# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/bde1a1ef-7ad4-47f9-abcc-22e047d60cd8/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 [First-principles lattice thermal conductivity calculation for Cs2Li3Br5 / C2/m (12) / materials id 571409](https://mdr.nims.go.jp/datasets/76a2a42a-ab9c-42e7-971d-31cc44a30067) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"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, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.744549772619262, -2.163616325000000, 0.000000000000000 ] # a - [ 7.744549772619262, 2.163616325000000, 0.000000000000000 ] # b - [ -4.174010829149962, 0.000000000000000, 9.000616325505431 ] # c points: - symbol: Cs # 1 coordinates: [ 0.814050601887734, 0.814050601887734, 0.273431562024864 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.185949398112266, 0.185949398112266, 0.726568437975136 ] mass: 132.905452 - symbol: Li # 3 coordinates: [ 0.549143532254323, 0.549143532254323, 0.291290569683906 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.450856467745677, 0.450856467745677, 0.708709430316094 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Br # 6 coordinates: [ 0.401137422334942, 0.401137422334942, 0.060236648270980 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.598862577665058, 0.598862577665058, 0.939763351729021 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.866701028638748, 0.866701028638748, 0.702506584984797 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.133298971361252, 0.133298971361252, 0.297493415015203 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.064561532262049, -0.231094577269840, 0.029940231320012 ] # a* - [ 0.064561532262049, 0.231094577269840, 0.029940231320012 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.111103502675284 ] # c*unit_cell: lattice: - [ 15.489099545238524, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.327232649999999, 0.000000000000000 ] # b - [ -4.174010829149962, 0.000000000000000, 9.000616325505431 ] # c points: - symbol: Cs # 1 coordinates: [ 0.314050601887734, 0.500000000000000, 0.273431562024864 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.185949398112266, 0.000000000000000, 0.726568437975136 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.814050601887734, 0.000000000000000, 0.273431562024864 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.685949398112266, 0.500000000000000, 0.726568437975136 ] mass: 132.905452 reduced_to: 2 - symbol: Li # 5 coordinates: [ 0.049143532254323, 0.500000000000000, 0.291290569683906 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.450856467745677, 0.000000000000000, 0.708709430316094 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.549143532254323, 0.000000000000000, 0.291290569683906 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.950856467745677, 0.500000000000000, 0.708709430316094 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Br # 11 coordinates: [ 0.401137422334942, 0.000000000000000, 0.060236648270980 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.098862577665058, 0.500000000000000, 0.939763351729021 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.366701028638748, 0.500000000000000, 0.702506584984797 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.133298971361252, 0.000000000000000, 0.297493415015203 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.901137422334942, 0.500000000000000, 0.060236648270980 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 17 coordinates: [ 0.598862577665058, 0.000000000000000, 0.939763351729021 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 18 coordinates: [ 0.866701028638748, 0.000000000000000, 0.702506584984797 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 20 coordinates: [ 0.633298971361252, 0.500000000000000, 0.297493415015203 ] mass: 79.904000 reduced_to: 15supercell: lattice: - [ 15.489099545238524, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.981697949999997, 0.000000000000000 ] # b - [ -8.348021658299924, 0.000000000000000, 18.001232651010863 ] # c points: - symbol: Cs # 1 coordinates: [ 0.314050601887734, 0.166666666666667, 0.136715781012432 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.314050601887734, 0.500000000000000, 0.136715781012432 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.314050601887734, 0.833333333333333, 0.136715781012432 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.314050601887734, 0.166666666666667, 0.636715781012432 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.314050601887734, 0.500000000000000, 0.636715781012432 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.314050601887734, 0.833333333333333, 0.636715781012432 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.185949398112266, 0.000000000000000, 0.363284218987568 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.185949398112266, 0.333333333333333, 0.363284218987568 