# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a721fda9-58ab-41c6-8d3c-df3aec20831e/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 Cs2NaAlF6 / R-3m (166) / materials id 6528](https://mdr.nims.go.jp/datasets/6ccb2560-fcc6-449e-a055-ffd043552b37) ## 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: - [ 3.069569956666669, 1.772217036666665, 9.935427626666657 ] # a - [ -3.069569953333330, 1.772217036666665, 9.935427626666657 ] # b - [ -0.000000003333330, -3.544434073333335, 9.935427626666657 ] # c points: - symbol: F # 1 coordinates: [ 0.677052240000000, 0.251240290000000, 0.677052240000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.748759720000000, 0.322947760000000, 0.322947770000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.322947770000000, 0.322947760000000, 0.748759720000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.677052240000000, 0.677052240000001, 0.251240290000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.898128070000000, 0.313205610000000, 0.898128070000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.313205620000000, 0.898128060000000, 0.898128070000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.898128070000000, 0.898128060000000, 0.313205620000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.251240290000000, 0.677052240000001, 0.677052240000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.101871940000000, 0.686794390000001, 0.101871940000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.686794390000000, 0.101871940000001, 0.101871940000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.101871940000000, 0.101871940000001, 0.686794390000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.322947770000000, 0.748759710000000, 0.322947770000000 ] mass: 18.998403 - symbol: Na # 13 coordinates: [ 0.097921600000000, 0.097921600000000, 0.097921600000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.902078400000000, 0.902078390000001, 0.902078400000000 ] mass: 22.989769 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 26.981539 - symbol: Cs # 17 coordinates: [ 0.780656000000000, 0.780655990000000, 0.780656000000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.219344000000000, 0.219344000000001, 0.219344000000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.372107990000000, 0.372108000000000, 0.372107990000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.627892000000000, 0.627892010000001, 0.627892000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.162889267008088, 0.094044162169135, 0.033549973474586 ] # a* - [ -0.162889267008088, 0.094044162475511, 0.033549973474586 ] # b* - [ 0.000000000000000, -0.188088324644646, 0.033549973474586 ] # c*unit_cell: lattice: - [ 6.139139910000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.069569950000000, 5.316651110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 29.806282880000001 ] # c points: - symbol: F # 1 coordinates: [ 0.475270650000000, 0.524729350000000, 0.201781590000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.617207970000000, 0.808603980000000, 0.131551750000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.191396020000000, 0.382792030000000, 0.131551750000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.475270650000000, 0.950541300000000, 0.201781590000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.861640820000000, 0.138359180000000, 0.036487250000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.276718370000000, 0.138359180000000, 0.036487250000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.861640820000000, 0.723281630000000, 0.036487250000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.049458700000000, 0.524729350000000, 0.201781590000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.805025850000000, 0.194974150000000, 0.296846090000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.389948300000000, 0.194974150000000, 0.296846090000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.805025850000000, 0.610051700000000, 0.296846090000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.191396020000000, 0.808603980000000, 0.131551750000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.141937320000000, 0.858062680000000, 0.535114920000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.283874630000000, 0.141937320000000, 0.464885080000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.858062680000000, 0.716125370000000, 0.464885080000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.141937320000000, 0.283874630000000, 0.535114920000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.528307480000000, 0.471692520000000, 0.369820580000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.943385030000000, 0.471692520000000, 0.369820580000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.528307480000000, 0.056614970000000, 0.369820580000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 20 coordinates: [ 0.716125370000000, 0.858062680000000, 0.535114920000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 21 coordinates: [ 0.471692520000000, 0.528307480000000, 0.630179420000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 22 coordinates: [ 0.056614970000000, 0.528307480000000, 0.630179420000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 23 coordinates: [ 0.471692520000000, 0.943385030000000, 0.630179420000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 24 coordinates: [ 0.858062680000000, 0.141937320000000, 0.464885080000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 25 coordinates: [ 0.808603980000000, 0.191396020000000, 0.868448250000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 26 coordinates: [ 0.950541300000000, 0.475270650000000, 0.798218410000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 27 coordinates: [ 0.524729350000000, 0.049458700000000, 0.798218410000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 28 coordinates: [ 0.808603980000000, 