# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/480fd29f-caa9-4622-923b-53dd2a8a1227/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 Cs2LiAl3F12 / R-3m (166) / materials id 13634](https://mdr.nims.go.jp/datasets/5bf5d35a-305f-438d-a92b-22d35979ca66) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.493317930000003, 2.016868046666664, 5.810301703333328 ] # a - [ -3.493317929999996, 2.016868046666664, 5.810301703333328 ] # b - [ 0.000000000000003, -4.033736093333335, 5.810301703333328 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: F # 2 coordinates: [ 0.308198220000000, 0.308198230000001, 0.929973900000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.654324910000000, 0.071739600000001, 0.071739590000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.071739590000000, 0.654324920000001, 0.071739590000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.928260410000000, 0.345675070000000, 0.928260410000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.345675080000000, 0.928260400000000, 0.928260410000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.071739590000000, 0.071739600000001, 0.654324910000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.929973900000000, 0.308198230000000, 0.308198220000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.308198220000000, 0.929973910000001, 0.308198220000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.691801780000000, 0.070026110000000, 0.691801780000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.691801780000000, 0.691801790000000, 0.070026100000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.070026100000000, 0.691801790000000, 0.691801780000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.928260410000000, 0.928260400000000, 0.345675080000000 ] mass: 18.998403 - symbol: Al # 14 coordinates: [ 1.000000000000000, 0.000000010000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.500000010000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.000000010000000, 0.000000000000000 ] mass: 26.981539 - symbol: Cs # 17 coordinates: [ 0.627844620000000, 0.627844630000001, 0.627844620000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.372155370000000, 0.372155380000000, 0.372155370000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.143130402104569, 0.082636376208211, 0.057369367436135 ] # a* - [ -0.143130402104569, 0.082636376208211, 0.057369367436136 ] # b* - [ 0.000000000000000, -0.165272752416422, 0.057369367436135 ] # c*unit_cell: lattice: - [ 6.986635860000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.493317930000000, 6.050604140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.430905110000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.126074770000000, 0.252149550000000, 0.182123450000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.388390210000000, 0.194195110000000, 0.265934700000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.805804890000000, 0.194195110000000, 0.265934700000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.860861780000000, 0.139138220000000, 0.067398630000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.278276450000000, 0.139138220000000, 0.067398630000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.805804890000000, 0.611609790000000, 0.265934700000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.747850450000000, 0.873925230000000, 0.182123450000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.126074770000000, 0.873925230000000, 0.182123450000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.540591890000000, 0.459408110000000, 0.151209890000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.540591890000000, 0.081183790000000, 0.151209890000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.918816210000000, 0.459408110000000, 0.151209890000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.860861780000000, 0.721723550000000, 0.067398630000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.792741440000000, 0.585482880000000, 0.515456780000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.055056880000000, 0.527528440000000, 0.599268030000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.472471560000000, 0.527528440000000, 0.599268030000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.527528440000000, 0.472471560000000, 0.400731970000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 20 coordinates: [ 0.944943120000000, 0.472471560000000, 0.400731970000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 21 coordinates: [ 0.472471560000000, 0.944943120000000, 0.599268030000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 22 coordinates: [ 0.414517120000000, 0.207258560000000, 0.515456780000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 23 coordinates: [ 0.792741440000000, 0.207258560000000, 0.515456780000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 24 coordinates: [ 0.207258560000000, 0.792741440000000, 0.484543220000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 25 coordinates: [ 0.207258560000000, 0.414517120000000, 0.484543220000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 26 coordinates: [ 0.585482880000000, 0.792741440000000, 0.484543220000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 27 coordinates: [ 0.527528440000000, 0.055056880000000, 0.400731970000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 28 coordinates: [ 0.459408110000000, 0.918816210000000, 0.848790110000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 29 coordinates: [ 0.721723550000000, 0.860861780000000, 0.932601370000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 30 coordinates: [ 0.139138220000000, 0.860861780000000, 0.932601370000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 31 coordinates: [ 0.194195110000000, 0.805804890000000, 0.734065300000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 32 coordinates: [ 0.611609790000000, 0.805804890000000, 0.734065300000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 33 coordinates: [ 0.139138220000000, 0.278276450000000, 0.932601370000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 34 coordinates: [ 0.081183790000000, 0.540591890000000, 0.848790110000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 35 coordinates: [ 0.459408110000000, 0.540591890000000, 0.848790110000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 36 coordinates: [ 0.873925230000000, 0.126074770000000, 0.817876550000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 37 coordinates: [ 0.873925230000000, 0.747850450000000, 0.817876550000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 38 coordinates: [ 0.252149550000000, 0.126074770000000, 0.817876550000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 39 coordinates: [ 0.194195110000000, 0.388390210000000, 0.734065300000000 ] mass: 18.998403 reduced_to: 15 - symbol: Al # 40 coordinates: [ 0.833333330000000, 0.666666670000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 40 - symbol: Al # 41 coordinates: [ 0.833333330000000, 0.166666670000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 42 coordinates: [ 0.333333330000000, 0.166666670000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 42 - symbol: Al # 43 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 40 - symbol: Al # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 45 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 42 - symbol: Al # 46 coordinates: [ 0.166666670000000, 0.333333330000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 40 - symbol: Al # 47 coordinates: [ 0.166666670000000, 0.833333330000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 48 coordinates: [ 0.666666670000000, 0.833333330000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 42 - symbol: Cs # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.294511290000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.038822040000000 ] mass: 132.905452 reduced_to: 50 - symbol: Cs # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.627844620000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.372155380000000 ] mass: 132.905452 reduced_to: 50 - symbol: Cs # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.961177960000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.705488710000000 ] mass: 132.905452 reduced_to: 50supercell: lattice: - [ 6.986635860000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.493317930000000, 6.050604140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.430905110000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.126074770000000, 