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.185949398112266, 0.666666666666667, 0.363284218987568 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 10 coordinates: [ 0.185949398112266, 0.000000000000000, 0.863284218987568 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 11 coordinates: [ 0.185949398112266, 0.333333333333333, 0.863284218987568 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 12 coordinates: [ 0.185949398112266, 0.666666666666667, 0.863284218987568 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 13 coordinates: [ 0.814050601887734, 0.000000000000000, 0.136715781012432 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.814050601887734, 0.333333333333333, 0.136715781012432 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.814050601887734, 0.666666666666667, 0.136715781012432 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.814050601887734, 0.000000000000000, 0.636715781012432 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.814050601887734, 0.333333333333333, 0.636715781012432 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.814050601887734, 0.666666666666667, 0.636715781012432 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.685949398112266, 0.166666666666667, 0.363284218987568 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 20 coordinates: [ 0.685949398112266, 0.500000000000000, 0.363284218987568 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 21 coordinates: [ 0.685949398112266, 0.833333333333333, 0.363284218987568 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 22 coordinates: [ 0.685949398112266, 0.166666666666667, 0.863284218987568 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 23 coordinates: [ 0.685949398112266, 0.500000000000000, 0.863284218987568 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 24 coordinates: [ 0.685949398112266, 0.833333333333333, 0.863284218987568 ] mass: 132.905452 reduced_to: 7 - symbol: Li # 25 coordinates: [ 0.049143532254323, 0.166666666666667, 0.145645284841953 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.049143532254323, 0.500000000000000, 0.145645284841953 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.049143532254323, 0.833333333333333, 0.145645284841953 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.049143532254323, 0.166666666666667, 0.645645284841953 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.049143532254323, 0.500000000000000, 0.645645284841953 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.049143532254323, 0.833333333333333, 0.645645284841953 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.450856467745677, 0.000000000000000, 0.354354715158047 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.450856467745677, 0.333333333333333, 0.354354715158047 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.450856467745677, 0.666666666666667, 0.354354715158047 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 34 coordinates: [ 0.450856467745677, 0.000000000000000, 0.854354715158047 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 35 coordinates: [ 0.450856467745677, 0.333333333333333, 0.854354715158047 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 36 coordinates: [ 0.450856467745677, 0.666666666666667, 0.854354715158047 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.549143532254323, 0.000000000000000, 0.145645284841953 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 44 coordinates: [ 0.549143532254323, 0.333333333333333, 0.145645284841953 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 45 coordinates: [ 0.549143532254323, 0.666666666666667, 0.145645284841953 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 46 coordinates: [ 0.549143532254323, 0.000000000000000, 0.645645284841953 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 47 coordinates: [ 0.549143532254323, 0.333333333333333, 0.645645284841953 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 48 coordinates: [ 0.549143532254323, 0.666666666666667, 0.645645284841953 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 49 coordinates: [ 0.950856467745677, 0.166666666666667, 0.354354715158047 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 50 coordinates: [ 0.950856467745677, 0.500000000000000, 0.354354715158047 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 51 coordinates: [ 0.950856467745677, 0.833333333333333, 0.354354715158047 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 52 coordinates: [ 0.950856467745677, 0.166666666666667, 0.854354715158047 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 53 coordinates: [ 0.950856467745677, 0.500000000000000, 0.854354715158047 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 54 coordinates: [ 0.950856467745677, 0.833333333333333, 0.854354715158047 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 55 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 57 