0.617207970000000, 0.868448250000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 29 coordinates: [ 0.194974150000000, 0.805025850000000, 0.703153910000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 30 coordinates: [ 0.610051700000000, 0.805025850000000, 0.703153910000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 31 coordinates: [ 0.194974150000000, 0.389948300000000, 0.703153910000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 32 coordinates: [ 0.382792030000000, 0.191396020000000, 0.868448250000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 33 coordinates: [ 0.138359180000000, 0.861640820000000, 0.963512750000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 34 coordinates: [ 0.723281630000000, 0.861640820000000, 0.963512750000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 35 coordinates: [ 0.138359180000000, 0.276718370000000, 0.963512750000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 36 coordinates: [ 0.524729350000000, 0.475270650000000, 0.798218410000000 ] mass: 18.998403 reduced_to: 12 - symbol: Na # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.097921600000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.235411730000000 ] mass: 22.989769 reduced_to: 38 - symbol: Na # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.431254940000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.568745060000000 ] mass: 22.989769 reduced_to: 38 - symbol: Na # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.764588270000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.902078400000000 ] mass: 22.989769 reduced_to: 38 - symbol: Al # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 44 - symbol: Al # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 44 - symbol: Al # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 44 - symbol: Cs # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.113989330000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.219344000000000 ] mass: 132.905452 reduced_to: 50 - symbol: Cs # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.038774660000000 ] mass: 132.905452 reduced_to: 51 - symbol: Cs # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.294558670000000 ] mass: 132.905452 reduced_to: 52 - symbol: Cs # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.447322660000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.552677340000000 ] mass: 132.905452 reduced_to: 50 - symbol: Cs # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.372108000000000 ] mass: 132.905452 reduced_to: 51 - symbol: Cs # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.627892000000000 ] mass: 132.905452 reduced_to: 52 - symbol: Cs # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.780656000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 58 coordinates: [ 0.333333330000000, 0.666666670000000, 0.886010670000000 ] mass: 132.905452 reduced_to: 50 - symbol: Cs # 59 coordinates: [ 0.666666670000000, 0.333333330000000, 0.705441330000000 ] mass: 132.905452 reduced_to: 51 - symbol: Cs # 60 coordinates: [ 0.666666670000000, 0.333333330000000, 0.961225340000000 ] mass: 132.905452 reduced_to: 52supercell: lattice: - [ 6.139139910000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.069569950000000, 5.316651110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 29.806282880000001 ] # c points: - symbol: F # 1 coordinates: [ 0.475270650000000, 0.524729350000000, 0.201781590000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.617207970000000, 0.808603980000000, 0.131551750000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.191396020000000, 0.382792030000000, 0.131551750000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.475270650000000, 0.950541300000000, 0.201781590000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.861640820000000, 0.138359180000000, 0.036487250000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.276718370000000, 0.138359180000000, 0.036487250000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.861640820000000, 0.723281630000000, 0.036487250000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.049458700000000, 0.524729350000000, 0.201781590000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.805025850000000, 0.194974150000000, 0.296846090000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.389948300000000, 0.194974150000000, 0.296846090000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.805025850000000, 0.610051700000000, 0.296846090000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.191396020000000, 0.808603980000000, 0.131551750000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.141937320000000, 0.858062680000000, 0.535114920000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.283874630000000, 0.141937320000000, 0.464885080000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.858062680000000, 0.716125370000000, 0.464885080000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.141937320000000, 0.283874630000000, 0.535114920000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.528307480000000, 0.471692520000000, 0.369820580000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.943385030000000, 0.471692520000000, 0.369820580000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.528307480000000, 0.056614970000000, 0.369820580000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 20 coordinates: [ 0.716125370000000, 0.858062680000000, 0.535114920000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 21 coordinates: [ 0.471692520000000, 0.528307480000000, 0.630179420000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 22 coordinates: [ 0.056614970000000, 0.528307480000000, 0.630179420000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 23 coordinates: [ 0.471692520000000, 0.943385030000000, 0.630179420000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 24 coordinates: [ 0.858062680000000, 0.141937320000000, 