# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a0027e4f-5025-46ea-9423-ed06533451da/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 RbMgCl3 / P6_3/mmc (194) / materials id 27208](https://mdr.nims.go.jp/datasets/d095057b-c10c-4f58-9819-43efda8449b7) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.061532910000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.530766450000000, 6.115466890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.814691829999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 85.467800 - symbol: Mg # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.881466250000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.381466250000000 ] mass: 24.305000 - symbol: Mg # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.118533750000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.618533750000000 ] mass: 24.305000 - symbol: Cl # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.173603390000000, 0.826396610000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.826396610000000, 0.652793220000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.347206780000000, 0.173603390000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.652793220000000, 0.826396610000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.173603390000000, 0.347206780000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.826396610000000, 0.173603390000000, 0.250000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.141612311766455, 0.081759906199400, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.163519812630365, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.084640379485886 ] # c*unit_cell: lattice: - [ 7.061532910000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.530766450000000, 6.115466890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.814691829999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.881466250000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.381466250000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.118533750000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.618533750000000 ] mass: 24.305000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.173603390000000, 0.826396610000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.826396610000000, 0.652793220000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.347206780000000, 0.173603390000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.652793220000000, 0.826396610000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.173603390000000, 0.347206780000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.826396610000000, 0.173603390000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 20supercell: lattice: - [ 14.123065820000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.061532900000000, 12.230933780000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.814691829999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Mg # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.881466250000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.881466250000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.881466250000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.881466250000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.381466250000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.381466250000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.381466250000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.381466250000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.118533750000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.118533750000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.118533750000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.118533750000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.618533750000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.618533750000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.618533750000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.618533750000000 ] mass: 24.305000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.086801695000000, 0.413198305000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.586801695000000, 0.413198305000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.086801695000000, 0.913198305000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.586801695000000, 0.913198305000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.413198305000000, 0.326396610000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.913198305000000, 0.326396610000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.413198305000000, 0.826396610000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.913198305000000, 0.826396610000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.173603390000000, 0.086801695000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.673603390000000, 0.086801695000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.173603390000000, 0.586801695000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.673603390000000, 0.586801695000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.326396610000000, 0.413198305000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.826396610000000, 0.413198305000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.326396610000000, 0.913198305000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.826396610000000, 0.913198305000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.086801695000000, 0.173603390000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.586801695000000, 0.173603390000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.086801695000000, 0.673603390000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.586801695000000, 0.673603390000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.413198305000000, 0.086801695000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.913198305000000, 0.086801695000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.413198305000000, 0.586801695000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.913198305000000, 0.586801695000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 77born_effective_charge:- # 1 (Rb) - [ 1.357597330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.357597330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.267110210000000 ]- # 2 (Rb) - [ 1.357597330000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.357597330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.267110210000000 ]- # 3 (Rb) - [ 1.295165740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.295165740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.266526310000000 ]- # 4 (Rb) - [ 1.295165740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.295165740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.266526310000000 ]- # 5 (Mg) - [ 2.058743250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.058743250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.298668740000000 ]- # 6 (Mg) - [ 2.058743250000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.058743250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.298668740000000 ]- # 7 (Mg) - [ 2.058743250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.058743250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.298668740000000 ]- # 8 (Mg) - [ 2.058743250000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.058743250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.298668740000000 ]- # 9 (Cl) - [ -1.371726570000000, 0.306045840000000, -0.423148350000000 ] - [ 0.306045840000000, -1.018335270000000, 0.244304810000000 ] - [ -0.392457830000000, 0.226585630000000, -1.151885900000000 ]- # 10 (Cl) - [ -0.841639622837452, 0.000000002057583, -0.000000003563192 ] - [ 0.000000001218825, -1.548422217162548, 0.488609625479699 ] - [ -0.000000003018604, 0.453171265870121, -1.151885900000000 ]- # 11 (Cl) - [ -1.371726567162548, -0.306045841666244, -0.423148346436808 ] - [ -0.306045841610164, -1.018335272837452, -0.244304815479699 ] - [ -0.392457826981397, -0.226585635870121, -1.151885900000000 ]- # 12 (Cl) - [ -1.371726567162548, -0.306045841666244, 0.423148346436808 ] - [ -0.306045841610164, -1.018335272837452, 0.244304815479699 ] - [ 0.392457826981397, 0.226585635870121, -1.151885900000000 ]- # 13 (Cl) - [ -0.841639622837452, 0.000000002057583, 0.000000003563192 ] - [ 0.000000001218825, -1.548422217162548, -0.488609625479699 ] - [ 0.000000003018604, -0.453171265870121, -1.151885900000000 ]- # 14 (Cl) - [ -1.371726570000000, 0.306045840000000, 0.423148350000000 ] - [ 0.306045840000000, -1.018335270000000, -0.244304810000000 ] - [ 0.392457830000000, -0.226585630000000, -1.151885900000000 ]- # 15 (Cl) - [ -1.151229970000000, 0.155037670000000, 0.000000000000000 ] - [ 0.155037670000000, -0.972207890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.225105430000000 ]- # 16 (Cl) - [ -0.882696849236452, -0.000000000228385, 0.000000000000000 ] - [ -0.000000000653285, -1.240741010763549, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.225105430000000 ]- # 17 (Cl) - [ -1.151229970763548, -0.155037669573370, 0.000000000000000 ] - [ -0.155037669544960, -0.972207889236451, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.225105430000000 ]- # 18 (Cl) - [ -1.151229970763548, -0.155037669573370, 0.000000000000000 ] - [ -0.155037669544960, -0.972207889236451, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.225105430000000 ]- # 19 (Cl) - [ -0.882696849236452, -0.000000000228385, 0.000000000000000 ] - [ -0.000000000653285, -1.240741010763549, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.225105430000000 ]- # 20 (Cl) - [ -1.151229970000000, 0.155037670000000, 0.000000000000000 ] - [ 0.155037670000000, -0.972207890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.225105430000000 ]dielectric_constant: - [ 2.818484390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.818484390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.840749170000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0103603300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013565600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001830200000000, -0.0006775500000000, 0.0000579700000000 ] - [ 0.0001830200000000, 0.0006775500000000, -0.0000579700000000 ] - [ -0.0007606800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004662300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000239300000000, -0.0002553500000000, -0.0000546100000000 ] - [ 0.0000239300000000, 0.0002553500000000, 0.0000546100000000 ] - [ -0.0006540500000000, -0.0000007000000000, -0.0000006700000000 ] - [ 0.0003345800000000, 0.0000009700000000, 0.0000002100000000 ] - [ 0.0003946700000000, -0.0006068100000000, 0.0006833000000000 ] - [ 0.0003950200000000, 0.0006043600000000, -0.0006792200000000 ] - [ 0.0003946700000000, 0.0006068100000000, -0.0006833000000000 ] - 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