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 58 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 60 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Br # 61 coordinates: [ 0.401137422334942, 0.000000000000000, 0.030118324135490 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.401137422334942, 0.333333333333333, 0.030118324135490 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.401137422334942, 0.666666666666667, 0.030118324135490 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.401137422334942, 0.000000000000000, 0.530118324135490 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.401137422334942, 0.333333333333333, 0.530118324135490 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 66 coordinates: [ 0.401137422334942, 0.666666666666667, 0.530118324135490 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 67 coordinates: [ 0.098862577665058, 0.166666666666667, 0.469881675864511 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 68 coordinates: [ 0.098862577665058, 0.500000000000000, 0.469881675864511 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 69 coordinates: [ 0.098862577665058, 0.833333333333333, 0.469881675864511 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 70 coordinates: [ 0.098862577665058, 0.166666666666667, 0.969881675864511 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 71 coordinates: [ 0.098862577665058, 0.500000000000000, 0.969881675864511 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 72 coordinates: [ 0.098862577665058, 0.833333333333333, 0.969881675864511 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 73 coordinates: [ 0.366701028638748, 0.166666666666667, 0.351253292492399 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.366701028638748, 0.500000000000000, 0.351253292492399 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.366701028638748, 0.833333333333333, 0.351253292492399 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.366701028638748, 0.166666666666667, 0.851253292492399 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.366701028638748, 0.500000000000000, 0.851253292492399 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 78 coordinates: [ 0.366701028638748, 0.833333333333333, 0.851253292492399 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 79 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 80 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 81 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 84 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 85 coordinates: [ 0.133298971361252, 0.000000000000000, 0.148746707507601 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.133298971361252, 0.333333333333333, 0.148746707507601 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.133298971361252, 0.666666666666667, 0.148746707507601 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.133298971361252, 0.000000000000000, 0.648746707507601 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.133298971361252, 0.333333333333333, 0.648746707507601 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 90 coordinates: [ 0.133298971361252, 0.666666666666667, 0.648746707507601 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 91 coordinates: [ 0.901137422334942, 0.166666666666667, 0.030118324135490 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 92 coordinates: [ 0.901137422334942, 0.500000000000000, 0.030118324135490 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 93 coordinates: [ 0.901137422334942, 0.833333333333333, 0.030118324135490 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 94 coordinates: [ 0.901137422334942, 0.166666666666667, 0.530118324135490 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 95 coordinates: [ 0.901137422334942, 0.500000000000000, 0.530118324135490 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 96 coordinates: [ 0.901137422334942, 0.833333333333333, 0.530118324135490 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 97 coordinates: [ 0.598862577665058, 0.000000000000000, 0.469881675864511 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 98 coordinates: [ 0.598862577665058, 0.333333333333333, 0.469881675864511 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 99 coordinates: [ 0.598862577665058, 0.666666666666667, 0.469881675864511 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 100 coordinates: [ 0.598862577665058, 0.000000000000000, 0.969881675864511 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 101 coordinates: [ 0.598862577665058, 0.333333333333333, 0.969881675864511 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 102 coordinates: [ 0.598862577665058, 0.666666666666667, 0.969881675864511 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 103 coordinates: [ 0.866701028638748, 0.000000000000000, 0.351253292492399 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 104 coordinates: [ 0.866701028638748, 