0.464885080000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 25 coordinates: [ 0.808603980000000, 0.191396020000000, 0.868448250000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 26 coordinates: [ 0.950541300000000, 0.475270650000000, 0.798218410000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 27 coordinates: [ 0.524729350000000, 0.049458700000000, 0.798218410000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 28 coordinates: [ 0.808603980000000, 0.617207970000000, 0.868448250000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 29 coordinates: [ 0.194974150000000, 0.805025850000000, 0.703153910000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 30 coordinates: [ 0.610051700000000, 0.805025850000000, 0.703153910000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 31 coordinates: [ 0.194974150000000, 0.389948300000000, 0.703153910000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 32 coordinates: [ 0.382792030000000, 0.191396020000000, 0.868448250000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 33 coordinates: [ 0.138359180000000, 0.861640820000000, 0.963512750000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 34 coordinates: [ 0.723281630000000, 0.861640820000000, 0.963512750000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 35 coordinates: [ 0.138359180000000, 0.276718370000000, 0.963512750000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 36 coordinates: [ 0.524729350000000, 0.475270650000000, 0.798218410000000 ] mass: 18.998403 reduced_to: 12 - symbol: Na # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.097921600000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.235411730000000 ] mass: 22.989769 reduced_to: 38 - symbol: Na # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.431254940000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.568745060000000 ] mass: 22.989769 reduced_to: 38 - symbol: Na # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.764588270000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.902078400000000 ] mass: 22.989769 reduced_to: 38 - symbol: Al # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 44 - symbol: Al # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 44 - symbol: Al # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 44 - symbol: Cs # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.113989330000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.219344000000000 ] mass: 132.905452 reduced_to: 50 - symbol: Cs # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.038774660000000 ] mass: 132.905452 reduced_to: 51 - symbol: Cs # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.294558670000000 ] mass: 132.905452 reduced_to: 52 - symbol: Cs # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.447322660000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.552677340000000 ] mass: 132.905452 reduced_to: 50 - symbol: Cs # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.372108000000000 ] mass: 132.905452 reduced_to: 51 - symbol: Cs # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.627892000000000 ] mass: 132.905452 reduced_to: 52 - symbol: Cs # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.780656000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 58 coordinates: [ 0.333333330000000, 0.666666670000000, 0.886010670000000 ] mass: 132.905452 reduced_to: 50 - symbol: Cs # 59 coordinates: [ 0.666666670000000, 0.333333330000000, 0.705441330000000 ] mass: 132.905452 reduced_to: 51 - symbol: Cs # 60 coordinates: [ 0.666666670000000, 0.333333330000000, 0.961225340000000 ] mass: 132.905452 reduced_to: 52displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0765079900000000, 0.0247171200000000, -0.0362851700000000 ] - [ -0.0036619400000000, -0.0002771100000000, -0.0000715900000000 ] - [ 0.0036372900000000, 0.0044315600000000, 0.0109062100000000 ] - [ 0.0037956200000000, -0.0131209100000000, -0.0009420700000000 ] - [ 0.0001998100000000, -0.0000065600000000, -0.0000539600000000 ] - [ -0.0000979200000000, 0.0000182800000000, 0.0000517000000000 ] - [ 0.0000201500000000, 0.0000837500000000, -0.0000756000000000 ] - [ 0.0246850400000000, 0.0009408600000000, -0.0012592100000000 ] - [ 0.0005013700000000, -0.0002410100000000, 0.0001588000000000 ] - [ -0.0001031000000000, -0.0006004300000000, 0.0012045300000000 ] - [ 0.0007444700000000, 0.0002469700000000, 0.0017227000000000 ] - [ 0.0014096600000000, -0.0012451600000000, 0.0010670700000000 ] - [ -0.0000198900000000, 0.0000110600000000, 0.0001648600000000 ] - [ -0.0000198500000000, -0.0000065500000000, 0.0000487100000000 ] - [ -0.0000070200000000, 0.0000272800000000, 0.0000531100000000 ] - [ 0.0000093200000000, 0.0000014800000000, 0.0001711900000000 ] - [ -0.0002760600000000, 0.0001233700000000, 0.0002285500000000 ] - [ 0.0003181200000000, 0.0000491100000000, 0.0001779700000000 ] - [ 0.0000766500000000, -0.0003392800000000, 0.0000714100000000 ] - [ 0.0000093200000000, -0.0000040000000000, 0.0001656300000000 ] - [ 0.0000464600000000, -0.0000271000000000, 0.0001238600000000 ] - [ -0.0000357000000000, -0.0000110100000000, 0.0001249500000000 ] - [ -0.0000097000000000, 0.0000481400000000, 0.0001167200000000 ] - [ 0.0000295000000000, -0.0000185700000000, 0.0000484500000000 ] - [ 0.0000022400000000, -0.0000013000000000, 0.0001450900000000 ] - [ -0.0000202100000000, -0.0000022700000000, 0.0000696900000000 ] - [ -0.0000090200000000, 0.0000189200000000, 0.0000694700000000 ] - [ 0.0000081100000000, 0.0000212100000000, 0.0001472000000000 ] - [ -0.0000588500000000, 0.0000335400000000, 0.0000533100000000 ] - [ 0.0000521800000000, 0.0000190700000000, 0.0000543700000000 ] - [ 0.0000096100000000, -0.0000523200000000, 0.0000528000000000 ] - [ -0.0000095700000000, -0.0000151100000000, 0.0001428900000000 ] - [ 0.0000905000000000, -0.0000364200000000, 0.0001801500000000 ] - [ -0.0000864600000000, -0.0000337300000000, 0.0001674300000000 ] - [ -0.0000017300000000, 