0.252149550000000, 0.182123450000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.388390210000000, 0.194195110000000, 0.265934700000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.805804890000000, 0.194195110000000, 0.265934700000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.860861780000000, 0.139138220000000, 0.067398630000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.278276450000000, 0.139138220000000, 0.067398630000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.805804890000000, 0.611609790000000, 0.265934700000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.747850450000000, 0.873925230000000, 0.182123450000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.126074770000000, 0.873925230000000, 0.182123450000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.540591890000000, 0.459408110000000, 0.151209890000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.540591890000000, 0.081183790000000, 0.151209890000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.918816210000000, 0.459408110000000, 0.151209890000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.860861780000000, 0.721723550000000, 0.067398630000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.792741440000000, 0.585482880000000, 0.515456780000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.055056880000000, 0.527528440000000, 0.599268030000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.472471560000000, 0.527528440000000, 0.599268030000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.527528440000000, 0.472471560000000, 0.400731970000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 20 coordinates: [ 0.944943120000000, 0.472471560000000, 0.400731970000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 21 coordinates: [ 0.472471560000000, 0.944943120000000, 0.599268030000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 22 coordinates: [ 0.414517120000000, 0.207258560000000, 0.515456780000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 23 coordinates: [ 0.792741440000000, 0.207258560000000, 0.515456780000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 24 coordinates: [ 0.207258560000000, 0.792741440000000, 0.484543220000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 25 coordinates: [ 0.207258560000000, 0.414517120000000, 0.484543220000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 26 coordinates: [ 0.585482880000000, 0.792741440000000, 0.484543220000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 27 coordinates: [ 0.527528440000000, 0.055056880000000, 0.400731970000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 28 coordinates: [ 0.459408110000000, 0.918816210000000, 0.848790110000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 29 coordinates: [ 0.721723550000000, 0.860861780000000, 0.932601370000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 30 coordinates: [ 0.139138220000000, 0.860861780000000, 0.932601370000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 31 coordinates: [ 0.194195110000000, 0.805804890000000, 0.734065300000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 32 coordinates: [ 0.611609790000000, 0.805804890000000, 0.734065300000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 33 coordinates: [ 0.139138220000000, 0.278276450000000, 0.932601370000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 34 coordinates: [ 0.081183790000000, 0.540591890000000, 0.848790110000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 35 coordinates: [ 0.459408110000000, 0.540591890000000, 0.848790110000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 36 coordinates: [ 0.873925230000000, 0.126074770000000, 0.817876550000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 37 coordinates: [ 0.873925230000000, 0.747850450000000, 0.817876550000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 38 coordinates: [ 0.252149550000000, 0.126074770000000, 0.817876550000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 39 coordinates: [ 0.194195110000000, 0.388390210000000, 0.734065300000000 ] mass: 18.998403 reduced_to: 15 - symbol: Al # 40 coordinates: [ 0.833333330000000, 0.666666670000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 40 - symbol: Al # 41 coordinates: [ 0.833333330000000, 0.166666670000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 42 coordinates: [ 0.333333330000000, 0.166666670000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 42 - symbol: Al # 43 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 40 - symbol: Al # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 45 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 42 - symbol: Al # 46 coordinates: [ 0.166666670000000, 0.333333330000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 40 - symbol: Al # 47 coordinates: [ 0.166666670000000, 0.833333330000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 48 coordinates: [ 0.666666670000000, 0.833333330000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 42 - symbol: Cs # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.294511290000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.038822040000000 ] mass: 132.905452 reduced_to: 50 - symbol: Cs # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.627844620000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.372155380000000 ] mass: 132.905452 reduced_to: 50 - symbol: Cs # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.961177960000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.705488710000000 ] mass: 132.905452 reduced_to: 50displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0245863500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001113500000000, 0.0000003200000000, 0.0000002700000000 ] - [ 0.0001113500000000, -0.0000003200000000, -0.0000002700000000 ] - [ 0.0027559500000000, 0.0000496800000000, -0.0000313100000000 ] - [ -0.0001536200000000, -0.0000998700000000, -0.0002410700000000 ] - [ 0.0000113000000000, 0.0000048900000000, 0.0003898600000000 ] - [ 0.0022047000000000, 0.0008139900000000, 0.0028270900000000 ] - [ 0.0026119900000000, -0.0005884500000000, -0.0027849600000000 ] - [ 0.0000196200000000, 0.0000933400000000, 0.0000753700000000 ] - [ 0.0004665600000000, -0.0013149000000000, 0.0010297300000000 ] - [ 0.0005642300000000, 0.0012722200000000, -0.0010866900000000 ] - [ -0.0008485900000000, -0.0016169100000000, -0.0009924300000000 ] - [ -0.0036347600000000, -0.0000518800000000, 0.0000270900000000 ] - [ -0.0007507400000000, 0.0016566800000000, 0.0010532100000000 ] - [ 0.0036236700000000, -0.0000889000000000, -0.0000720100000000 ] - [ 0.0000010200000000, 0.0000501000000000, -0.0000283800000000 ] - [ -0.0000852900000000, -0.0000374900000000, 0.0000955100000000 ] - [ 0.0000801700000000, -0.0000571800000000, 0.0000534600000000 ] - [ -0.0000852900000000, 0.0000374900000000, -0.0000955100000000 ] - [ 0.0000801700000000, 0.0000571800000000, -0.0000534600000000 ] - [ -0.0000195900000000, 0.0000934900000000, 0.0000745400000000 ] - [ -0.0000426700000000, -0.0000244800000000, -0.0000325800000000 ] - [ 0.0000468500000000, -0.0000257400000000, -0.0000254700000000 ] - [ -0.0000426700000000, 0.0000244800000000, 0.0000325800000000 ] - [ 0.0000010200000000, -0.0000501000000000, 0.0000283800000000 ] - [ 0.0000468500000000, 0.0000257400000000, 0.0000254700000000 ] - [ -0.0000195900000000, -0.0000934900000000, -0.0000745400000000 ] - [ -0.0036347600000000, 0.0000518800000000, -0.0000270900000000 ] - [ 0.0022047000000000, -0.0008139900000000, -0.0028270900000000 ] - [ 0.0026119900000000, 0.0005884500000000, 0.0027849600000000 ] - [ -0.0001536200000000, 0.0000998700000000, 0.0002410700000000 ] - [ 0.0000113000000000, -0.0000048900000000, -0.0003898600000000 ] - [ 0.0036236700000000, 0.0000889000000000, 0.0000720100000000 ] - [ -0.0008485900000000, 0.0016169100000000, 0.0009924300000000 ] - [ -0.0007507400000000, -0.0016566800000000, -0.0010532100000000 ] - [ 0.0004665600000000, 0.0013149000000000, -0.0010297300000000 ] - [ 0.0027559500000000, -0.0000496800000000, 0.0000313100000000 ] - [ 0.0005642300000000, -0.0012722200000000, 0.0010866900000000 ] - [ 0.0000196200000000, -0.0000933400000000, -0.0000753700000000 ] - [ -0.0006101000000000, 0.0000065800000000, -0.0000224000000000 ] - [ 0.0012624700000000, -0.0010777000000000, -0.0073818600000000 ] - [ 0.0012565200000000, 0.0010811500000000, 0.0073898200000000 ] - [ 0.0000021200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000044300000000, 0.0000037800000000, 0.0000258200000000 ] - [ -0.0000044300000000, -0.0000037800000000, -0.0000258200000000 ] - [ -0.0006101000000000, -0.0000065800000000, 0.0000224000000000 ] - [ 0.0012565200000000, -0.0010811500000000, -0.0073898200000000 ] - [ 0.0012624700000000, 0.0010777000000000, 0.0073818600000000 ] - [ 0.0000617100000000, 0.0000003000000000, 0.0001658100000000 ] - [ 0.0034422600000000, -0.0000162500000000, -0.0001634300000000 ] - [ -0.0000784400000000, 0.0000005200000000, 0.0001657100000000 ] - [ -0.0000784400000000, -0.0000005200000000, -0.0001657100000000 ] - [ 0.0034422600000000, 0.0000162500000000, 0.0001634300000000 ] - [ 0.0000617100000000, -0.0000003000000000, -0.0001658100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0296956100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014896600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014897200000000 ] - [ 0.0000000000000000, -0.0008211600000000, -0.0014659400000000 ] - [ -0.0003017400000000, -0.0001742100000000, -0.0015038300000000 ] - [ 0.0003017400000000, -0.0001742100000000, -0.0015038300000000 ] - [ 0.0012723400000000, -0.0007345900000000, 0.0041903000000000 ] - [ -0.0012723400000000, -0.0007345900000000, 0.0041903000000000 ] - [ 0.0000000000000000, 0.0003484200000000, -0.0015038300000000 ] - [ 0.0007111400000000, 0.0004105800000000, -0.0014659400000000 ] - [ -0.0007111400000000, 0.0004105800000000, -0.0014659400000000 ] - [ 0.0003245600000000, -0.0001873800000000, -0.0007289100000000 ] - [ 0.0000000000000000, 0.0003747600000000, -0.0007289100000000 ] - [ -0.0003245600000000, -0.0001873800000000, -0.0007289100000000 ] - [ 0.0000000000000000, 0.0014691700000000, 0.0041903000000000 ] - [ 0.0000000000000000, -0.0000313000000000, -0.0010646800000000 ] - [ -0.0001080600000000, -0.0000623900000000, -0.0014976700000000 ] - [ 0.0001080600000000, -0.0000623900000000, -0.0014976700000000 ] - [ -0.0000545200000000, 0.0000314700000000, -0.0016476700000000 ] - [ 0.0000545200000000, 0.0000314700000000, -0.0016476700000000 ] - [ 0.0000000000000000, 0.0001247700000000, -0.0014976700000000 ] - [ 0.0000271000000000, 0.0000156500000000, -0.0010646800000000 ] - [ -0.0000271000000000, 0.0000156500000000, -0.0010646800000000 ] - [ -0.0001155600000000, 0.0000667200000000, -0.0010076800000000 ] - [ 0.0000000000000000, -0.0001334300000000, -0.0010076800000000 ] - [ 0.0001155600000000, 0.0000667200000000, -0.0010076800000000 ] - [ 0.0000000000000000, -0.0000629500000000, -0.0016476700000000 ] - [ 0.0000000000000000, 0.0004775600000000, -0.0007958400000000 ] - [ -0.0015717600000000, -0.0009074600000000, 0.0041858000000000 ] - [ 0.0015717600000000, -0.0009074600000000, 0.0041858000000000 ] - [ 0.0001378100000000, -0.0000795600000000, -0.0016547700000000 ] - [ -0.0001378100000000, -0.0000795600000000, -0.0016547700000000 ] - [ 0.0000000000000000, 0.0018149100000000, 0.0041858000000000 ] - [ -0.0004135800000000, -0.0002387800000000, -0.0007958400000000 ] - [ 0.0004135800000000, -0.0002387800000000, -0.0007958400000000 ] - [ -0.0007914600000000, 0.0004569500000000, -0.0014066000000000 ] - [ 0.0000000000000000, -0.0009139000000000, -0.0014066000000000 ] - [ 0.0007914600000000, 0.0004569500000000, -0.0014066000000000 ] - [ 0.0000000000000000, 0.0001591300000000, -0.0016547700000000 ] - [ 0.0000000000000000, -0.0034885800000000, 0.0055303700000000 ] - [ -0.0030211900000000, 0.0017442900000000, 0.0055303700000000 ] - [ 0.0030211900000000, 0.0017442900000000, 0.0055303700000000 ] - [ 0.0000000000000000, -0.0000016200000000, 0.0035685100000000 ] - [ -0.0000014000000000, 0.0000008100000000, 0.0035685100000000 ] - [ 0.0000014000000000, 0.0000008100000000, 0.0035685100000000 ] - [ 0.0000000000000000, -0.0034409900000000, 0.0055357900000000 ] - [ -0.0029799800000000, 0.0017204900000000, 0.0055357900000000 ] - [ 0.0029799800000000, 0.0017204900000000, 0.0055357900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017181000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0055637200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020046200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016769900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052211400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013897900000000 ]- atom: 4 displacement: [ -0.0050000000010854, 0.0086602540372177, 0.0000000000000000 ] forces: - [ -0.0013721600000000, -0.0002046700000000, -0.0007550500000000 ] - [ 0.0018139800000000, 0.0001285700000000, 0.0003714700000000 ] - [ 0.0000003000000000, 0.0000011600000000, -0.0000725900000000 ] - [ 0.0923385800000000, -0.0448856700000000, -0.0086367800000000 ] - [ -0.0113380000000000, -0.0011881800000000, -0.0086931200000000 ] - [ -0.0072157800000000, -0.0046890700000000, 0.0062103500000000 ] - [ -0.0001814700000000, -0.0041302100000000, -0.0028670700000000 ] - [ -0.0066588500000000, 0.0007145400000000, 0.0108220200000000 ] - [ -0.0004262300000000, 0.0013015300000000, -0.0000988500000000 ] - [ 0.0055007000000000, 0.0047676600000000, -0.0001349800000000 ] - [ -0.0067739900000000, 0.0169115000000000, 0.0002402300000000 ] - [ -0.0006272400000000, -0.0027821900000000, 0.0001112100000000 ] - [ -0.0038188700000000, -0.0007367900000000, -0.0000261300000000 ] - [ -0.0174540100000000, 0.0107161000000000, -0.0030556100000000 ] - [ -0.0001577300000000, 0.0014295700000000, 0.0001840200000000 ] - [ -0.0000827900000000, 0.0000803600000000, 0.0000225000000000 ] - [ -0.0000830100000000, -0.0000477600000000, 0.0001641100000000 ] - [ 0.0000896700000000, -0.0000527800000000, 0.0001476600000000 ] - [ 0.0000746900000000, -0.0002130300000000, -0.0002651800000000 ] - [ -0.0001120000000000, 0.0001077300000000, 0.0003291400000000 ] - [ -0.0000010200000000, 0.0000979400000000, 0.0001585700000000 ] - [ -0.0000995700000000, 0.0000105000000000, 0.0000108400000000 ] - [ 0.0000694000000000, -0.0000699100000000, 0.0000575300000000 ] - [ -0.0000850200000000, 0.0000833300000000, 0.0001455700000000 ] - [ 0.0000958000000000, -0.0001156200000000, 0.0000992300000000 ] - [ 0.0001457900000000, 0.0000109600000000, 0.0000846100000000 ] - [ -0.0003384700000000, 0.0003311200000000, 0.0002009800000000 ] - [ -0.0000831100000000, 0.0000808500000000, -0.0000086200000000 ] - [ 0.0001198400000000, -0.0000492300000000, -0.0001279400000000 ] - [ -0.0000626700000000, 0.0002320900000000, 0.0004153100000000 ] - [ -0.0000920000000000, 0.0000524900000000, 0.0000028500000000 ] - [ 0.0000873800000000, 0.0000478300000000, -0.0000131900000000 ] - [ 0.0002323700000000, -0.0000914000000000, 0.0002048000000000 ] - [ -0.0000990500000000, -0.0000179400000000, 0.0000362800000000 ] - [ 0.0000431400000000, -0.0000838100000000, -0.0000204200000000 ] - [ -0.0000282900000000, 0.0000677400000000, 0.0000606500000000 ] - [ 0.0000741000000000, -0.0000530900000000, 0.0000777300000000 ] - [ 0.0000524800000000, -0.0000018100000000, 0.0001045600000000 ] - [ 0.0000015600000000, -0.0001005500000000, -0.0000031000000000 ] - [ 0.0013732500000000, -0.0093398500000000, -0.0015655300000000 ] - [ -0.0103115000000000, 0.0113113600000000, 0.0003655300000000 ] - [ -0.0339510900000000, 0.0209156800000000, 0.0049364300000000 ] - [ 0.0000119600000000, -0.0000584900000000, -0.0003356500000000 ] - [ -0.0000875800000000, 0.0000623900000000, -0.0000412900000000 ] - [ 0.0000253600000000, 0.0000117200000000, -0.0004517400000000 ] - [ -0.0000068700000000, 0.0000610000000000, -0.0001740700000000 ] - [ 0.0000831700000000, -0.0000448800000000, -0.0003063500000000 ] - [ -0.0000295800000000, -0.0000055100000000, 0.0000517500000000 ] - [ -0.0001982600000000, 0.0001509400000000, 0.0007411500000000 ] - [ -0.0002617400000000, -0.0010104400000000, 0.0007279800000000 ] - [ -0.0000028400000000, 0.0000005500000000, 0.0001001200000000 ] - [ -0.0009085100000000, 0.0000951600000000, 0.0006020300000000 ] - [ 0.0007117000000000, 0.0001924600000000, 0.0001182900000000 ] - [ 0.0000040800000000, -0.0000019000000000, -0.0002522700000000 ]- atom: 4 displacement: [ 0.0050000000010854, -0.0086602540372177, 0.0000000000000000 ] forces: - [ 0.0013832200000000, 0.0001958500000000, 0.0007467900000000 ] - [ -0.0018213400000000, -0.0001224200000000, -0.0003668800000000 ] - [ 0.0000007500000000, -0.0000015000000000, 0.0000707200000000 ] - [ -0.0948852000000000, 0.0456173600000000, 0.0089821000000000 ] - [ 0.0112603500000000, 0.0011487700000000, 0.0089273400000000 ] - [ 0.0074500200000000, 0.0045312800000000, -0.0060786000000000 ] - [ 0.0001009600000000, 0.0042414800000000, 0.0028248800000000 ] - [ 0.0068493800000000, -0.0005799400000000, -0.0110574400000000 ] - [ 0.0004110500000000, -0.0011177000000000, 