# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/434debed-78c8-4cff-9e6e-1d7fa7b5f52e/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 Cs2PdCl4 / Cmcm (63) / materials id 30314](https://mdr.nims.go.jp/datasets/afea7daf-f3fd-406b-ad3d-c2f3c94c8d67) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.195670570000000, -5.195650410000000, 0.000000000000000 ] # a - [ 5.195670570000000, 5.195650410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.236440970000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.220852190000000, 0.779147810000000, 0.999951670000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.779147810000000, 0.220852190000000, 0.499951670000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.220852190000000, 0.779147810000000, 0.500048330000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.779147810000000, 0.220852190000000, 0.000048330000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.220852720000000, 0.220852720000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.779147280000000, 0.779147280000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.220852720000000, 0.220852720000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.779147280000000, 0.779147280000000, 0.500000000000000 ] mass: 35.453000 - symbol: Pd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Cs # 11 coordinates: [ 0.500033810000000, 0.000048290000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.499966190000000, 0.999951710000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 13 coordinates: [ 0.999951710000000, 0.499966190000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.000048290000000, 0.500033810000000, 0.250000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.096233968890757, -0.096234342294789, 0.000000000000000 ] # a* - [ 0.096233968890757, 0.096234342294789, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.108266810045991 ] # c*unit_cell: lattice: - [ 10.391341140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.391300820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.236440970000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.779147810000000, 0.999951670000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.220852190000000, 0.499951670000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.779147810000000, 0.500048330000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.220852190000000, 0.000048330000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.720852720000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.279147280000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.720852720000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.279147280000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.500000000000000, 0.279147810000000, 0.999951670000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 10 coordinates: [ 0.500000000000000, 0.720852190000000, 0.499951670000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 11 coordinates: [ 0.500000000000000, 0.279147810000000, 0.500048330000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 12 coordinates: [ 0.500000000000000, 0.720852190000000, 0.000048330000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 13 coordinates: [ 0.220852720000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 14 coordinates: [ 0.779147280000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 15 coordinates: [ 0.220852720000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 16 coordinates: [ 0.779147280000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Pd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 17 - symbol: Pd # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 18 - symbol: Pd # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 17 - symbol: Pd # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 18 - symbol: Cs # 21 coordinates: [ 0.750041050000000, 0.250007240000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.249958950000000, 0.749992760000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.249958950000000, 0.250007240000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.750041050000000, 0.749992760000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 24 - symbol: Cs # 25 coordinates: [ 0.250041050000000, 0.750007240000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 26 coordinates: [ 0.749958950000000, 0.249992760000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 27 coordinates: [ 0.749958950000000, 0.750007240000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 28 coordinates: [ 0.250041050000000, 0.249992760000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 24supercell: lattice: - [ 10.391341140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.782601639999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.472881940000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.389573905000000, 0.499975835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.889573905000000, 0.499975835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.389573905000000, 0.999975835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.889573905000000, 0.999975835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.110426095000000, 0.249975835000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.000000000000000, 0.610426095000000, 0.249975835000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.110426095000000, 0.749975835000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.610426095000000, 0.749975835000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 9 coordinates: [ 0.000000000000000, 0.389573905000000, 0.250024165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.000000000000000, 0.889573905000000, 0.250024165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.000000000000000, 0.389573905000000, 0.750024165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.000000000000000, 0.889573905000000, 0.750024165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.110426095000000, 0.000024165000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.000000000000000, 0.610426095000000, 0.000024165000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.000000000000000, 0.110426095000000, 0.500024165000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.610426095000000, 0.500024165000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.720852720000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.720852720000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.720852720000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.720852720000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.279147280000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.279147280000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.279147280000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.279147280000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.720852720000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.720852720000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.720852720000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.720852720000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.279147280000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.279147280000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.279147280000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 32 coordinates: [ 0.279147280000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.500000000000000, 0.139573905000000, 0.499975835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 34 coordinates: [ 0.500000000000000, 0.639573905000000, 0.499975835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 35 coordinates: [ 0.500000000000000, 0.139573905000000, 0.999975835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 36 coordinates: [ 0.500000000000000, 0.639573905000000, 0.999975835000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 