0.0000658600000000, 0.0001753900000000 ] - [ 0.0000374400000000, -0.0000217500000000, 0.0000760500000000 ] - [ -0.0000533800000000, -0.0007564300000000, 0.0000064600000000 ] - [ 0.0061408700000000, -0.0034051500000000, 0.0043246100000000 ] - [ -0.0000045000000000, 0.0000113600000000, 0.0000654000000000 ] - [ 0.0000002700000000, -0.0000004400000000, -0.0002782200000000 ] - [ 0.0000014700000000, -0.0000005500000000, 0.0000364400000000 ] - [ -0.0000000900000000, 0.0000007400000000, -0.0002139100000000 ] - [ -0.0000459600000000, -0.0000559600000000, -0.0002132700000000 ] - [ 0.0374786100000000, -0.0117613400000000, 0.0188285800000000 ] - [ -0.0005213600000000, 0.0006363700000000, -0.0014965000000000 ] - [ -0.0000000100000000, 0.0000004800000000, -0.0002862400000000 ] - [ 0.0000024200000000, -0.0000004000000000, -0.0002449700000000 ] - [ -0.0000015300000000, 0.0000005000000000, -0.0002621700000000 ] - [ -0.0006325200000000, 0.0004947000000000, -0.0001947600000000 ] - [ 0.0014700900000000, 0.0002718900000000, 0.0019177400000000 ] - [ 0.0000285300000000, 0.0001946400000000, 0.0022629600000000 ] - [ 0.0013264800000000, -0.0003720400000000, 0.0010068200000000 ] - [ 0.0000047700000000, -0.0000079800000000, 0.0022794800000000 ] - [ 0.0000001100000000, 0.0000000900000000, -0.0024951800000000 ] - [ 0.0000395100000000, -0.0000534600000000, -0.0022011000000000 ] - [ -0.0000003100000000, -0.0000000100000000, 0.0018576400000000 ] - [ 0.0000006500000000, -0.0000000100000000, -0.0010330900000000 ] - [ 0.0000010000000000, -0.0000002000000000, 0.0010303800000000 ] - [ 0.0000013700000000, -0.0000001100000000, -0.0011922400000000 ] - [ 0.0000056800000000, 0.0000062900000000, -0.0027574900000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0782476300000000, -0.0257203200000000, 0.0377789700000000 ] - [ 0.0036331200000000, 0.0001991100000000, 0.0001163700000000 ] - [ -0.0036135100000000, -0.0044389800000000, -0.0110516700000000 ] - [ -0.0037448600000000, 0.0131641800000000, 0.0010009000000000 ] - [ -0.0003371000000000, 0.0000880600000000, -0.0000951300000000 ] - [ 0.0002085700000000, 0.0000282200000000, -0.0002123500000000 ] - [ 0.0000009700000000, -0.0002114400000000, -0.0000723000000000 ] - [ -0.0251485300000000, -0.0009416100000000, 0.0013115000000000 ] - [ -0.0004024900000000, 0.0001815300000000, -0.0000566400000000 ] - [ 0.0000232900000000, 0.0005837800000000, -0.0011039500000000 ] - [ -0.0007671400000000, -0.0001720800000000, -0.0016011900000000 ] - [ -0.0013608200000000, 0.0012309800000000, -0.0011492300000000 ] - [ -0.0000447400000000, 0.0000261400000000, -0.0000481300000000 ] - [ -0.0000152100000000, 0.0000022200000000, -0.0001710700000000 ] - [ -0.0000096800000000, 0.0000112000000000, -0.0001717300000000 ] - [ 0.0000087800000000, -0.0000335800000000, -0.0000466000000000 ] - [ 0.0001553100000000, -0.0000542800000000, -0.0002712700000000 ] - [ -0.0002077700000000, -0.0000030100000000, -0.0002123300000000 ] - [ -0.0000598600000000, 0.0002233300000000, -0.0001066400000000 ] - [ 0.0000328700000000, 0.0000108600000000, -0.0000467100000000 ] - [ 0.0000752100000000, -0.0000432600000000, -0.0000815600000000 ] - [ -0.0000663700000000, -0.0000278600000000, -0.0000815600000000 ] - [ -0.0000099200000000, 0.0000704600000000, -0.0000819700000000 ] - [ 0.0000284900000000, -0.0000148000000000, -0.0001704700000000 ] - [ -0.0000337600000000, 0.0000199600000000, -0.0000715000000000 ] - [ 0.0000017300000000, 0.0000106400000000, -0.0001354400000000 ] - [ -0.0000084700000000, -0.0000055500000000, -0.0001352100000000 ] - [ 0.0000080100000000, -0.0000205200000000, -0.0000700900000000 ] - [ -0.0000280800000000, 0.0000165800000000, -0.0001554700000000 ] - [ 0.0000189300000000, 0.0000008100000000, -0.0001557500000000 ] - [ 0.0000095300000000, -0.0000164100000000, -0.0001554500000000 ] - [ 0.0000218400000000, 0.0000037100000000, -0.0000693900000000 ] - [ 0.0000487100000000, -0.0000408800000000, -0.0000277400000000 ] - [ -0.0000361200000000, -0.0000168400000000, -0.0000192100000000 ] - [ -0.0000171600000000, 0.0000590200000000, -0.0000197900000000 ] - [ 0.0000097000000000, -0.0000048900000000, -0.0001340800000000 ] - [ 0.0000630400000000, 0.0007568500000000, 0.0001981800000000 ] - [ -0.0056948300000000, 0.0031257900000000, -0.0043337300000000 ] - [ 0.0000055500000000, -0.0000096800000000, 0.0002761600000000 ] - [ -0.0000002400000000, 0.0000001900000000, -0.0000631700000000 ] - [ 0.0000008600000000, 0.0000004500000000, 0.0002543100000000 ] - [ -0.0000002200000000, -0.0000000900000000, 0.0000096700000000 ] - [ 0.0000476100000000, 0.0000575800000000, 0.0002124400000000 ] - [ -0.0393467200000000, 0.0130552900000000, -0.0206245100000000 ] - [ 0.0005263100000000, -0.0006281500000000, 0.0014706400000000 ] - [ 0.0000003400000000, 0.0000003600000000, 0.0002843500000000 ] - [ 0.0000000700000000, -0.0000001200000000, 0.0002576300000000 ] - [ -0.0000000400000000, 0.0000013900000000, 0.0002791100000000 ] - [ 0.0006525900000000, -0.0004936700000000, -0.0021312700000000 ] - [ -0.0014531900000000, -0.0002770900000000, -0.0000891800000000 ] - [ -0.0000291000000000, -0.0001960800000000, 0.0030899700000000 ] - [ -0.0013428700000000, 0.0003823500000000, 0.0011487200000000 ] - [ -0.0000041400000000, 0.0000085600000000, 0.0024560700000000 ] - [ 0.0000003100000000, 0.0000001400000000, -0.0022397700000000 ] - [ -0.0000382000000000, 0.0000533100000000, -0.0017711600000000 ] - [ -0.0000012800000000, 0.0000010000000000, 0.0021132800000000 ] - [ -0.0000003200000000, 0.0000006200000000, -0.0007837300000000 ] - [ -0.0000001500000000, 0.0000007600000000, 0.0012956700000000 ] - [ 0.0000003600000000, 0.0000002800000000, -0.0009371200000000 ] - [ -0.0000068300000000, -0.0000045200000000, -0.0025986900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0363999600000000, 0.0210155300000000, -0.0657130900000000 ] - [ 0.0000778600000000, -0.0126042500000000, 0.0114473400000000 ] - [ 0.0109545300000000, 