# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c9801f1a-c594-4649-9ddd-7850fad470dd/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 Na3InCl6 / P-31c (163) / materials id 23503](https://mdr.nims.go.jp/datasets/f16c055f-40c0-4c11-a956-00ec0b6c796d) ## 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: "P-31c" number: 163 Hall_symbol: "-P 3 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.894137610000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.447068810000000, 5.970498310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.338389250000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.039977090000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.460022910000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.960022910000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.539977090000000 ] mass: 22.989769 - symbol: Cl # 7 coordinates: [ 0.363972100000000, 0.048353350000000, 0.128033400000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.951646650000000, 0.315618760000000, 0.128033400000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.684381240000000, 0.636027900000000, 0.128033400000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.636027900000000, 0.684381240000000, 0.628033400000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.315618760000000, 0.951646650000000, 0.628033400000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.636027900000000, 0.951646650000000, 0.871966600000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.315618760000000, 0.363972100000000, 0.871966600000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.048353350000000, 0.684381240000000, 0.871966600000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.363972100000000, 0.315618760000000, 0.371966600000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.951646650000000, 0.636027900000000, 0.371966600000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.048353350000000, 0.363972100000000, 0.628033400000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.684381240000000, 0.048353350000000, 0.371966600000000 ] mass: 35.453000 - symbol: In # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 114.818000 - symbol: In # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.145050774523197, 0.083745103802777, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.167490207362608, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.081047856388548 ] # c*unit_cell: lattice: - [ 6.894137610000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.447068810000000, 5.970498310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.338389250000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.039977090000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.460022910000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.960022910000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.539977090000000 ] mass: 22.989769 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.363972100000000, 0.048353350000000, 0.128033400000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.951646650000000, 0.315618760000000, 0.128033400000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.684381240000000, 0.636027900000000, 0.128033400000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.636027900000000, 0.684381240000000, 0.628033400000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.315618760000000, 0.951646650000000, 0.628033400000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.636027900000000, 0.951646650000000, 0.871966600000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.315618760000000, 0.363972100000000, 0.871966600000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.048353350000000, 0.684381240000000, 0.871966600000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.363972100000000, 0.315618760000000, 0.371966600000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.951646650000000, 0.636027900000000, 0.371966600000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.048353350000000, 0.363972100000000, 0.628033400000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.684381240000000, 0.048353350000000, 0.371966600000000 ] mass: 35.453000 reduced_to: 18 - symbol: In # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 20supercell: lattice: - [ 13.788275219999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.894137620000000, 11.940996620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.338389250000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.039977090000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.039977090000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.039977090000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.039977090000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.460022910000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.460022910000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.460022910000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.460022910000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.960022910000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.960022910000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.960022910000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.960022910000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.539977090000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.539977090000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.539977090000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.539977090000000 ] mass: 22.989769 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.181986050000000, 0.024176675000000, 0.128033400000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.681986050000000, 0.024176675000000, 0.128033400000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.181986050000000, 0.524176675000000, 0.128033400000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.681986050000000, 0.524176675000000, 0.128033400000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.475823325000000, 0.157809380000000, 0.128033400000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.975823325000000, 0.157809380000000, 0.128033400000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.475823325000000, 0.657809380000000, 0.128033400000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 32 coordinates: [ 0.975823325000000, 0.657809380000000, 0.128033400000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.342190620000000, 0.318013950000000, 0.128033400000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.842190620000000, 0.318013950000000, 0.128033400000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.342190620000000, 0.818013950000000, 0.128033400000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.842190620000000, 0.818013950000000, 0.128033400000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.318013950000000, 0.342190620000000, 0.628033400000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.818013950000000, 0.342190620000000, 0.628033400000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.318013950000000, 0.842190620000000, 0.628033400000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.818013950000000, 0.842190620000000, 0.628033400000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.157809380000000, 0.475823325000000, 