37 coordinates: [ 0.500000000000000, 0.360426095000000, 0.249975835000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 38 coordinates: [ 0.500000000000000, 0.860426095000000, 0.249975835000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 39 coordinates: [ 0.500000000000000, 0.360426095000000, 0.749975835000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 40 coordinates: [ 0.500000000000000, 0.860426095000000, 0.749975835000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 41 coordinates: [ 0.500000000000000, 0.139573905000000, 0.250024165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 42 coordinates: [ 0.500000000000000, 0.639573905000000, 0.250024165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 43 coordinates: [ 0.500000000000000, 0.139573905000000, 0.750024165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 44 coordinates: [ 0.500000000000000, 0.639573905000000, 0.750024165000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 45 coordinates: [ 0.500000000000000, 0.360426095000000, 0.000024165000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 46 coordinates: [ 0.500000000000000, 0.860426095000000, 0.000024165000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 47 coordinates: [ 0.500000000000000, 0.360426095000000, 0.500024165000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 48 coordinates: [ 0.500000000000000, 0.860426095000000, 0.500024165000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 49 coordinates: [ 0.220852720000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 50 coordinates: [ 0.220852720000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 51 coordinates: [ 0.220852720000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 52 coordinates: [ 0.220852720000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 53 coordinates: [ 0.779147280000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 54 coordinates: [ 0.779147280000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 55 coordinates: [ 0.779147280000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 56 coordinates: [ 0.779147280000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 57 coordinates: [ 0.220852720000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 58 coordinates: [ 0.220852720000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 59 coordinates: [ 0.220852720000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 60 coordinates: [ 0.220852720000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 61 coordinates: [ 0.779147280000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 62 coordinates: [ 0.779147280000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 63 coordinates: [ 0.779147280000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 64 coordinates: [ 0.779147280000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Pd # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 66 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 68 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 70 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 72 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 73 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 74 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 75 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 77 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 78 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 79 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Cs # 81 coordinates: [ 0.750041050000000, 0.125003620000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 82 coordinates: [ 0.750041050000000, 0.625003620000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 83 coordinates: [ 0.750041050000000, 0.125003620000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 84 coordinates: [ 0.750041050000000, 0.625003620000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 85 coordinates: [ 0.249958950000000, 0.374996380000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 86 coordinates: [ 0.249958950000000, 0.874996380000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 87 coordinates: [ 0.249958950000000, 0.374996380000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 88 coordinates: [ 0.249958950000000, 0.874996380000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 89 coordinates: [ 0.249958950000000, 0.125003620000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 90 coordinates: [ 0.249958950000000, 0.625003620000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 91 coordinates: [ 0.249958950000000, 0.125003620000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 92 coordinates: [ 0.249958950000000, 0.625003620000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 93 coordinates: [ 0.750041050000000, 0.374996380000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 94 coordinates: [ 0.750041050000000, 0.874996380000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 95 coordinates: [ 0.750041050000000, 0.374996380000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 96 coordinates: [ 0.750041050000000, 0.874996380000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 97 coordinates: [ 0.250041050000000, 0.375003620000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 98 coordinates: [ 0.250041050000000, 0.875003620000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 99 coordinates: [ 0.250041050000000, 0.375003620000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 100 coordinates: [ 0.250041050000000, 0.875003620000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 101 coordinates: [ 0.749958950000000, 0.124996380000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 102 coordinates: [ 0.749958950000000, 0.624996380000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 103 coordinates: [ 0.749958950000000, 0.124996380000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 104 coordinates: [ 0.749958950000000, 0.624996380000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 105 coordinates: [ 0.749958950000000, 0.375003620000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 106 coordinates: [ 0.749958950000000, 0.875003620000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 107 coordinates: [ 0.749958950000000, 0.375003620000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 108 coordinates: [ 0.749958950000000, 0.875003620000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 109 coordinates: [ 0.250041050000000, 0.124996380000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 110 coordinates: [ 0.250041050000000, 0.624996380000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 111 coordinates: [ 0.250041050000000, 0.124996380000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 112 coordinates: [ 0.250041050000000, 0.624996380000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 93born_effective_charge:- # 1 (Cl) - [ -0.560924170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.135611010000000, -0.000067570000000 ] - [ 0.000000000000000, -0.000100900000000, -0.693165000000000 ]- # 2 (Cl) - [ -0.560924170000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.135611010000000, 0.000067570000000 ] - [ -0.000000000000000, 0.000100900000000, -0.693165000000000 ]- # 3 (Cl) - [ -0.560924170000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.135611010000000, 0.000067570000000 ] - [ -0.000000000000000, 0.000100900000000, -0.693165000000000 ]- # 4 (Cl) - [ -0.560924170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.135611010000000, -0.000067570000000 ] - [ 0.000000000000000, -0.000100900000000, -0.693165000000000 ]- # 5 (Cl) - [ -1.135624480000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.560935910000000, -0.000033920000000 ] - [ 0.000000000000000, -0.000034820000000, -0.693172890000000 ]- # 6 (Cl) - 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