0.0062347000000000, 0.0114473400000000 ] - [ 0.0003413200000000, -0.0013653500000000, -0.0076039000000000 ] - [ -0.0002594000000000, 0.0001497700000000, 0.0011379700000000 ] - [ 0.0000287500000000, 0.0001342000000000, 0.0007365100000000 ] - [ -0.0001018400000000, -0.0000919900000000, 0.0007365100000000 ] - [ 0.0013530900000000, 0.0003870800000000, -0.0076039000000000 ] - [ 0.0005696300000000, -0.0003288800000000, -0.0005690500000000 ] - [ 0.0002018500000000, -0.0011027100000000, 0.0011656700000000 ] - [ 0.0010559000000000, 0.0003765400000000, 0.0011656700000000 ] - [ 0.0011280500000000, -0.0006512800000000, -0.0025781300000000 ] - [ 0.0000706100000000, -0.0000407700000000, 0.0010540400000000 ] - [ -0.0001336700000000, -0.0000718100000000, 0.0009261600000000 ] - [ -0.0000046500000000, 0.0001516700000000, 0.0009261600000000 ] - [ 0.0000106500000000, 0.0001002800000000, 0.0010600400000000 ] - [ -0.0001359400000000, 0.0000784800000000, 0.0008846400000000 ] - [ 0.0000089300000000, -0.0001907800000000, 0.0009156000000000 ] - [ 0.0001696900000000, 0.0000876600000000, 0.0009156000000000 ] - [ -0.0000815200000000, -0.0000593600000000, 0.0010600400000000 ] - [ -0.0000719100000000, 0.0000415200000000, 0.0010026700000000 ] - [ 0.0000761100000000, 0.0000540500000000, 0.0009984400000000 ] - [ -0.0000087500000000, -0.0000929400000000, 0.0009984400000000 ] - [ 0.0001468600000000, -0.0000847900000000, 0.0009300400000000 ] - [ 0.0000871400000000, -0.0000503100000000, 0.0010334300000000 ] - [ -0.0001178600000000, -0.0000568800000000, 0.0009634800000000 ] - [ -0.0000096700000000, 0.0001305100000000, 0.0009634800000000 ] - [ 0.0000065000000000, 0.0001169900000000, 0.0010327700000000 ] - [ -0.0001675000000000, 0.0000967100000000, 0.0009182500000000 ] - [ 0.0001596600000000, 0.0000811100000000, 0.0009182300000000 ] - [ 0.0000095900000000, -0.0001788300000000, 0.0009182300000000 ] - [ -0.0000980700000000, -0.0000641200000000, 0.0010327700000000 ] - [ -0.0000442600000000, 0.0000255500000000, 0.0010390100000000 ] - [ 0.0000545000000000, 0.0000758100000000, 0.0010643700000000 ] - [ -0.0000384000000000, -0.0000851000000000, 0.0010643700000000 ] - [ 0.0001288000000000, -0.0000743600000000, 0.0009671800000000 ] - [ 0.0009127300000000, -0.0005269700000000, 0.0002776900000000 ] - [ 0.0031584200000000, -0.0018235200000000, 0.0069032000000000 ] - [ 0.0000027400000000, -0.0000015800000000, -0.0008700100000000 ] - [ -0.0000016500000000, 0.0000009500000000, -0.0011965100000000 ] - [ 0.0000014200000000, -0.0000008200000000, -0.0008805600000000 ] - [ 0.0000016900000000, -0.0000009800000000, -0.0011264900000000 ] - [ 0.0001897800000000, -0.0001095700000000, -0.0023574900000000 ] - [ 0.0169501900000000, -0.0097862000000000, 0.0414422800000000 ] - [ -0.0008444100000000, 0.0004875200000000, -0.0017039900000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0025845500000000 ] - [ 0.0000008900000000, -0.0000005100000000, -0.0023762100000000 ] - [ -0.0000020800000000, 0.0000012000000000, -0.0025915200000000 ] - [ 0.0004432700000000, -0.0002559200000000, 0.0006636700000000 ] - [ 0.0003675800000000, -0.0002122200000000, 0.0071790500000000 ] - [ -0.0002330700000000, 0.0001345600000000, 0.0013316400000000 ] - [ 0.0000011500000000, -0.0000006600000000, 0.0034300400000000 ] - [ -0.0000027200000000, 0.0000015700000000, 0.0011377700000000 ] - [ -0.0000004600000000, 0.0000002700000000, -0.0035599900000000 ] - [ 0.0001093600000000, -0.0000631400000000, -0.0029758500000000 ] - [ -0.0000008800000000, 0.0000005100000000, 0.0007783200000000 ] - [ 0.0000001200000000, -0.0000000700000000, -0.0020921400000000 ] - [ -0.0000010500000000, 0.0000006100000000, -0.0000300700000000 ] - [ 0.0000006200000000, -0.0000003600000000, -0.0022747600000000 ] - [ -0.0000202700000000, 0.0000117000000000, -0.0038799100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0376658400000000, -0.0217463800000000, 0.0668478800000000 ] - [ -0.0001032200000000, 0.0128655800000000, -0.0117381200000000 ] - [ -0.0111935300000000, -0.0063434000000000, -0.0117381200000000 ] - [ -0.0002741900000000, 0.0012499900000000, 0.0076600200000000 ] - [ 0.0001258800000000, -0.0000726800000000, -0.0012990000000000 ] - [ 0.0000878800000000, -0.0000894700000000, -0.0008948300000000 ] - [ 0.0001214300000000, -0.0000313700000000, -0.0008948300000000 ] - [ -0.0012196200000000, -0.0003875400000000, 0.0076600200000000 ] - [ -0.0004802700000000, 0.0002772800000000, 0.0006618600000000 ] - [ -0.0002610800000000, 0.0010727600000000, -0.0010470300000000 ] - [ -0.0010595800000000, -0.0003102800000000, -0.0010470300000000 ] - [ -0.0010901600000000, 0.0006294000000000, 0.0025305000000000 ] - [ -0.0001355800000000, 0.0000782800000000, -0.0009360000000000 ] - [ 0.0000920600000000, 0.0000630900000000, -0.0010454400000000 ] - [ -0.0000086100000000, -0.0001112700000000, -0.0010454400000000 ] - [ 0.0000077200000000, -0.0001394500000000, -0.0009354600000000 ] - [ 0.0000209700000000, -0.0000121100000000, -0.0009365400000000 ] - [ 0.0000915900000000, 0.0002253300000000, -0.0009624200000000 ] - [ -0.0001493400000000, -0.0001919800000000, -0.0009624200000000 ] - [ 0.0001246200000000, 0.0000630400000000, -0.0009354600000000 ] - [ 0.0001855600000000, -0.0001071300000000, -0.0009483300000000 ] - [ -0.0001777600000000, -0.0000920400000000, -0.0009492600000000 ] - [ -0.0000091700000000, 0.0001999700000000, -0.0009492600000000 ] - [ -0.0000806800000000, 0.0000465800000000, -0.0010499900000000 ] - [ -0.0001270900000000, 0.0000733800000000, -0.0009615000000000 ] - [ 0.0000954500000000, 0.0000639900000000, -0.0010279700000000 ] - [ -0.0000076900000000, -0.0001146600000000, -0.0010279700000000 ] - [ 0.0000088800000000, -0.0001291600000000, -0.0009607300000000 ] - [ 0.0000828900000000, -0.0000478600000000, -0.0010262300000000 ] - [ -0.0000912000000000, -0.0000635500000000, -0.0010261400000000 ] - [ 0.0000094400000000, 0.0001107500000000, -0.0010261400000000 ] - [ 