0.333333333333333, 0.351253292492399 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 105 coordinates: [ 0.866701028638748, 0.666666666666667, 0.351253292492399 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 106 coordinates: [ 0.866701028638748, 0.000000000000000, 0.851253292492399 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 107 coordinates: [ 0.866701028638748, 0.333333333333333, 0.851253292492399 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 108 coordinates: [ 0.866701028638748, 0.666666666666667, 0.851253292492399 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 109 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 110 coordinates: [ 0.500000000000000, 0.333333333333333, 0.250000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 111 coordinates: [ 0.500000000000000, 0.666666666666667, 0.250000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 112 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 113 coordinates: [ 0.500000000000000, 0.333333333333333, 0.750000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 114 coordinates: [ 0.500000000000000, 0.666666666666667, 0.750000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 115 coordinates: [ 0.633298971361252, 0.166666666666667, 0.148746707507601 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 116 coordinates: [ 0.633298971361252, 0.500000000000000, 0.148746707507601 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 117 coordinates: [ 0.633298971361252, 0.833333333333333, 0.148746707507601 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 118 coordinates: [ 0.633298971361252, 0.166666666666667, 0.648746707507601 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 119 coordinates: [ 0.633298971361252, 0.500000000000000, 0.648746707507601 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 120 coordinates: [ 0.633298971361252, 0.833333333333333, 0.648746707507601 ] mass: 79.904000 reduced_to: 85nac: born_effective_charge: - # 1 (Cs) - [ 1.447364540000000, 0.000000000000000, 0.084899151000000 ] - [ 0.000000000000000, 1.187925920000000, 0.000000000000000 ] - [ 0.101655170000000, 0.000000000000000, 1.299071130000000 ] - # 2 (Cs) - [ 1.447364540000000, 0.000000000000000, 0.084899151000000 ] - [ 0.000000000000000, 1.187925920000000, 0.000000000000000 ] - [ 0.101655170000000, 0.000000000000000, 1.299071130000000 ] - # 3 (Li) - [ 0.936886600000000, 0.000000000000000, -0.085726169000000 ] - [ 0.000000000000000, 1.053825940000000, 0.000000000000000 ] - [ -0.111184390000000, 0.000000000000000, 1.013405680000000 ] - # 4 (Li) - [ 0.936886600000000, 0.000000000000000, -0.085726169000000 ] - [ 0.000000000000000, 1.053825940000000, 0.000000000000000 ] - [ -0.111184390000000, 0.000000000000000, 1.013405680000000 ] - # 5 (Li) - [ 1.036307950000000, 0.000000000000000, 0.013291481000000 ] - [ 0.000000000000000, 1.325388920000000, 0.000000000000000 ] - [ -0.023867000000000, 0.000000000000000, 1.180720430000000 ] - # 6 (Br) - [ -1.213032100000000, 0.000000000000000, -0.013370049000000 ] - [ 0.000000000000000, -1.143062500000000, 0.000000000000000 ] - [ 0.010161660000000, 0.000000000000000, -1.192577240000000 ] - # 7 (Br) - [ -1.213032100000000, 0.000000000000000, -0.013370049000000 ] - [ 0.000000000000000, -1.143062500000000, 0.000000000000000 ] - [ 0.010161660000000, 0.000000000000000, -1.192577240000000 ] - # 8 (Br) - [ -1.102623050000000, 0.000000000000000, -0.039527969000000 ] - [ 0.000000000000000, -1.299832530000000, 0.000000000000000 ] - [ -0.046574090000000, 0.000000000000000, -1.031782090000000 ] - # 9 (Br) - [ -1.173499930000000, 0.000000000000000, 0.094158591000000 ] - [ 0.000000000000000, -0.923102580000000, 0.000000000000000 ] - [ 0.115750300000000, 0.000000000000000, -1.356955390000000 ] - # 10 (Br) - [ -1.102623050000000, 0.000000000000000, -0.039527969000000 ] - [ 0.000000000000000, -1.299832530000000, 0.000000000000000 ] - [ -0.046574090000000, 0.000000000000000, -1.031782090000000 ] dielectric_constant: - [ 3.021853200000000, 0.000000000000000, -0.010087330000000 ] - [ 0.000000000000000, 2.986097990000000, 0.000000000000000 ] - [ -0.010089100000000, 0.000000000000000, 3.015857090000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 37, 38, 39, 40 ] - atom: 2 pair_distance: 4.32723265 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 41, 42, 43, 44, 45, 46 ] - atom: 4 pair_distance: 9.92136385 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 47, 48, 49, 50 ] - atom: 5 pair_distance: 10.82397353 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 51, 52, 53, 54, 55, 56 ] - atom: 7 pair_distance: 6.02789647 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 57, 58, 59, 60, 61, 62 ] - atom: 9 pair_distance: 8.58984404 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 63, 64, 65, 66 ] - atom: 10 pair_distance: 5.38492539 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 67, 68, 69, 70, 71, 72 ] - atom: 12 pair_distance: 8.15152171 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 73, 74, 75, 76 ] - atom: 13 pair_distance: 8.04109985 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 77, 78, 79, 80, 81, 82 ] - atom: 15 pair_distance: 10.10490829 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 83, 84, 85, 86 ] - atom: 16 pair_distance: 9.92174774 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 87, 88, 89, 90, 91, 92 ] - atom: 18 pair_distance: 11.65722793 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 93, 94, 95, 96 ] - atom: 19 pair_distance: 5.62167713 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 97, 98, 99, 100 ] - atom: 20 pair_distance: 7.09423683 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 101, 102, 103, 104, 105, 106 ] - atom: 22 pair_distance: 8.92589858 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 107, 108, 109, 110 ] - atom: 23 pair_distance: 9.91950643 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 111, 112, 113, 114, 115, 116 ] - atom: 25 pair_distance: 4.18080688 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 117, 118, 119, 120 ] - atom: 26 pair_distance: 6.01698335 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 121, 122, 123, 124, 125, 126 ] - atom: 28 pair_distance: 8.83987503 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 127, 128, 129, 130 ] - atom: 29 pair_distance: 9.84217115 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 131, 132, 133, 134, 135, 136 ] - atom: 31 pair_distance: 4.48569302 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 137, 138, 139, 140, 141, 142 ] - atom: 33 pair_distance: 7.58757713 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 143, 144, 145, 146 ] - atom: 34 pair_distance: 7.11003122 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 147, 148, 149, 150, 151, 152 ] - atom: 36 pair_distance: 9.38096097 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 153, 154, 155, 156 ] - atom: 37 pair_distance: 4.95975322 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 157, 158, 159, 160, 161, 162 ] - atom: 39 pair_distance: 7.87712110 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 163, 164, 165, 166 ] - atom: 40 pair_distance: 10.25115162 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 167, 168, 169, 170, 171, 172 ] - atom: 42 pair_distance: 11.93884393 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 173, 174, 175, 176 ] - atom: 43 pair_distance: 4.17485080 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 177, 178, 179, 180, 181, 182 ] - atom: 45 pair_distance: 7.40805400 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 183, 184, 185, 186 ] - atom: 46 pair_distance: 9.43294158 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 187, 188, 189, 190, 191, 192 ] - atom: 48 pair_distance: 11.24412165 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 193, 194, 195, 196 ] - atom: 49 pair_distance: 8.41060648 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 197, 198, 199, 200 ] - atom: 50 pair_distance: 9.45850114 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 201, 202, 203, 204, 205, 206 ] - atom: 52 pair_distance: 6.04299049 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 207, 208, 209, 210 ] - atom: 53 pair_distance: 7.43254173 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 211, 212, 213, 214, 215, 216 ] - atom: 55 pair_distance: 4.71478548 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 217, 218, 219, 220 ] - atom: 56 pair_distance: 6.39954253 displacements: - 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[ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 231, 232, 233, 234, 235, 236 ] - atom: 61 pair_distance: 3.65724870 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 237, 238, 239, 240, 241, 242 ] - atom: 63 pair_distance: 7.12919020 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 243, 244, 245, 246 ] - atom: 64 pair_distance: 7.65357993 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 247, 248, 249, 250, 251, 252 ] - atom: 66 pair_distance: 9.79934542 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 253, 254, 255, 256 ] - atom: 67 pair_distance: 8.56469386 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - 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atom: 115 pair_distance: 5.16677594 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 16817, 16818, 16819, 16820 ] - atom: 116 pair_distance: 6.73947446 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0042070937950928, 0.0000000000000000, 0.0090719546845920 ] - [ 0.0042070937950928, 0.0000000000000000, -0.0090719546845920 ] displacement_ids: [ 16821, 16822, 16823, 16824, 16825, 16826 ] - atom: 118 pair_distance: 9.67054253 displacements: - [ 0.0076641465202422, 0.0064234615369176, 0.0000000000000000 ] - [ -0.0076641465202422, -0.0064234615369176, 0.0000000000000000 ] - 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