0.0002547000000000 ] - [ -0.0056378800000000, -0.0047859700000000, 0.0000736800000000 ] - [ 0.0070668100000000, -0.0173507800000000, -0.0003026000000000 ] - [ 0.0004585500000000, 0.0027979200000000, -0.0000471100000000 ] - [ 0.0038527800000000, 0.0006374500000000, 0.0000786200000000 ] - [ 0.0171748700000000, -0.0105298900000000, 0.0030185800000000 ] - [ 0.0001423400000000, -0.0016098400000000, -0.0003381800000000 ] - [ 0.0000813100000000, 0.0000196000000000, -0.0000796600000000 ] - [ -0.0000788500000000, -0.0000444900000000, -0.0000154200000000 ] - [ 0.0000787400000000, -0.0000444300000000, 0.0000030700000000 ] - [ -0.0002400200000000, 0.0003086700000000, 0.0001192700000000 ] - [ 0.0002740800000000, -0.0000184000000000, -0.0004783300000000 ] - [ 0.0000001500000000, 0.0000888100000000, -0.0000100000000000 ] - [ 0.0000115700000000, -0.0000590600000000, -0.0000698300000000 ] - [ 0.0000233200000000, 0.0000170600000000, -0.0001140600000000 ] - [ -0.0000056500000000, -0.0000311200000000, -0.0000874800000000 ] - [ -0.0000928500000000, 0.0000155800000000, -0.0000410900000000 ] - [ -0.0000569200000000, 0.0000369000000000, -0.0000237800000000 ] - [ 0.0003420900000000, -0.0005128300000000, -0.0003488200000000 ] - [ 0.0000810700000000, 0.0000202900000000, -0.0000481300000000 ] - [ -0.0002814000000000, -0.0000409200000000, 0.0002719200000000 ] - [ 0.0002314200000000, -0.0003294300000000, -0.0002727400000000 ] - [ -0.0000751300000000, 0.0000447800000000, -0.0001513100000000 ] - [ 0.0000760200000000, 0.0000441200000000, -0.0001358700000000 ] - [ -0.0002343800000000, 0.0002778300000000, -0.0000604000000000 ] - [ 0.0000120400000000, -0.0000300200000000, -0.0000960300000000 ] - [ 0.0000473300000000, 0.0000316800000000, -0.0000372500000000 ] - [ -0.0000625300000000, -0.0000148300000000, -0.0000034300000000 ] - [ -0.0000713300000000, -0.0000469000000000, -0.0000197900000000 ] - [ 0.0000342300000000, 0.0000492600000000, -0.0000433200000000 ] - [ 0.0000009500000000, -0.0000863300000000, -0.0001459100000000 ] - [ -0.0012637800000000, 0.0093339000000000, 0.0015639900000000 ] - [ 0.0101920100000000, -0.0113681600000000, -0.0003775800000000 ] - [ 0.0365134400000000, -0.0213311600000000, -0.0053430400000000 ] - [ -0.0000111000000000, 0.0000576400000000, 0.0003312000000000 ] - [ 0.0000879000000000, -0.0000621600000000, 0.0000364100000000 ] - [ -0.0000239600000000, -0.0000115000000000, 0.0004485600000000 ] - [ 0.0000067000000000, -0.0000614400000000, 0.0001755900000000 ] - [ -0.0000825100000000, 0.0000448900000000, 0.0003114300000000 ] - [ 0.0000300800000000, 0.0000064400000000, -0.0000500000000000 ] - [ 0.0001944600000000, -0.0001017700000000, -0.0003726800000000 ] - [ 0.0002542500000000, 0.0010156600000000, -0.0010565100000000 ] - [ 0.0000026800000000, 0.0000001400000000, 0.0002285600000000 ] - [ 0.0009160000000000, -0.0001031900000000, -0.0009248000000000 ] - [ -0.0007155100000000, -0.0001880800000000, 0.0002105200000000 ] - [ -0.0000026000000000, 0.0000009300000000, -0.0000798600000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0012203000000000, -0.0014394100000000 ] - [ 0.0000000000000000, -0.0011821800000000, -0.0007595800000000 ] - [ 0.0000000000000000, 0.0000036100000000, -0.0010399100000000 ] - [ 0.0000000000000000, -0.0101278700000000, -0.0539018900000000 ] - [ 0.0126570600000000, -0.0019541200000000, 0.0038219100000000 ] - [ -0.0126570600000000, -0.0019541200000000, 0.0038219100000000 ] - [ 0.0114028900000000, 0.0049627600000000, 0.0099720100000000 ] - [ -0.0114028900000000, 0.0049627600000000, 0.0099720100000000 ] - [ 0.0000000000000000, 0.0004110600000000, -0.0021755500000000 ] - [ 0.0000764900000000, -0.0003683000000000, -0.0038703800000000 ] - [ -0.0000764900000000, -0.0003683000000000, -0.0038703800000000 ] - [ -0.0030968200000000, -0.0018272300000000, -0.0031259900000000 ] - [ 0.0000000000000000, -0.0001098100000000, -0.0032040100000000 ] - [ 0.0030968200000000, -0.0018272300000000, -0.0031259900000000 ] - [ 0.0000000000000000, 0.0004316700000000, -0.0015457000000000 ] - [ 0.0000000000000000, 0.0000725200000000, 0.0006683600000000 ] - [ -0.0000704300000000, -0.0000413900000000, 0.0011664000000000 ] - [ 0.0000704300000000, -0.0000413900000000, 0.0011664000000000 ] - [ -0.0000479600000000, 0.0002223800000000, 0.0007923100000000 ] - [ 0.0000479600000000, 0.0002223800000000, 0.0007923100000000 ] - [ 0.0000000000000000, 0.0000790400000000, 0.0011767300000000 ] - [ -0.0001106400000000, 0.0000038600000000, 0.0006956700000000 ] - [ 0.0001106400000000, 0.0000038600000000, 0.0006956700000000 ] - [ 0.0000097800000000, -0.0000786300000000, 0.0007561800000000 ] - [ 0.0000000000000000, 0.0000319800000000, 0.0007136200000000 ] - [ -0.0000097800000000, -0.0000786300000000, 0.0007561800000000 ] - [ 0.0000000000000000, -0.0001044500000000, 0.0013067700000000 ] - [ 0.0000000000000000, 0.0001076000000000, 0.0006692000000000 ] - [ -0.0000579400000000, 0.0002079200000000, 0.0011507500000000 ] - [ 0.0000579400000000, 0.0002079200000000, 0.0011507500000000 ] - [ -0.0000939100000000, 0.0000540700000000, 0.0010215100000000 ] - [ 0.0000939100000000, 0.0000540700000000, 0.0010215100000000 ] - [ 0.0000000000000000, -0.0001497400000000, 0.0014161600000000 ] - [ -0.0000826400000000, -0.0000992000000000, 0.0006959900000000 ] - [ 0.0000826400000000, -0.0000992000000000, 0.0006959900000000 ] - [ 0.0000310600000000, 0.0000295900000000, 0.0007732400000000 ] - [ 0.0000000000000000, 0.0000079800000000, 0.0007534100000000 ] - [ -0.0000310600000000, 0.0000295900000000, 0.0007732400000000 ] - [ 0.0000000000000000, -0.0001083500000000, 0.0010290800000000 ] - [ 0.0000000000000000, 0.0009475800000000, 0.0060558400000000 ] - [ 0.0072412900000000, 0.0028754900000000, 0.0200524200000000 ] - [ -0.0072412900000000, 0.0028754900000000, 0.0200524200000000 ] - [ 0.0000000000000000, 0.0000343400000000, -0.0026135100000000 ] - [ -0.0000105500000000, 0.0000082600000000, -0.0023287400000000 ] - [ 0.0000105500000000, 0.0000082600000000, -0.0023287400000000 ] - [ 0.0000000000000000, 0.0000805200000000, -0.0026391800000000 ] - [ 0.0000273500000000, -0.0000270200000000, -0.0024346600000000 ] - [ -0.0000273500000000, -0.0000270200000000, -0.0024346600000000 ] - [ 0.0000000000000000, 0.0007193600000000, 0.0019172200000000 ] - [ 0.0000000000000000, 0.0005334000000000, 0.0002193000000000 ] - [ 0.0000000000000000, -0.0000007500000000, -0.0010698700000000 ] - [ 0.0000000000000000, 0.0010676300000000, -0.0017070700000000 ] - [ 0.0000000000000000, 0.0005396000000000, -0.0007214700000000 ] - [ 0.0000000000000000, -0.0000013100000000, -0.0013858100000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0012227900000000, 0.0014346300000000 ] - [ 0.0000000000000000, 0.0011796500000000, 0.0007667400000000 ] - [ 0.0000000000000000, -0.0000041500000000, 0.0010390400000000 ] - [ 0.0000000000000000, 0.0102121000000000, 0.0537106200000000 ] - [ -0.0126530200000000, 0.0018310000000000, -0.0036436600000000 ] - [ 0.0126530200000000, 0.0018310000000000, -0.0036436600000000 ] - [ -0.0117865900000000, -0.0049693200000000, -0.0103042100000000 ] - [ 0.0117865900000000, -0.0049693200000000, -0.0103042100000000 ] - [ 0.0000000000000000, -0.0002223700000000, 0.0023101000000000 ] - [ -0.0001317300000000, 0.0003784100000000, 0.0038087400000000 ] - [ 0.0001317300000000, 0.0003784100000000, 0.0038087400000000 ] - [ 0.0029755500000000, 0.0018625200000000, 0.0031990700000000 ] - [ 0.0000000000000000, 0.0000107500000000, 0.0032620000000000 ] - [ -0.0029755500000000, 0.0018625200000000, 0.0031990700000000 ] - [ 0.0000000000000000, -0.0006211900000000, 0.0014171300000000 ] - [ 0.0000000000000000, 0.0000252100000000, -0.0007253700000000 ] - [ -0.0000927400000000, -0.0000521400000000, -0.0010130000000000 ] - [ 0.0000927400000000, -0.0000521400000000, -0.0010130000000000 ] - [ -0.0001140800000000, -0.0001293100000000, -0.0009429300000000 ] - [ 0.0001140800000000, -0.0001293100000000, -0.0009429300000000 ] - [ 0.0000000000000000, 0.0001057500000000, -0.0010248000000000 ] - [ 0.0000224800000000, -0.0000531500000000, -0.0007537600000000 ] - [ -0.0000224800000000, -0.0000531500000000, -0.0007537600000000 ] - [ -0.0000968400000000, 0.0001270100000000, -0.0006953700000000 ] - [ 0.0000000000000000, -0.0001288000000000, -0.0006537200000000 ] - [ 0.0000968400000000, 0.0001270100000000, -0.0006953700000000 ] - [ 0.0000000000000000, -0.0000777700000000, -0.0014551000000000 ] - [ 0.0000000000000000, -0.0000091000000000, -0.0007227400000000 ] - [ -0.0001049500000000, -0.0003031500000000, -0.0010020400000000 ] - [ 0.0001049500000000, -0.0003031500000000, -0.0010020400000000 ] - [ -0.0000688500000000, 0.0000390500000000, -0.0011680100000000 ] - [ 0.0000688500000000, 0.0000390500000000, -0.0011680100000000 ] - [ 0.0000000000000000, 0.0003353400000000, -0.0012690500000000 ] - [ -0.0000042400000000, 0.0000505200000000, -0.0007515300000000 ] - [ 0.0000042400000000, 0.0000505200000000, -0.0007515300000000 ] - [ -0.0001181800000000, 0.0000193100000000, -0.0007092100000000 ] - [ 0.0000000000000000, -0.0001062700000000, -0.0006907100000000 ] - [ 0.0001181800000000, 0.0000193100000000, -0.0007092100000000 ] - [ 0.0000000000000000, -0.0000756000000000, -0.0011755700000000 ] - [ 0.0000000000000000, -0.0009572600000000, -0.0060510800000000 ] - [ -0.0071215000000000, -0.0028042800000000, -0.0198881300000000 ] - [ 0.0071215000000000, -0.0028042800000000, -0.0198881300000000 ] - [ 0.0000000000000000, -0.0000347900000000, 0.0026117900000000 ] - [ 0.0000105200000000, -0.0000080600000000, 0.0023280300000000 ] - [ -0.0000105200000000, -0.0000080600000000, 0.0023280300000000 ] - [ 0.0000000000000000, -0.0000820600000000, 0.0026423900000000 ] - [ -0.0000280900000000, 0.0000277900000000, 0.0024379800000000 ] - [ 0.0000280900000000, 0.0000277900000000, 0.0024379800000000 ] - [ 0.0000000000000000, -0.0006776900000000, -0.0015543400000000 ] - [ 0.0000000000000000, -0.0005215600000000, -0.0005644100000000 ] - [ 0.0000000000000000, 0.0000014400000000, 0.0013987300000000 ] - [ 0.0000000000000000, -0.0010646800000000, 0.0013853000000000 ] - [ 0.0000000000000000, -0.0005424400000000, 0.0010482800000000 ] - [ 0.0000000000000000, 0.0000003400000000, 0.0010561900000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000734000000000, -0.0000520400000000, -0.0002218800000000 ] - [ 0.0025164400000000, -0.0006354800000000, -0.0013200700000000 ] - [ -0.0000028000000000, 0.0000094000000000, -0.0000300900000000 ] - [ 0.0184980800000000, -0.0022060500000000, 0.0124761900000000 ] - [ -0.0467635700000000, -0.0076519800000000, -0.0246901700000000 ] - [ 0.0085737900000000, -0.0002605000000000, -0.0012488400000000 ] - [ 0.0015780500000000, 0.0005741500000000, 0.0003707600000000 ] - [ -0.0011036300000000, 0.0001042100000000, 0.0007343800000000 ] - [ 0.0012209600000000, 0.0044708200000000, -0.0006638700000000 ] - [ 0.0012160600000000, 0.0002087600000000, -0.0003111800000000 ] - [ -0.0002374500000000, 0.0075031900000000, 0.0046674800000000 ] - [ -0.0036151500000000, 0.0011806500000000, -0.0014275200000000 ] - [ 0.0068907500000000, -0.0038923800000000, -0.0116304500000000 ] - [ 0.0014272400000000, 0.0006618000000000, -0.0004307900000000 ] - [ 0.0002989300000000, 0.0001655300000000, 0.0001693600000000 ] - [ -0.0000554400000000, 0.0002494000000000, -0.0000050800000000 ] - [ -0.0000638100000000, -0.0000382600000000, 0.0001208000000000 ] - [ 0.0000636400000000, -0.0000249900000000, 0.0001057900000000 ] - [ -0.0010164600000000, 0.0004325200000000, 0.0004232100000000 ] - [ 0.0006881900000000, 0.0004713300000000, 0.0006237600000000 ] - [ 0.0000126700000000, 0.0000519600000000, 0.0001615700000000 ] - [ -0.0003203500000000, 0.0000867600000000, 0.0001802400000000 ] - [ 0.0003623800000000, 0.0000450900000000, 0.0002052700000000 ] - [ -0.0003496000000000, -0.0001020800000000, 0.0001656500000000 ] - [ 0.0000380600000000, -0.0002518300000000, -0.0000035600000000 ] - [ 0.0005784600000000, -0.0000624500000000, 0.0000430600000000 ] - [ 0.0008598500000000, -0.0015198500000000, 0.0033964700000000 ] - [ -0.0000050300000000, 0.0000465000000000, -0.0000148500000000 ] - [ -0.0000642700000000, -0.0000392000000000, 0.0001117800000000 ] - [ 0.0000644400000000, -0.0000273700000000, 0.0001315200000000 ] - [ -0.0000920900000000, 0.0000518400000000, -0.0000528100000000 ] - [ 0.0000892200000000, 0.0000483600000000, -0.0000545900000000 ] - [ 0.0000116600000000, 0.0000517800000000, 0.0001172300000000 ] - [ -0.0000398600000000, -0.0000222200000000, -0.0000159900000000 ] - [ 0.0000386700000000, -0.0000271800000000, -0.0000168000000000 ] - [ -0.0000380800000000, 0.0000252600000000, 0.0000438000000000 ] - [ 0.0000041500000000, -0.0000423700000000, 0.0000438800000000 ] - [ 0.0000367400000000, 0.0000196900000000, 0.0000475200000000 ] - [ 0.0000014100000000, -0.0001022100000000, -0.0000569200000000 ] - [ -0.0019343100000000, -0.0033792600000000, 0.0017616100000000 ] - [ -0.0113526300000000, -0.0022639600000000, 0.0022735300000000 ] - [ 0.0201432300000000, 0.0020051500000000, 0.0177793000000000 ] - [ -0.0000794000000000, 0.0004855000000000, -0.0015063000000000 ] - [ 0.0001834100000000, -0.0002413100000000, -0.0002475200000000 ] - [ -0.0001920200000000, -0.0001126800000000, -0.0004445700000000 ] - [ -0.0000000100000000, 0.0000138200000000, -0.0000588400000000 ] - [ 0.0000121100000000, -0.0000084700000000, -0.0000625100000000 ] - [ -0.0000101500000000, -0.0000051300000000, -0.0000478000000000 ] - [ -0.0002831200000000, 0.0025228700000000, 0.0005021600000000 ] - [ 0.0001139900000000, 0.0005045400000000, -0.0001927700000000 ] - [ 0.0000085600000000, 0.0000086400000000, 0.0002277500000000 ] - [ 0.0021383400000000, 0.0010590600000000, -0.0022477400000000 ] - [ 0.0000217800000000, -0.0000816500000000, 0.0003198700000000 ] - [ 0.0000014000000000, -0.0000076600000000, -0.0002004400000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000697600000000, 0.0000527600000000, 0.0002173600000000 ] - [ -0.0022989700000000, 0.0007672700000000, 0.0015224100000000 ] - [ 0.0000030100000000, -0.0000102600000000, 0.0000252100000000 ] - [ -0.0187690600000000, 0.0023723000000000, -0.0128348200000000 ] - [ 0.0463060700000000, 0.0074868600000000, 0.0245750000000000 ] - [ -0.0082676800000000, 0.0001584700000000, 0.0013746300000000 ] - [ -0.0017543000000000, -0.0004814200000000, -0.0005204100000000 ] - [ 0.0012754800000000, -0.0000105600000000, -0.0008585000000000 ] - [ -0.0012254400000000, -0.0042561400000000, 0.0007932900000000 ] - [ -0.0012972100000000, -0.0002753000000000, 0.0002386500000000 ] - [ 0.0004133200000000, -0.0075023400000000, -0.0047070700000000 ] - [ 0.0034932000000000, -0.0012187500000000, 0.0015658900000000 ] - [ -0.0069000200000000, 0.0037435400000000, 0.0115576300000000 ] - [ -0.0013557900000000, -0.0005981300000000, 0.0004817500000000 ] - [ -0.0002992900000000, -0.0003574300000000, -0.0003011800000000 ] - [ 0.0000512500000000, -0.0001525100000000, -0.0000503600000000 ] - [ -0.0000985900000000, -0.0000542300000000, 0.0000333800000000 ] - [ 0.0001034300000000, -0.0000725900000000, 0.0000501300000000 ] - [ 0.0008474100000000, -0.0003430400000000, -0.0005894700000000 ] - [ -0.0005222500000000, -0.0003757000000000, -0.0007693000000000 ] - [ -0.0000145200000000, 0.0001340700000000, -0.0000080900000000 ] - [ 0.0002320900000000, -0.0001330600000000, -0.0002380600000000 ] - [ -0.0002717900000000, -0.0000971500000000, -0.0002589800000000 ] - [ 0.0002604300000000, 0.0001522700000000, -0.0001043700000000 ] - [ -0.0000335900000000, 0.0001536900000000, 0.0000638200000000 ] - [ -0.0004931300000000, 0.0001049600000000, 0.0000206700000000 ] - [ -0.0008577500000000, 0.0013231600000000, -0.0035210600000000 ] - [ 0.0000014300000000, 0.0000528700000000, -0.0000390100000000 ] - [ -0.0000990200000000, -0.0000550700000000, 0.0000353000000000 ] - [ 0.0001042100000000, -0.0000708400000000, 0.0000192700000000 ] - [ -0.0000753900000000, 0.0000446900000000, -0.0000916600000000 ] - [ 0.0000731500000000, 0.0000430200000000, -0.0000908100000000 ] - [ -0.0000120400000000, 0.0001358400000000, 0.0000297200000000 ] - [ -0.0000480600000000, -0.0000254200000000, -0.0000404600000000 ] - [ 0.0000502400000000, -0.0000250100000000, -0.0000382200000000 ] - [ -0.0000522000000000, 0.0000262400000000, 0.0000173600000000 ] - [ -0.0000015100000000, -0.0000577600000000, 0.0000175600000000 ] - [ 0.0000487800000000, 0.0000261700000000, 0.0000175000000000 ] - [ 0.0000002300000000, -0.0000847900000000, -0.0000885600000000 ] - [ 0.0019431300000000, 0.0033827900000000, -0.0017414400000000 ] - [ 0.0113868800000000, 0.0022829000000000, -0.0022221500000000 ] - [ -0.0199143400000000, -0.0019833500000000, -0.0175600900000000 ] - [ 0.0000812400000000, -0.0004858900000000, 0.0014957900000000 ] - [ -0.0001837500000000, 0.0002427500000000, 0.0002458000000000 ] - [ 0.0001905900000000, 0.0001113400000000, 0.0004347100000000 ] - [ -0.0000006100000000, -0.0000155000000000, 0.0000532300000000 ] - [ -0.0000129100000000, 0.0000079400000000, 0.0000569300000000 ] - [ 0.0000109200000000, 0.0000057700000000, 0.0000422800000000 ] - [ 