# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7500161b-b29c-4467-8bd3-f1c34015eff0/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 Cs3Mg2Cl7 / I4/mmm (139) / materials id 568137](https://mdr.nims.go.jp/datasets/27082378-4079-4e55-82e8-2f7bb2cb6cdc) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"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: - [ -2.523081355000000, 2.523081355000000, 13.377099794999999 ] # a - [ 2.523081355000000, -2.523081355000000, 13.377099794999999 ] # b - [ 2.523081355000000, 2.523081355000000, -13.377099794999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.817087130000000, 0.817087130000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.182912870000000, 0.182912870000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Mg # 4 coordinates: [ 0.594942540000000, 0.594942540000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 5 coordinates: [ 0.405057460000000, 0.405057460000000, 0.000000000000000 ] mass: 24.305000 - symbol: Cl # 6 coordinates: [ 0.593141650000000, 0.093141650000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.687255020000000, 0.687255020000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.093141650000000, 0.593141650000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.906858350000000, 0.406858350000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.312744980000000, 0.312744980000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.406858350000000, 0.906858350000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.198170383610163, 0.037377309556058 ] # a* - [ 0.198170383610163, 0.000000000000000, 0.037377309556058 ] # b* - [ 0.198170383610163, 0.198170383610163, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.046162710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.046162710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.754199589999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.817087130000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.682912870000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.317087130000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.182912870000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.594942540000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.905057460000000 ] mass: 24.305000 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.094942540000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.405057460000000 ] mass: 24.305000 reduced_to: 8 - symbol: Cl # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.593141650000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.687255020000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.593141650000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.906858350000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.812744980000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.906858350000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.093141650000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.187255020000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.093141650000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.406858350000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.312744980000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.406858350000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17supercell: lattice: - [ 10.092325420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.092325420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.754199589999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.817087130000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.817087130000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.817087130000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.817087130000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.682912870000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.682912870000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.682912870000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.682912870000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.317087130000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.317087130000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.317087130000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.317087130000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.182912870000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.182912870000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.182912870000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.182912870000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Mg # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.594942540000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.594942540000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.594942540000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.594942540000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.905057460000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.905057460000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.905057460000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.905057460000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.094942540000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.094942540000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.094942540000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.094942540000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.405057460000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.405057460000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.405057460000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.405057460000000 ] mass: 24.305000 reduced_to: 29 - symbol: Cl # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.593141650000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.593141650000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.593141650000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.593141650000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.687255020000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.687255020000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.687255020000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.687255020000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.593141650000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.593141650000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.593141650000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.593141650000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.906858350000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.906858350000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.906858350000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.906858350000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.812744980000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.812744980000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.812744980000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.812744980000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.906858350000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.906858350000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.906858350000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.906858350000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.093141650000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.093141650000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.093141650000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.093141650000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.187255020000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.187255020000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.187255020000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.187255020000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.093141650000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.093141650000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.093141650000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.093141650000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.406858350000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 82 coordinates: [ 0.500000000000000, 0.250000000000000, 0.406858350000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 83 coordinates: [ 0.000000000000000, 0.750000000000000, 0.406858350000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.406858350000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.312744980000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.312744980000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.312744980000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.312744980000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.406858350000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.406858350000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.406858350000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.406858350000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 65born_effective_charge:- # 1 (Cs) - [ 1.307981720000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.307981720000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.372207960000000 ]- # 2 (Cs) - [ 1.307981720000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.307981720000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.372207960000000 ]- # 3 (Cs) - [ 1.371735360000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.371735360000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.247085160000000 ]- # 4 (Mg) - [ 2.326827900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.326827900000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.091034170000000 ]- # 5 (Mg) - [ 2.326827900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.326827900000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.091034170000000 ]- # 6 (Cl) - [ -1.806471670000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.966476790000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.864253340000000 ]- # 7 (Cl) - [ -1.078243750000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.078243750000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.502921740000000 ]- # 8 (Cl) - [ -0.966476790000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.806471670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.864253340000000 ]- # 9 (Cl) - [ -0.966476790000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.806471670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.864253340000000 ]- # 10 (Cl) - [ -1.078243750000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.078243750000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.502921740000000 ]- # 11 (Cl) - [ -1.806471670000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.966476790000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.864253340000000 ]- # 12 (Cl) - [ -0.938970200000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.938970200000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.710712580000000 ]dielectric_constant: - [ 2.928937630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.928937630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.877014630000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0167146700000000, 0.0000000000000000, -0.0007062300000000 ] - [ 0.0031926100000000, 0.0000000000000000, 0.0000470200000000 ] - [ -0.0012482200000000, 0.0000000000000000, 0.0000467300000000 ] - [ 0.0011793200000000, 0.0000000000000000, 0.0000466700000000 ] - [ 0.0001402800000000, 0.0002799700000000, -0.0008279900000000 ] - [ 0.0001442800000000, -0.0002803700000000, 0.0007583200000000 ] - [ 0.0001402800000000, -0.0002799700000000, -0.0008279900000000 ] - [ 0.0001442800000000, 0.0002803700000000, 0.0007583200000000 ] - [ 0.0000090300000000, -0.0000021800000000, -0.0000150000000000 ] - [ 0.0000093900000000, 0.0000019700000000, 0.0000295400000000 ] - [ 0.0000090300000000, 0.0000021800000000, -0.0000150000000000 ] - [ 0.0000093900000000, -0.0000019700000000, 0.0000295400000000 ] - [ 0.0000096000000000, 0.0000001400000000, 0.0000485600000000 ] - [ 0.0000095600000000, -0.0000000200000000, 0.0000457000000000 ] - [ 0.0000096000000000, -0.0000001400000000, 0.0000485600000000 ] - [ 0.0000095600000000, 0.0000000200000000, 0.0000457000000000 ] - 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