0.0001163000000000, 0.0000568900000000, -0.0009607300000000 ] - [ 0.0001729500000000, -0.0000998500000000, -0.0008741000000000 ] - [ -0.0001654200000000, -0.0001191500000000, -0.0009001200000000 ] - [ 0.0000204800000000, 0.0002028300000000, -0.0009001200000000 ] - [ -0.0000833000000000, 0.0000480900000000, -0.0010266100000000 ] - [ -0.0009196100000000, 0.0005309400000000, -0.0000840000000000 ] - [ -0.0030180100000000, 0.0017424500000000, -0.0071205100000000 ] - [ -0.0000027400000000, 0.0000015800000000, 0.0012034700000000 ] - [ 0.0000002000000000, -0.0000001100000000, 0.0008576700000000 ] - [ 0.0000005800000000, -0.0000003400000000, 0.0011683500000000 ] - [ -0.0000016300000000, 0.0000009400000000, 0.0009240800000000 ] - [ -0.0001914200000000, 0.0001105200000000, 0.0023526800000000 ] - [ -0.0183380100000000, 0.0105874600000000, -0.0422514500000000 ] - [ 0.0008343500000000, -0.0004817100000000, 0.0016993900000000 ] - [ 0.0000023400000000, -0.0000013500000000, 0.0025791800000000 ] - [ 0.0000015000000000, -0.0000008600000000, 0.0023835900000000 ] - [ -0.0000008700000000, 0.0000005000000000, 0.0026008600000000 ] - [ -0.0004123900000000, 0.0002380900000000, -0.0030545100000000 ] - [ -0.0003664700000000, 0.0002115800000000, -0.0053449200000000 ] - [ 0.0002367500000000, -0.0001366900000000, 0.0040236700000000 ] - [ -0.0000554400000000, 0.0000320100000000, -0.0011627600000000 ] - [ 0.0000035000000000, -0.0000020200000000, 0.0035934700000000 ] - [ 0.0000002600000000, -0.0000001500000000, -0.0011775000000000 ] - [ -0.0001064300000000, 0.0000614400000000, -0.0009968000000000 ] - [ -0.0000003300000000, 0.0000001900000000, 0.0031891500000000 ] - [ 0.0000001000000000, -0.0000000600000000, 0.0002753000000000 ] - [ 0.0000011500000000, -0.0000006600000000, 0.0023518000000000 ] - [ 0.0000009400000000, -0.0000005400000000, 0.0001422500000000 ] - [ 0.0000192300000000, -0.0000111000000000, -0.0014793800000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002519300000000, -0.0000378100000000, -0.0001581400000000 ] - [ -0.0000695100000000, 0.0002707700000000, -0.0002721300000000 ] - [ 0.0000040300000000, 0.0006358200000000, 0.0007816600000000 ] - [ 0.0000674900000000, 0.0001300900000000, -0.0000403600000000 ] - [ -0.0816438300000000, 0.0258635700000000, 0.0292976600000000 ] - [ 0.0287695400000000, 0.0004314400000000, 0.0005204500000000 ] - [ 0.0041394700000000, -0.0145061700000000, 0.0004269000000000 ] - [ -0.0001429100000000, -0.0000650300000000, 0.0000642400000000 ] - [ 0.0000632800000000, -0.0000365400000000, -0.0000763700000000 ] - [ -0.0000459100000000, -0.0000108100000000, -0.0000715500000000 ] - [ -0.0000147500000000, 0.0000429200000000, -0.0000666800000000 ] - [ 0.0004636900000000, -0.0002185600000000, 0.0004895900000000 ] - [ -0.0000445200000000, 0.0000256100000000, -0.0000639300000000 ] - [ -0.0000055100000000, 0.0000052700000000, -0.0001878500000000 ] - [ -0.0000088400000000, 0.0000074000000000, -0.0001845300000000 ] - [ 0.0000083700000000, -0.0000274900000000, -0.0000582100000000 ] - [ -0.0000407400000000, 0.0000240300000000, -0.0001476400000000 ] - [ 0.0000415200000000, 0.0000173200000000, -0.0001371700000000 ] - [ 0.0000071700000000, -0.0000441300000000, -0.0001365300000000 ] - [ 0.0000319800000000, 0.0000104300000000, -0.0000625600000000 ] - [ 0.0000727600000000, -0.0000423500000000, -0.0000981500000000 ] - [ -0.0000640200000000, -0.0000268200000000, -0.0000977100000000 ] - [ -0.0000102900000000, 0.0000826100000000, -0.0001069900000000 ] - [ 0.0000172900000000, -0.0000099600000000, -0.0001864700000000 ] - [ -0.0002279200000000, 0.0000961600000000, -0.0000366800000000 ] - [ -0.0000296300000000, 0.0000156200000000, -0.0001443300000000 ] - [ -0.0000160300000000, 0.0000206900000000, -0.0001730100000000 ] - [ -0.0000486000000000, -0.0002001800000000, 0.0002405400000000 ] - [ -0.0000319200000000, 0.0000179200000000, -0.0001714600000000 ] - [ 0.0000228900000000, 0.0000025800000000, -0.0001710000000000 ] - [ 0.0000091400000000, -0.0000191300000000, -0.0001719800000000 ] - [ 0.0002609300000000, 0.0001598600000000, 0.0000796000000000 ] - [ 0.0013163700000000, -0.0013241400000000, -0.0014773400000000 ] - [ -0.0030091600000000, -0.0001239500000000, 0.0002879100000000 ] - [ 0.0025598400000000, 0.0033985500000000, -0.0093176800000000 ] - [ 0.0000449900000000, -0.0000114900000000, -0.0001356900000000 ] - [ 0.0043454600000000, -0.0011799200000000, 0.0008522000000000 ] - [ 0.0000296100000000, -0.0000070000000000, 0.0001160400000000 ] - [ -0.0000008600000000, 0.0000032500000000, 0.0003018400000000 ] - [ -0.0000001700000000, -0.0000014900000000, -0.0000451000000000 ] - [ 0.0000021900000000, 0.0000031300000000, 0.0002944100000000 ] - [ 0.0000866400000000, 0.0004085300000000, 0.0005321800000000 ] - [ 0.0416291700000000, -0.0142183500000000, -0.0212689100000000 ] - [ -0.0005356100000000, -0.0003230200000000, -0.0003455000000000 ] - [ 0.0000032700000000, 0.0000009800000000, 0.0002899500000000 ] - [ 0.0000008200000000, 0.0000011400000000, 0.0003253600000000 ] - [ 0.0000009300000000, 0.0000017700000000, 0.0003047300000000 ] - [ 0.0000400600000000, -0.0001264700000000, 0.0000851400000000 ] - [ -0.0002814900000000, 0.0001136300000000, -0.0023993100000000 ] - [ 0.0000256700000000, 0.0000267700000000, 0.0009554700000000 ] - [ 0.0016778100000000, 0.0012820300000000, 0.0016193000000000 ] - [ -0.0000076700000000, 0.0000014200000000, 0.0012190700000000 ] - [ 0.0000002000000000, 0.0000005700000000, 0.0025186000000000 ] - [ 0.0000000900000000, 0.0000004500000000, -0.0022203300000000 ] - [ 0.0000001500000000, 0.0000008700000000, -0.0018364300000000 ] - [ -0.0000014000000000, 0.0000005900000000, 0.0021345200000000 ] - [ -0.0000024400000000, 0.0000084100000000, -0.0007571900000000 ] - [ -0.0000932200000000, -0.0002181400000000, 0.0014853700000000 ] - [ -0.0000000200000000, -0.0000000900000000, -0.0009115100000000 ] - [ 