0.0002792000000000, -0.0025224600000000, -0.0001570100000000 ] - [ -0.0001146900000000, -0.0005073900000000, -0.0001413000000000 ] - [ -0.0000087800000000, -0.0000092000000000, 0.0000959600000000 ] - [ -0.0022215000000000, -0.0011174300000000, 0.0020227000000000 ] - [ -0.0000205900000000, 0.0000809000000000, 0.0000036900000000 ] - [ -0.0000006800000000, 0.0000062000000000, -0.0001352500000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003139000000000, -0.0001812300000000, -0.0015836500000000 ] - [ -0.0027274300000000, -0.0015746800000000, 0.0042759200000000 ] - [ 0.0000210100000000, 0.0000121300000000, -0.0015789800000000 ] - [ 0.0148986500000000, -0.0014831400000000, 0.0037008900000000 ] - [ -0.0240051300000000, -0.0138593700000000, -0.1636572600000000 ] - [ 0.0013691900000000, -0.0001276700000000, -0.0062601900000000 ] - [ -0.0005237400000000, 0.0000626900000000, 0.0011628300000000 ] - [ 0.0008701400000000, 0.0005023800000000, 0.0033393400000000 ] - [ 0.0005740300000000, 0.0012495900000000, -0.0062601900000000 ] - [ 0.0001387900000000, 0.0000801300000000, -0.0022738600000000 ] - [ 0.0061648800000000, 0.0136441800000000, 0.0037008900000000 ] - [ -0.0028773200000000, -0.0141396400000000, 0.0100814500000000 ] - [ -0.0136839400000000, 0.0045779900000000, 0.0100814500000000 ] - [ -0.0002198500000000, -0.0001269300000000, -0.0014493500000000 ] - [ -0.0002075800000000, -0.0004849200000000, 0.0011628300000000 ] - [ 0.0005455400000000, 0.0001334600000000, 0.0010467800000000 ] - [ -0.0000424800000000, -0.0000245300000000, 0.0016634100000000 ] - [ 0.0000246800000000, -0.0000296200000000, 0.0017806900000000 ] - [ -0.0005892500000000, 0.0037853300000000, 0.0048805100000000 ] - [ 0.0007792800000000, 0.0004499200000000, -0.0003531600000000 ] - [ -0.0000133100000000, 0.0000361800000000, 0.0017806900000000 ] - [ -0.0001757200000000, -0.0001014500000000, 0.0013130100000000 ] - [ 0.0003883500000000, 0.0004057200000000, 0.0010467800000000 ] - [ -0.0002371500000000, -0.0005541300000000, 0.0008957800000000 ] - [ -0.0005984700000000, 0.0000716900000000, 0.0008957800000000 ] - [ -0.0002340200000000, -0.0001351100000000, 0.0014136300000000 ] - [ 0.0029835700000000, -0.0024029700000000, 0.0048805100000000 ] - [ -0.0000186500000000, 0.0001416400000000, 0.0010652300000000 ] - [ -0.0000361000000000, -0.0000208400000000, 0.0016668600000000 ] - [ 0.0000527600000000, 0.0000340700000000, 0.0017829000000000 ] - [ -0.0000993900000000, 0.0000533900000000, 0.0015925800000000 ] - [ 0.0000964500000000, 0.0000556900000000, 0.0015963100000000 ] - [ 0.0000558800000000, 0.0000286600000000, 0.0017829000000000 ] - [ -0.0001248000000000, -0.0000720500000000, 0.0010746300000000 ] - [ 0.0001133400000000, -0.0000869700000000, 0.0010652300000000 ] - [ 0.0000340500000000, -0.0000009100000000, 0.0011297400000000 ] - [ 0.0000162400000000, 0.0000299400000000, 0.0011297400000000 ] - [ -0.0000313100000000, -0.0000180800000000, 0.0011393300000000 ] - [ -0.0000034600000000, -0.0001127600000000, 0.0015925800000000 ] - [ 0.0007673000000000, 0.0010335400000000, 0.0070372700000000 ] - [ 0.0012787200000000, 0.0001477300000000, 0.0070372700000000 ] - [ 0.0152824600000000, 0.0088233300000000, 0.1148152200000000 ] - [ 0.0000719300000000, 0.0005392600000000, -0.0047297600000000 ] - [ 0.0005029800000000, -0.0002073400000000, -0.0047297600000000 ] - [ -0.0001193100000000, -0.0000688900000000, -0.0021307800000000 ] - [ -0.0000019000000000, 0.0000093500000000, -0.0037899300000000 ] - [ 0.0000071400000000, -0.0000063200000000, -0.0037899300000000 ] - [ 0.0000022100000000, 0.0000012700000000, -0.0037232600000000 ] - [ 0.0005106900000000, 0.0002948500000000, 0.0051502900000000 ] - [ -0.0001832500000000, -0.0001058000000000, -0.0015531500000000 ] - [ 0.0000005500000000, 0.0000003200000000, -0.0016940800000000 ] - [ -0.0006831300000000, -0.0003944100000000, 0.0036533200000000 ] - [ 0.0002132200000000, 0.0001231000000000, -0.0018259700000000 ] - [ -0.0000134300000000, -0.0000077600000000, -0.0020313500000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0003162800000000, 0.0001826100000000, 0.0015802800000000 ] - [ 0.0028874300000000, 0.0016670600000000, -0.0041075500000000 ] - [ -0.0000208200000000, -0.0000120200000000, 0.0015756500000000 ] - [ -0.0150098300000000, 0.0015972500000000, -0.0037586300000000 ] - [ 0.0252881100000000, 0.0146001000000000, 0.1720998200000000 ] - [ -0.0012513000000000, 0.0000381800000000, 0.0064087800000000 ] - [ 0.0003667400000000, 0.0000349200000000, -0.0013027500000000 ] - [ -0.0007205200000000, -0.0004159900000000, -0.0035138200000000 ] - [ -0.0005925900000000, -0.0011027500000000, 0.0064087800000000 ] - [ -0.0002166500000000, -0.0001250800000000, 0.0022177500000000 ] - [ -0.0061216600000000, -0.0137975200000000, -0.0037586300000000 ] - [ 0.0028141300000000, 0.0144131100000000, -0.0101930800000000 ] - [ 0.0138891900000000, -0.0047694500000000, -0.0101930800000000 ] - [ 0.0003050000000000, 0.0001760900000000, 0.0015148400000000 ] - [ 0.0002136100000000, 0.0003001400000000, -0.0013027500000000 ] - [ -0.0005417300000000, -0.0000346400000000, -0.0011058000000000 ] - [ -0.0001159000000000, -0.0000669100000000, -0.0015142600000000 ] - [ 0.0001358900000000, -0.0000643800000000, -0.0016305600000000 ] - [ 0.0004267000000000, -0.0036204300000000, -0.0049614500000000 ] - [ -0.0006163000000000, -0.0003558200000000, 0.0001928800000000 ] - [ 0.0000121900000000, 0.0001498700000000, -0.0016305600000000 ] - [ 0.0000919300000000, 0.0000530800000000, -0.0013731400000000 ] - [ -0.0003008700000000, -0.0004518300000000, -0.0011058000000000 ] - [ 0.0001506200000000, 0.0005995100000000, -0.0008365700000000 ] - [ 0.0005945000000000, -0.0001693200000000, -0.0008365700000000 ] - [ 0.0003153000000000, 0.0001820400000000, -0.0013465000000000 ] - [ -0.0029220300000000, 0.0021797500000000, -0.0049614500000000 ] - [ 0.0000169400000000, -0.0000430400000000, -0.0011196900000000 ] - [ -0.0001242900000000, -0.0000717600000000, -0.0015179500000000 ] - [ 0.0001104200000000, -0.0001297000000000, -0.0016348500000000 ] - [ -0.0000625800000000, 0.0000413800000000, -0.0017385800000000 ] - [ 0.0000632000000000, 0.0000364900000000, -0.0017428800000000 ] - [ -0.0000571100000000, 0.0001604800000000, -0.0016348500000000 ] - [ 0.0000414100000000, 0.0000239100000000, -0.0011314500000000 ] - [ -0.0000288000000000, 0.0000361900000000, -0.0011196900000000 ] - [ -0.0001206200000000, 0.0000522300000000, -0.0010675900000000 ] - [ -0.0000150800000000, -0.0001305800000000, -0.0010675900000000 ] - [ 0.0001143700000000, 0.0000660300000000, -0.0010732500000000 ] - [ 0.0000045400000000, -0.0000748900000000, -0.0017385800000000 ] - [ -0.0007870700000000, -0.0010404300000000, -0.0070909800000000 ] - [ -0.0012945700000000, -0.0001614100000000, -0.0070909800000000 ] - [ -0.0168570500000000, -0.0097324200000000, -0.1230503700000000 ] - [ -0.0000700800000000, -0.0005352200000000, 0.0047151200000000 ] - [ -0.0004985500000000, 0.0002069200000000, 0.0047151200000000 ] - [ 0.0001177400000000, 0.0000679800000000, 0.0021375200000000 ] - [ 0.0000013800000000, -0.0000108400000000, 0.0037898900000000 ] - [ -0.0000087000000000, 0.0000066100000000, 0.0037898900000000 ] - [ -0.0000008600000000, -0.0000004900000000, 0.0037219500000000 ] - [ -0.0005091300000000, -0.0002939400000000, -0.0048025400000000 ] - [ 0.0001857200000000, 0.0001072300000000, 0.0012218100000000 ] - [ -0.0000002400000000, -0.0000001400000000, 0.0020162900000000 ] - [ 0.0006033700000000, 0.0003483600000000, -0.0039032800000000 ] - [ -0.0002153600000000, -0.0001243400000000, 0.0021489800000000 ] - [ 0.0000135600000000, 0.0000078300000000, 0.0017026500000000 ]- atom: 40 displacement: [ -0.0050000000010854, 0.0086602540372177, 0.0000000000000000 ] forces: - [ 0.0003178800000000, 0.0016158800000000, -0.0030065200000000 ] - [ 0.0002943100000000, 0.0016427200000000, -0.0029934700000000 ] - [ -0.0000000100000000, -0.0000048900000000, -0.0000020600000000 ] - [ 0.0012825300000000, -0.0093087600000000, 0.0007986100000000 ] - [ -0.0020333400000000, -0.0032028700000000, 0.0005921100000000 ] - [ 0.0039795900000000, -0.0109117200000000, 0.0013412000000000 ] - [ 0.0038140400000000, -0.0108416600000000, 0.0012371200000000 ] - [ -0.0018833300000000, -0.0031139600000000, 0.0004286300000000 ] - [ -0.0083285700000000, 0.0185628100000000, -0.0162246300000000 ] - [ -0.0371246600000000, 0.0338873600000000, 0.0075343500000000 ] - [ -0.0006396000000000, 0.0167985400000000, 0.0010956000000000 ] - [ -0.0007375000000000, 0.0169263000000000, 0.0011658000000000 ] - [ 