0.628033400000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.657809380000000, 0.475823325000000, 0.628033400000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.157809380000000, 0.975823325000000, 0.628033400000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.657809380000000, 0.975823325000000, 0.628033400000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.318013950000000, 0.475823325000000, 0.871966600000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.818013950000000, 0.475823325000000, 0.871966600000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.318013950000000, 0.975823325000000, 0.871966600000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.818013950000000, 0.975823325000000, 0.871966600000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.157809380000000, 0.181986050000000, 0.871966600000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.657809380000000, 0.181986050000000, 0.871966600000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.157809380000000, 0.681986050000000, 0.871966600000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.657809380000000, 0.681986050000000, 0.871966600000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.024176675000000, 0.342190620000000, 0.871966600000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.524176675000000, 0.342190620000000, 0.871966600000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.024176675000000, 0.842190620000000, 0.871966600000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.524176675000000, 0.842190620000000, 0.871966600000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.181986050000000, 0.157809380000000, 0.371966600000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.681986050000000, 0.157809380000000, 0.371966600000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.181986050000000, 0.657809380000000, 0.371966600000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.681986050000000, 0.657809380000000, 0.371966600000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.475823325000000, 0.318013950000000, 0.371966600000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.975823325000000, 0.318013950000000, 0.371966600000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.475823325000000, 0.818013950000000, 0.371966600000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.975823325000000, 0.818013950000000, 0.371966600000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.024176675000000, 0.181986050000000, 0.628033400000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.524176675000000, 0.181986050000000, 0.628033400000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.024176675000000, 0.681986050000000, 0.628033400000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.524176675000000, 0.681986050000000, 0.628033400000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.342190620000000, 0.024176675000000, 0.371966600000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.842190620000000, 0.024176675000000, 0.371966600000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.342190620000000, 0.524176675000000, 0.371966600000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.842190620000000, 0.524176675000000, 0.371966600000000 ] mass: 35.453000 reduced_to: 69 - symbol: In # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 77born_effective_charge:- # 1 (Na) - [ 1.094794660000000, 0.092155070000000, 0.000000000000000 ] - [ -0.092155080000000, 1.094794660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.251613680000000 ]- # 2 (Na) - [ 1.094794664402858, -0.092155077625974, 0.000000000000000 ] - [ 0.092155072374026, 1.094794655597142, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.251613680000000 ]- # 3 (Na) - [ 1.220217130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.220217130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.863741530000000 ]- # 4 (Na) - [ 1.220217130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.220217130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.863741530000000 ]- # 5 (Na) - [ 1.094794660000000, 0.092155070000000, 0.000000000000000 ] - [ -0.092155080000000, 1.094794660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.251613680000000 ]- # 6 (Na) - [ 1.094794664402858, -0.092155077625974, 0.000000000000000 ] - [ 0.092155072374026, 1.094794655597142, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.251613680000000 ]- # 7 (Cl) - [ -0.918082330000000, -0.212486010000000, -0.058847610000000 ] - [ -0.192833350000000, -1.179245890000000, -0.294517120000000 ] - [ -0.034195910000000, -0.312262090000000, -1.069701320000000 ]- # 8 (Cl) - [ -1.289463431186841, -0.021583628357886, 0.284483112835869 ] - [ -0.001930969143254, -0.807864788813159, 0.096295035023403 ] - [ 0.287524857487931, 0.126516517995335, -1.069701320000000 ]- # 9 (Cl) - [ -0.938446568788472, 0.204590648933444, -0.225635502835869 ] - [ 0.224243308542473, -1.158881651211528, 0.198222084976597 ] - [ -0.253328947487931, 0.185745572004665, -1.069701320000000 ]- # 10 (Cl) - [ -1.289463431222991, 0.021583628357886, 0.284483112835869 ] - [ 0.001930968336624, -0.807864788777009, -0.096295034546922 ] - [ 0.287524857699834, -0.126516517995335, -1.069701320000000 ]- # 11 (Cl) - [ -0.918082330355893, 0.212486010000000, -0.058847610000000 ] - [ 0.192833350437423, -1.179245889644107, 0.294517119901436 ] - [ -0.034195910523008, 0.312262090000000, -1.069701320000000 ]- # 12 (Cl) - [ -0.918082330000000, -0.212486010000000, -0.058847610000000 ] - [ -0.192833350000000, -1.179245890000000, -0.294517120000000 ] - [ -0.034195910000000, -0.312262090000000, -1.069701320000000 ]- # 13 (Cl) - [ -0.938446568788472, 0.204590648933444, -0.225635502835869 ] - [ 0.224243308542473, -1.158881651211528, 0.198222084976597 ] - [ -0.253328947487931, 0.185745572004665, -1.069701320000000 ]- # 14 (Cl) - [ -1.289463431186841, -0.021583628357886, 0.284483112835869 ] - [ -0.001930969143254, -0.807864788813159, 0.096295035023403 ] - [ 0.287524857487931, 0.126516517995335, -1.069701320000000 ]- # 15 (Cl) - [ -1.289463431222991, 0.021583628357886, 0.284483112835869 ] - [ 0.001930968336624, -0.807864788777009, -0.096295034546922 ] - [ 0.287524857699834, -0.126516517995335, -1.069701320000000 ]- # 16 (Cl) - [ -0.938446568445803, -0.204590648933444, -0.225635502835869 ] - [ -0.224243308173266, -1.158881651554198, -0.198222085354514 ] - [ -0.253328947176825, -0.185745572004665, -1.069701320000000 ]- # 17 (Cl) - [ -0.938446568445803, -0.204590648933444, -0.225635502835869 ] - [ -0.224243308173266, -1.158881651554198, -0.198222085354514 ] - [ -0.253328947176825, -0.185745572004665, -1.069701320000000 ]- # 18 (Cl) - [ -0.918082330355893, 0.212486010000000, -0.058847610000000 ] - [ 0.192833350437423, -1.179245889644107, 0.294517119901436 ] - [ -0.034195910523008, 0.312262090000000, -1.069701320000000 ]- # 19 (In) - [ 2.882178190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.882178190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.051239010000000 ]- # 20 (In) - [ 2.882178190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.882178190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.051239010000000 ]dielectric_constant: - [ 2.712827860000000, 0.000000000000000, 0.000000000000000 ] - 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