [ 0.918143430000000, 0.331856570000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 47 coordinates: [ 0.418143430000000, 0.831856570000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 48 coordinates: [ 0.918143430000000, 0.831856570000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Zn # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 59 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 60 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: Cl # 65 coordinates: [ 0.179717455000000, 0.070282545000000, 0.156882600000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.679717455000000, 0.070282545000000, 0.156882600000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.179717455000000, 0.570282545000000, 0.156882600000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.679717455000000, 0.570282545000000, 0.156882600000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.320282545000000, 0.429717455000000, 0.156882600000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.820282545000000, 0.429717455000000, 0.156882600000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.320282545000000, 0.929717455000000, 0.156882600000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.820282545000000, 0.929717455000000, 0.156882600000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.070282545000000, 0.179717455000000, 0.343117400000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.570282545000000, 0.179717455000000, 0.343117400000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.070282545000000, 0.679717455000000, 0.343117400000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.570282545000000, 0.679717455000000, 0.343117400000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.070282545000000, 0.320282545000000, 0.156882600000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.570282545000000, 0.320282545000000, 0.156882600000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.070282545000000, 0.820282545000000, 0.156882600000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.570282545000000, 0.820282545000000, 0.156882600000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.179717455000000, 0.429717455000000, 0.343117400000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.679717455000000, 0.429717455000000, 0.343117400000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.179717455000000, 0.929717455000000, 0.343117400000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.679717455000000, 0.929717455000000, 0.343117400000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.429717455000000, 0.179717455000000, 0.156882600000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.929717455000000, 0.179717455000000, 0.156882600000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.429717455000000, 0.679717455000000, 0.156882600000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.929717455000000, 0.679717455000000, 0.156882600000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.429717455000000, 0.320282545000000, 0.343117400000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.929717455000000, 0.320282545000000, 0.343117400000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.429717455000000, 0.820282545000000, 0.343117400000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.929717455000000, 0.820282545000000, 0.343117400000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 97 coordinates: [ 0.320282545000000, 0.070282545000000, 0.343117400000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.820282545000000, 0.070282545000000, 0.343117400000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.320282545000000, 0.570282545000000, 0.343117400000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.820282545000000, 0.570282545000000, 0.343117400000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 105 coordinates: [ 0.429717455000000, 0.320282545000000, 0.656882600000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 106 coordinates: [ 0.929717455000000, 0.320282545000000, 0.656882600000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 107 coordinates: [ 0.429717455000000, 0.820282545000000, 0.656882600000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 108 coordinates: [ 0.929717455000000, 0.820282545000000, 0.656882600000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 109 coordinates: [ 0.070282545000000, 0.179717455000000, 0.656882600000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 110 coordinates: [ 0.570282545000000, 0.179717455000000, 0.656882600000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 111 coordinates: [ 0.070282545000000, 0.679717455000000, 0.656882600000000 ] mass: 35.453000 reduced_to: 69 - 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