0.0013567400000000, -0.0093660900000000, 0.0008483400000000 ] - [ -0.0333759600000000, 0.0305152100000000, 0.0068463100000000 ] - [ -0.0082471000000000, 0.0181239100000000, -0.0158707600000000 ] - [ -0.0000081600000000, 0.0001123100000000, 0.0000428100000000 ] - [ -0.0000677400000000, -0.0000380300000000, 0.0000841900000000 ] - [ 0.0000717800000000, -0.0000419100000000, 0.0000836700000000 ] - [ -0.0004661100000000, 0.0000406000000000, 0.0004306000000000 ] - [ 0.0005451700000000, 0.0001261800000000, 0.0003546400000000 ] - [ -0.0000012100000000, 0.0000825100000000, 0.0000719100000000 ] - [ -0.0000733600000000, -0.0001041800000000, -0.0000021900000000 ] - [ 0.0000666000000000, -0.0001085600000000, 0.0000085600000000 ] - [ -0.0000674300000000, 0.0001272300000000, 0.0000160000000000 ] - [ 0.0000121100000000, -0.0001081600000000, 0.0000582400000000 ] - [ 0.0000691400000000, 0.0001123400000000, 0.0000193800000000 ] - [ 0.0000019700000000, -0.0003159300000000, 0.0000417900000000 ] - [ 0.0000104000000000, -0.0000072700000000, 0.0000010000000000 ] - [ 0.0003770900000000, 0.0000388200000000, 0.0004997900000000 ] - [ -0.0002932700000000, -0.0000547700000000, 0.0005675600000000 ] - [ -0.0000951100000000, 0.0000547100000000, -0.0000665200000000 ] - [ 0.0000943100000000, 0.0000536900000000, -0.0000651500000000 ] - [ -0.0000026800000000, -0.0001284900000000, 0.0001922300000000 ] - [ -0.0000187100000000, 0.0000623800000000, -0.0000395100000000 ] - [ 0.0000235100000000, 0.0000736200000000, -0.0000402300000000 ] - [ -0.0000256300000000, -0.0000543400000000, 0.0000650500000000 ] - [ -0.0000066700000000, 0.0000103500000000, 0.0000985000000000 ] - [ 0.0000150500000000, -0.0000537900000000, 0.0000565500000000 ] - [ 0.0000004500000000, -0.0001034900000000, -0.0000768700000000 ] - [ 0.0999057700000000, -0.1753332200000000, 0.0151694300000000 ] - [ -0.0244886000000000, 0.0683921300000000, -0.0061986900000000 ] - [ 0.0128374300000000, 0.0208650900000000, -0.0001861400000000 ] - [ 0.0000095700000000, 0.0000884600000000, -0.0000052700000000 ] - [ 0.0001328800000000, -0.0000547800000000, -0.0002722800000000 ] - [ -0.0001421700000000, -0.0000701100000000, -0.0003117800000000 ] - [ 0.0000093300000000, 0.0000878400000000, -0.0000064900000000 ] - [ 0.0001308100000000, -0.0000537900000000, -0.0002637700000000 ] - [ -0.0001409500000000, -0.0000693700000000, -0.0003088600000000 ] - [ -0.0041559200000000, -0.0027959000000000, 0.0007600500000000 ] - [ -0.0041525100000000, -0.0027974800000000, 0.0004226900000000 ] - [ -0.0000006300000000, 0.0000005600000000, 0.0001928600000000 ] - [ 0.0006169800000000, 0.0003123600000000, 0.0023143000000000 ] - [ 0.0006013900000000, 0.0003298300000000, 0.0026405200000000 ] - [ 0.0000001100000000, -0.0000002100000000, -0.0001392100000000 ]- atom: 40 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0085083800000000, 0.0055140800000000 ] - [ 0.0000000000000000, -0.0085491600000000, 0.0055423900000000 ] - [ 0.0000000000000000, 0.0000292300000000, 0.0035696900000000 ] - [ 0.0000000000000000, -0.0017550200000000, 0.0060262700000000 ] - [ 0.0016763100000000, 0.0015468700000000, 0.0071704300000000 ] - [ -0.0016763100000000, 0.0015468700000000, 0.0071704300000000 ] - [ -0.0018266600000000, 0.0016204100000000, 0.0069566600000000 ] - [ 0.0018266600000000, 0.0016204100000000, 0.0069566600000000 ] - [ 0.0000000000000000, -0.0212395300000000, 0.1231646000000000 ] - [ -0.0050554500000000, 0.0023901900000000, 0.0198802800000000 ] - [ 0.0050554500000000, 0.0023901900000000, 0.0198802800000000 ] - [ 0.0052151700000000, 0.0026796000000000, 0.0200565300000000 ] - [ 0.0000000000000000, -0.0018612000000000, 0.0060716600000000 ] - [ -0.0052151700000000, 0.0026796000000000, 0.0200565300000000 ] - [ 0.0000000000000000, -0.0196118800000000, 0.1146979300000000 ] - [ 0.0000000000000000, -0.0001527200000000, -0.0026710200000000 ] - [ -0.0001356000000000, -0.0000824000000000, -0.0037045600000000 ] - [ 0.0001356000000000, -0.0000824000000000, -0.0037045600000000 ] - [ 0.0014208800000000, 0.0006282600000000, -0.0048093500000000 ] - [ -0.0014208800000000, 0.0006282600000000, -0.0048093500000000 ] - [ 0.0000000000000000, 0.0001416200000000, -0.0036360700000000 ] - [ -0.0000956500000000, 0.0003606200000000, -0.0024701800000000 ] - [ 0.0000956500000000, 0.0003606200000000, -0.0024701800000000 ] - [ -0.0004953300000000, -0.0001905700000000, -0.0023016600000000 ] - [ 0.0000000000000000, -0.0004357400000000, -0.0025867600000000 ] - [ 0.0004953300000000, -0.0001905700000000, -0.0023016600000000 ] - [ 0.0000000000000000, 0.0004166600000000, -0.0022180700000000 ] - [ 0.0000000000000000, -0.0003384500000000, -0.0026400100000000 ] - [ -0.0015824600000000, 0.0005321400000000, -0.0046550500000000 ] - [ 0.0015824600000000, 0.0005321400000000, -0.0046550500000000 ] - [ -0.0000276700000000, 0.0000110600000000, -0.0038560400000000 ] - [ 0.0000276700000000, 0.0000110600000000, -0.0038560400000000 ] - [ 0.0000000000000000, 0.0006016700000000, -0.0020739200000000 ] - [ 0.0004074000000000, -0.0002381000000000, -0.0023569500000000 ] - [ -0.0004074000000000, -0.0002381000000000, -0.0023569500000000 ] - [ 0.0000085900000000, 0.0004082200000000, -0.0024035800000000 ] - [ 0.0000000000000000, -0.0002488400000000, -0.0026049700000000 ] - [ -0.0000085900000000, 0.0004082200000000, -0.0024035800000000 ] - [ 0.0000000000000000, -0.0000435800000000, -0.0037876100000000 ] - [ 0.0000000000000000, 0.0175915900000000, -0.3160472200000000 ] - [ -0.0001832000000000, 0.0070477900000000, -0.0235899700000000 ] - [ 0.0001832000000000, 0.0070477900000000, -0.0235899700000000 ] - [ 0.0000000000000000, -0.0000082500000000, 0.0072889400000000 ] - [ -0.0003113800000000, 0.0001308100000000, 0.0090531500000000 ] - [ 0.0003113800000000, 0.0001308100000000, 0.0090531500000000 ] - [ 0.0000000000000000, -0.0000094200000000, 0.0072978900000000 ] - [ -0.0003112900000000, 0.0001308100000000, 0.0090556000000000 ] - [ 0.0003112900000000, 0.0001308100000000, 0.0090556000000000 ] - [ 0.0000000000000000, 0.0000181600000000, -0.0015541500000000 ] - [ 0.0000000000000000, 0.0000151500000000, -0.0018484200000000 ] - [ 0.0000000000000000, -0.0000065600000000, 0.0043929200000000 ] - [ 0.0000000000000000, 0.0050191500000000, 0.0048368500000000 ] - [ 0.0000000000000000, 0.0049914600000000, 0.0051522300000000 ] - [ 0.0000000000000000, -0.0000073600000000, 0.0040621600000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001229500000000, 0.0000007300000000, 0.0000001900000000 ] - [ 0.0035037800000000, -0.0000257100000000, 0.0000089700000000 ] - [ -0.0000181300000000, -0.0000000500000000, 0.0000005900000000 ] - [ 0.0004528600000000, 0.0000486700000000, -0.0000260800000000 ] - [ -0.0003010900000000, 0.0024802400000000, 0.0005846200000000 ] - [ -0.0001373500000000, -0.0025681800000000, -0.0004332700000000 ] - [ 0.0000903300000000, -0.0004572400000000, 0.0001148900000000 ] - [ 0.0002579200000000, 0.0005524600000000, -0.0002540600000000 ] - [ -0.0045908200000000, 0.0000915900000000, 0.0000849500000000 ] - [ 0.0002563600000000, -0.0001222600000000, -0.0006556200000000 ] - [ 0.0002838200000000, 0.0000887200000000, 0.0005571300000000 ] - [ -0.0007215900000000, 0.0007604200000000, 0.0004878800000000 ] - [ 0.0005787800000000, -0.0000439300000000, 0.0000278900000000 ] - [ -0.0006531800000000, -0.0007016600000000, -0.0004252000000000 ] - [ -0.0007005100000000, -0.0000950400000000, -0.0000666500000000 ] - [ -0.0013671800000000, 0.0000494800000000, -0.0000302200000000 ] - [ 0.0000004500000000, -0.0001274400000000, 0.0002909100000000 ] - [ 0.0001673800000000, 0.0000323900000000, -0.0001382300000000 ] - [ 0.0022059200000000, -0.0010708900000000, 0.0006144000000000 ] - [ 0.0022735700000000, 0.0011029300000000, -0.0006732900000000 ] - [ 0.0002224300000000, 0.0000939500000000, 0.0000758100000000 ] - [ -0.0001761100000000, 0.0006921800000000, -0.0004971600000000 ] - [ -0.0000838200000000, -0.0007363100000000, 0.0004411200000000 ] - [ 0.0005530800000000, 0.0007630300000000, 0.0009549800000000 ] - [ 0.0018874600000000, -0.0000506900000000, 0.0000305000000000 ] - [ 0.0006517900000000, -0.0007207200000000, -0.0008899000000000 ] - [ 0.0003573800000000, -0.0000936000000000, -0.0000718700000000 ] - [ 0.0000653700000000, 0.0000493000000000, -0.0000279500000000 ] - [ -0.0000120700000000, -0.0000376200000000, 0.0000737400000000 ] - [ 0.0001555300000000, -0.0000578200000000, 0.0000729400000000 ] - [ -0.0000220200000000, 0.0000558900000000, -0.0000611600000000 ] - [ 0.0001438900000000, 0.0000391500000000, -0.0000878700000000 ] - [ 0.0000544300000000, 0.0000949900000000, 0.0000727000000000 ] - [ 0.0000185300000000, -0.0000262200000000, -0.0000276100000000 ] - [ 0.0001062400000000, -0.0000226400000000, -0.0000299300000000 ] - [ 0.0000143200000000, 0.0000239200000000, 0.0000292700000000 ] - [ 0.0000570800000000, -0.0000489600000000, 0.0000303600000000 ] - [ 0.0001015100000000, 0.0000249100000000, 0.0000327500000000 ] - [ 0.0000753100000000, -0.0000937700000000, -0.0000748000000000 ] - [ 0.0083708000000000, 0.0000035100000000, -0.0000501400000000 ] - [ -0.0002830800000000, 0.0049979000000000, 0.0000103000000000 ] - [ -0.0002848900000000, -0.0049956000000000, -0.0000189700000000 ] - [ -0.0011571100000000, -0.0000031300000000, -0.0000160700000000 ] - [ 0.0000272800000000, -0.0006874200000000, 0.0043448500000000 ] - [ 0.0000412000000000, 0.0006882500000000, -0.0043248500000000 ] - [ 0.0000633400000000, -0.0000003900000000, 0.0000038400000000 ] - [ 0.0000624300000000, 0.0000006600000000, -0.0000019500000000 ] - [ 0.0000628400000000, -0.0000001600000000, 0.0000095400000000 ] - [ -0.0157135600000000, 0.0000297700000000, 0.0000747800000000 ] - [ -0.0004705900000000, -0.0000001900000000, -0.0001616700000000 ] - [ 0.0001014300000000, 0.0000005600000000, 0.0001665500000000 ] - [ 0.0031015400000000, 0.0000227800000000, -0.0001532400000000 ] - [ 0.0001012500000000, -0.0000001400000000, 0.0001656500000000 ] - [ 0.0001025000000000, -0.0000005400000000, -0.0001643700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0015697100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053768300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018540500000000 ] - [ 0.0000000000000000, 0.0006689000000000, 0.0016998300000000 ] - [ 0.0002470500000000, 0.0001426300000000, 0.0050467800000000 ] - [ -0.0002470500000000, 0.0001426300000000, 0.0050467800000000 ] - [ -0.0000567000000000, 0.0000327300000000, -0.0014431300000000 ] - [ 0.0000567000000000, 0.0000327300000000, -0.0014431300000000 ] - [ 0.0000000000000000, -0.0002852600000000, 0.0050467800000000 ] - [ -0.0005792800000000, -0.0003344500000000, 0.0016998300000000 ] - [ 0.0005792800000000, -0.0003344500000000, 0.0016998300000000 ] - [ 0.0008499600000000, -0.0004907300000000, 0.0004253800000000 ] - [ 0.0000000000000000, 0.0009814500000000, 0.0004253800000000 ] - [ -0.0008499600000000, -0.0004907300000000, 0.0004253800000000 ] - [ 0.0000000000000000, -0.0000654700000000, -0.0014431300000000 ] - [ 0.0000000000000000, -0.0000043000000000, -0.0008944100000000 ] - [ 0.0000809000000000, 0.0000467100000000, -0.0018898200000000 ] - [ -0.0000809000000000, 0.0000467100000000, -0.0018898200000000 ] - [ 0.0021125200000000, -0.0012196600000000, 0.0037629500000000 ] - [ -0.0021125200000000, -0.0012196600000000, 0.0037629500000000 ] - [ 0.0000000000000000, -0.0000934200000000, -0.0018898200000000 ] - [ 0.0000037300000000, 0.0000021500000000, -0.0008944100000000 ] - [ -0.0000037300000000, 0.0000021500000000, -0.0008944100000000 ] - [ 0.0007235300000000, -0.0004177300000000, -0.0014911100000000 ] - [ 0.0000000000000000, 0.0008354600000000, -0.0014911100000000 ] - [ -0.0007235300000000, -0.0004177300000000, -0.0014911100000000 ] - [ 0.0000000000000000, 0.0024393300000000, 0.0037629500000000 ] - [ 0.0000000000000000, -0.0000251900000000, -0.0012429500000000 ] - [ -0.0000165400000000, -0.0000095500000000, -0.0017610700000000 ] - [ 0.0000165400000000, -0.0000095500000000, -0.0017610700000000 ] - [ -0.0000489000000000, 0.0000282300000000, -0.0019199900000000 ] - [ 0.0000489000000000, 0.0000282300000000, -0.0019199900000000 ] - [ 0.0000000000000000, 0.0000191000000000, -0.0017610700000000 ] - [ 0.0000218200000000, 0.0000126000000000, -0.0012429500000000 ] - [ -0.0000218200000000, 0.0000126000000000, -0.0012429500000000 ] - [ -0.0001283800000000, 0.0000741200000000, -0.0011708900000000 ] - [ 0.0000000000000000, -0.0001482400000000, -0.0011708900000000 ] - [ 0.0001283800000000, 0.0000741200000000, -0.0011708900000000 ] - [ 0.0000000000000000, -0.0000564600000000, -0.0019199900000000 ] - [ 0.0000000000000000, 0.0006832000000000, -0.0016549200000000 ] - [ 0.0005916700000000, -0.0003416000000000, -0.0016549200000000 ] - [ -0.0005916700000000, -0.0003416000000000, -0.0016549200000000 ] - [ 0.0000000000000000, 0.0028783500000000, 0.0050127900000000 ] - [ 0.0024927300000000, -0.0014391800000000, 0.0050127900000000 ] - [ -0.0024927300000000, -0.0014391800000000, 0.0050127900000000 ] - [ 0.0000000000000000, 0.0000299900000000, 0.0042323600000000 ] - [ 0.0000259700000000, -0.0000149900000000, 0.0042323600000000 ] - [ -0.0000259700000000, -0.0000149900000000, 0.0042323600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0229277600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029620300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021126000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043329900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021138300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018899900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0016020200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053333800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018894600000000 ] - [ 0.0000000000000000, -0.0006202500000000, -0.0018392400000000 ] - [ -0.0004096200000000, -0.0002365000000000, -0.0049572900000000 ] - [ 0.0004096200000000, -0.0002365000000000, -0.0049572900000000 ] - [ -0.0001058900000000, 0.0000611400000000, 0.0012593700000000 ] - [ 0.0001058900000000, 0.0000611400000000, 0.0012593700000000 ] - [ 0.0000000000000000, 0.0004729900000000, -0.0049572900000000 ] - [ 0.0005371500000000, 0.0003101200000000, -0.0018392400000000 ] - [ -0.0005371500000000, 0.0003101200000000, -0.0018392400000000 ] - [ -0.0009310600000000, 0.0005375500000000, -0.0004237800000000 ] - [ 0.0000000000000000, -0.0010750900000000, -0.0004237800000000 ] - [ 0.0009310600000000, 0.0005375500000000, -0.0004237800000000 ] - [ 0.0000000000000000, -0.0001222700000000, 0.0012593700000000 ] - [ 0.0000000000000000, 0.0001049000000000, 0.0008084900000000 ] - [ -0.0002385500000000, -0.0001377300000000, 0.0020079100000000 ] - [ 0.0002385500000000, -0.0001377300000000, 0.0020079100000000 ] - [ -0.0021686100000000, 0.0012520500000000, -0.0038541100000000 ] - [ 0.0021686100000000, 0.0012520500000000, -0.0038541100000000 ] - [ 0.0000000000000000, 0.0002754600000000, 0.0020079100000000 ] - [ -0.0000908500000000, -0.0000524500000000, 0.0008084900000000 ] - [ 0.0000908500000000, -0.0000524500000000, 0.0008084900000000 ] - [ -0.0008036500000000, 0.0004639900000000, 0.0015297400000000 ] - [ 0.0000000000000000, -0.0009279800000000, 0.0015297400000000 ] - [ 0.0008036500000000, 0.0004639900000000, 0.0015297400000000 ] - [ 0.0000000000000000, -0.0025041000000000, -0.0038541100000000 ] - [ 0.0000000000000000, 0.0001230400000000, 0.0011523200000000 ] - [ -0.0001481200000000, -0.0000855100000000, 0.0018757800000000 ] - [ 0.0001481200000000, -0.0000855100000000, 0.0018757800000000 ] - [ -0.0001117800000000, 0.0000645400000000, 0.0017369100000000 ] - [ 0.0001117800000000, 0.0000645400000000, 0.0017369100000000 ] - [ 0.0000000000000000, 0.0001710300000000, 0.0018757800000000 ] - [ -0.0001065500000000, -0.0000615200000000, 0.0011523200000000 ] - [ 0.0001065500000000, -0.0000615200000000, 0.0011523200000000 ] - [ 0.0000429200000000, -0.0000247800000000, 0.0011983100000000 ] - [ 0.0000000000000000, 0.0000495600000000, 0.0011983100000000 ] - [ -0.0000429200000000, -0.0000247800000000, 0.0011983100000000 ] - [ 0.0000000000000000, -0.0001290800000000, 0.0017369100000000 ] - [ 0.0000000000000000, -0.0006810700000000, 0.0016609700000000 ] - [ -0.0005898200000000, 0.0003405300000000, 0.0016609700000000 ] - [ 0.0005898200000000, 0.0003405300000000, 0.0016609700000000 ] - [ 0.0000000000000000, -0.0028396800000000, -0.0050463200000000 ] - [ -0.0024592400000000, 0.0014198400000000, -0.0050463200000000 ] - [ 0.0024592400000000, 0.0014198400000000, -0.0050463200000000 ] - [ 0.0000000000000000, -0.0000317300000000, -0.0042653900000000 ] - [ -0.0000274800000000, 0.0000158600000000, -0.0042653900000000 ] - [ 0.0000274800000000, 0.0000158600000000, -0.0042653900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0249200800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033418400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018234600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039471800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018229800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022519000000000 ]