0.0003822400000000, -0.0003331600000000, -0.0014863200000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002876600000000, 0.0000571400000000, 0.0002287500000000 ] - [ 0.0000514500000000, -0.0002595900000000, 0.0001885900000000 ] - [ -0.0000273300000000, -0.0006352100000000, -0.0008739800000000 ] - [ -0.0000512600000000, -0.0001179400000000, 0.0001238900000000 ] - [ 0.0792456500000000, -0.0244973400000000, -0.0277757700000000 ] - [ -0.0280514600000000, -0.0003988700000000, -0.0006934500000000 ] - [ -0.0041702100000000, 0.0143195600000000, -0.0005819700000000 ] - [ 0.0001588700000000, 0.0000560000000000, 0.0000032000000000 ] - [ 0.0000463100000000, -0.0000264900000000, 0.0001615900000000 ] - [ -0.0000239700000000, -0.0000032000000000, 0.0001790000000000 ] - [ -0.0000089000000000, 0.0000224300000000, 0.0001746700000000 ] - [ -0.0004192500000000, 0.0001899600000000, -0.0005610300000000 ] - [ -0.0000206000000000, 0.0000100100000000, 0.0001843100000000 ] - [ -0.0000315800000000, -0.0000105100000000, 0.0000611100000000 ] - [ -0.0000096500000000, 0.0000362500000000, 0.0000653900000000 ] - [ 0.0000077700000000, 0.0000020200000000, 0.0001914000000000 ] - [ -0.0000697500000000, 0.0000401100000000, 0.0000949400000000 ] - [ 0.0000666100000000, 0.0000297500000000, 0.0001028400000000 ] - [ 0.0000084300000000, -0.0000752200000000, 0.0001040600000000 ] - [ 0.0000086100000000, -0.0000041500000000, 0.0001837400000000 ] - [ 0.0000410900000000, -0.0000248300000000, 0.0001451700000000 ] - [ -0.0000319400000000, -0.0000085100000000, 0.0001462900000000 ] - [ -0.0000107800000000, 0.0000397500000000, 0.0001398200000000 ] - [ 0.0000432400000000, -0.0000267200000000, 0.0000637000000000 ] - [ 0.0002065800000000, -0.0000849200000000, 0.0001210400000000 ] - [ 0.0000078800000000, -0.0000082300000000, 0.0000741500000000 ] - [ -0.0000033600000000, -0.0000046500000000, 0.0001031900000000 ] - [ 0.0000618200000000, 0.0002076000000000, -0.0001621400000000 ] - [ -0.0000604500000000, 0.0000339000000000, 0.0000711900000000 ] - [ 0.0000472400000000, 0.0000169400000000, 0.0000691100000000 ] - [ 0.0000087000000000, -0.0000514800000000, 0.0000684200000000 ] - [ -0.0002556300000000, -0.0001734800000000, -0.0000038200000000 ] - [ -0.0011828300000000, 0.0012388200000000, 0.0016153600000000 ] - [ 0.0028884100000000, 0.0001456300000000, -0.0000320200000000 ] - [ -0.0026222500000000, -0.0032767400000000, 0.0094387200000000 ] - [ 0.0000066300000000, -0.0000189400000000, 0.0000766300000000 ] - [ -0.0042549000000000, 0.0011127700000000, -0.0004791700000000 ] - [ -0.0000344300000000, 0.0000074800000000, -0.0004159100000000 ] - [ -0.0000002300000000, 0.0000000900000000, 0.0000443000000000 ] - [ -0.0000005700000000, -0.0000002200000000, -0.0003032800000000 ] - [ 0.0000011300000000, -0.0000042200000000, 0.0000011400000000 ] - [ -0.0000840900000000, -0.0004064000000000, -0.0007515600000000 ] - [ -0.0398421700000000, 0.0129527800000000, 0.0194045800000000 ] - [ 0.0005316400000000, 0.0003265000000000, 0.0003395500000000 ] - [ -0.0000037300000000, -0.0000011500000000, -0.0003093700000000 ] - [ -0.0000017300000000, 0.0000006500000000, -0.0003280400000000 ] - [ 0.0000000300000000, -0.0000014000000000, -0.0002929000000000 ] - [ -0.0000428900000000, 0.0001282800000000, -0.0000654200000000 ] - [ 0.0002403900000000, -0.0000995600000000, 0.0001164400000000 ] - [ -0.0000255500000000, -0.0000267900000000, 0.0008561700000000 ] - [ -0.0017068600000000, -0.0012929400000000, 0.0037482500000000 ] - [ 0.0000049000000000, -0.0000003900000000, 0.0009029600000000 ] - [ -0.0000014400000000, -0.0000005100000000, 0.0022196000000000 ] - [ -0.0000011000000000, -0.0000000900000000, -0.0025205800000000 ] - [ 0.0000001900000000, -0.0000002500000000, -0.0021343000000000 ] - [ -0.0000018500000000, -0.0000001700000000, 0.0018310700000000 ] - [ 0.0000015400000000, -0.0000083300000000, -0.0010556300000000 ] - [ 0.0000890500000000, 0.0002182400000000, 0.0008315100000000 ] - [ 0.0000003800000000, 0.0000002500000000, -0.0012153000000000 ] - [ -0.0004341600000000, 0.0003564800000000, -0.0039202200000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000044100000000, 0.0000025500000000, 0.0012556200000000 ] - [ -0.0011727000000000, -0.0012574700000000, 0.0010717400000000 ] - [ 0.0005026500000000, 0.0016443200000000, 0.0010717400000000 ] - [ -0.0001328400000000, 0.0000663900000000, 0.0008492600000000 ] - [ 0.0276703500000000, -0.0159754900000000, -0.0685619700000000 ] - [ -0.0006290900000000, -0.0002141900000000, -0.0088496700000000 ] - [ -0.0001290500000000, 0.0006519000000000, -0.0088496700000000 ] - [ -0.0001239100000000, 0.0000818500000000, 0.0008492600000000 ] - [ -0.0000791800000000, 0.0000457100000000, 0.0010011200000000 ] - [ 0.0000975400000000, 0.0000614800000000, 0.0010136700000000 ] - [ -0.0000044800000000, -0.0001152100000000, 0.0010136700000000 ] - [ 0.0001353000000000, -0.0000781200000000, -0.0006588400000000 ] - [ 0.0000700300000000, -0.0000404300000000, 0.0010320400000000 ] - [ -0.0001237200000000, -0.0000641300000000, 0.0009120100000000 ] - [ -0.0000063200000000, 0.0001392100000000, 0.0009120100000000 ] - [ 0.0000094000000000, 0.0000983300000000, 0.0010352500000000 ] - [ -0.0001786700000000, 0.0001031500000000, 0.0009214200000000 ] - [ 0.0001717500000000, 0.0000870500000000, 0.0009219200000000 ] - [ 0.0000104900000000, -0.0001922600000000, 0.0009219200000000 ] - [ -0.0000804600000000, -0.0000573000000000, 0.0010352500000000 ] - [ -0.0000701700000000, 0.0000405100000000, 0.0009797800000000 ] - [ 0.0000751900000000, 0.0000541300000000, 0.0009767000000000 ] - [ -0.0000092900000000, -0.0000921800000000, 0.0009767000000000 ] - [ 0.0001375600000000, -0.0000794200000000, 0.0009125200000000 ] - [ 0.0002310500000000, -0.0001334000000000, 0.0009494400000000 ] - [ -0.0001100300000000, -0.0000531600000000, 0.0009466000000000 ] - [ -0.0000089700000000, 0.0001218700000000, 0.0009466000000000 ] - [ -0.0000980100000000, 0.0001549100000000, 0.0009764500000000 ] - [ -0.0001599900000000, 0.0000923700000000, 0.0008907300000000 ] - [ 0.0001524200000000, 0.0000773800000000, 0.0008910300000000 ] - [ 0.0000092000000000, -0.0001706900000000, 0.0008910300000000 ] - [ -0.0001831600000000, 0.0000074200000000, 0.0009764500000000 ] - [ -0.0014779600000000, 0.0008533000000000, -0.0024291100000000 ] - [ -0.0002093000000000, 0.0107929700000000, 0.0107882500000000 ] - [ -0.0094516400000000, -0.0052152300000000, 0.0107882500000000 ] - [ 0.0001289100000000, -0.0000744300000000, 0.0009231200000000 ] - [ 0.0012714200000000, -0.0007340500000000, 0.0069917500000000 ] - [ -0.0000431300000000, 0.0000249000000000, -0.0011840800000000 ] - [ -0.0000006400000000, 0.0000003700000000, -0.0008341800000000 ] - [ -0.0000009700000000, 0.0000005600000000, -0.0011691900000000 ] - [ 0.0000041100000000, -0.0000023700000000, -0.0008587000000000 ] - [ 0.0005272700000000, -0.0003044200000000, -0.0013441700000000 ] - [ -0.0185228100000000, 0.0106941500000000, 0.0442861700000000 ] - [ 0.0011168800000000, -0.0006448300000000, -0.0017454400000000 ] - [ -0.0000073600000000, 0.0000042500000000, -0.0023329000000000 ] - [ 0.0000020100000000, -0.0000011600000000, -0.0025370600000000 ] - [ 0.0000011300000000, -0.0000006600000000, -0.0023183200000000 ] - [ -0.0000238200000000, 0.0000137500000000, -0.0024718400000000 ] - [ 0.0001832300000000, -0.0001057900000000, 0.0018963300000000 ] - [ -0.0000676300000000, 0.0000390500000000, -0.0002763500000000 ] - [ -0.0002598700000000, 0.0001500400000000, 0.0098561000000000 ] - [ 0.0000093400000000, -0.0000053900000000, -0.0001231000000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0012086000000000 ] - [ 0.0000003600000000, -0.0000002100000000, -0.0035349400000000 ] - [ 0.0000013300000000, -0.0000007700000000, -0.0031577300000000 ] - [ -0.0000006200000000, 0.0000003600000000, 0.0008042000000000 ] - [ 0.0000012000000000, -0.0000006900000000, -0.0020647700000000 ] - [ -0.0004053200000000, 0.0002340100000000, 0.0001759300000000 ] - [ 0.0000002900000000, -0.0000001700000000, -0.0022428600000000 ] - [ 0.0012550600000000, -0.0007246100000000, 0.0026942700000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000410700000000, 0.0000237100000000, -0.0011818000000000 ] - [ 0.0011412200000000, 0.0012516700000000, -0.0011365800000000 ] - [ -0.0005133600000000, -0.0016141600000000, -0.0011365800000000 ] - [ 0.0001447300000000, -0.0000832700000000, -0.0007823100000000 ] - [ -0.0294177500000000, 0.0169843500000000, 0.0694516300000000 ] - [ 0.0005793500000000, 0.0002497700000000, 0.0086718200000000 ] - [ 0.0000733700000000, -0.0006266100000000, 0.0086718200000000 ] - [ 0.0001444800000000, -0.0000837100000000, -0.0007823100000000 ] - [ 0.0001585400000000, -0.0000915300000000, -0.0008837600000000 ] - [ -0.0001551600000000, -0.0000728200000000, -0.0008939800000000 ] - [ -0.0000145100000000, 0.0001707800000000, -0.0008939800000000 ] - [ -0.0000960200000000, 0.0000554400000000, 0.0005763000000000 ] - [ -0.0001358200000000, 0.0000784200000000, -0.0009140800000000 ] - [ 0.0000809800000000, 0.0000543500000000, -0.0010316300000000 ] - [ -0.0000065800000000, -0.0000973000000000, -0.0010316300000000 ] - [ 0.0000093500000000, -0.0001371600000000, -0.0009094200000000 ] - [ 0.0000668800000000, -0.0000386100000000, -0.0009749400000000 ] - [ -0.0000718300000000, -0.0000506500000000, -0.0009715200000000 ] - [ 0.0000079500000000, 0.0000875300000000, -0.0009715200000000 ] - [ 0.0001234600000000, 0.0000604800000000, -0.0009094200000000 ] - [ 0.0001767900000000, -0.0001020700000000, -0.0009201500000000 ] - [ -0.0001714500000000, -0.0000884200000000, -0.0009226600000000 ] - [ -0.0000091500000000, 0.0001927000000000, -0.0009226600000000 ] - [ -0.0000698200000000, 0.0000403100000000, -0.0010339500000000 ] - [ -0.0002717600000000, 0.0001569000000000, -0.0008739600000000 ] - [ 0.0000871400000000, 0.0000606600000000, -0.0010139800000000 ] - [ -0.0000089600000000, -0.0001057900000000, -0.0010139800000000 ] - [ 0.0001132200000000, -0.0001668600000000, -0.0009022800000000 ] - [ 0.0000809700000000, -0.0000467500000000, -0.0010036900000000 ] - [ -0.0000894100000000, -0.0000628000000000, -0.0010033300000000 ] - [ 0.0000096800000000, 0.0001088300000000, -0.0010033300000000 ] - [ 0.0002011200000000, -0.0000146200000000, -0.0009022800000000 ] - [ 0.0016086500000000, -0.0009287600000000, 0.0026167900000000 ] - [ 0.0001084900000000, -0.0110500400000000, -0.0108295500000000 ] - [ 0.0096238600000000, 0.0054310700000000, -0.0108295500000000 ] - [ -0.0000822600000000, 0.0000474900000000, -0.0009833200000000 ] - [ -0.0010399500000000, 0.0006004100000000, -0.0064516800000000 ] - [ 0.0000442300000000, -0.0000255400000000, 0.0008925000000000 ] - [ -0.0000003500000000, 0.0000002000000000, 0.0011679100000000 ] - [ -0.0000010200000000, 0.0000005900000000, 0.0008330400000000 ] - [ -0.0000024900000000, 0.0000014400000000, 0.0011462600000000 ] - [ -0.0005296500000000, 0.0003058000000000, 0.0011412900000000 ] - [ 0.0200749200000000, -0.0115902600000000, -0.0452745600000000 ] - [ -0.0011038000000000, 0.0006372800000000, 0.0017339500000000 ] - [ 0.0000053500000000, -0.0000030900000000, 0.0023139200000000 ] - [ 0.0000007700000000, -0.0000004400000000, 0.0025302500000000 ] - [ 0.0000009500000000, -0.0000005500000000, 0.0023262800000000 ] - [ 0.0000202400000000, -0.0000116800000000, 0.0024795200000000 ] - [ -0.0002358800000000, 0.0001361900000000, -0.0041161800000000 ] - [ 0.0000659700000000, -0.0000380900000000, 0.0020871800000000 ] - [ 0.0002677600000000, -0.0001545900000000, -0.0044745100000000 ] - [ -0.0000108900000000, 0.0000062900000000, 0.0022428100000000 ] - [ 0.0000004700000000, -0.0000002700000000, 0.0035290100000000 ] - [ -0.0000003100000000, 0.0000001800000000, -0.0012058300000000 ] - [ -0.0000004000000000, 0.0000002300000000, -0.0008107000000000 ] - [ -0.0000006500000000, 0.0000003800000000, 0.0031573200000000 ] - [ -0.0000014300000000, 0.0000008300000000, 0.0002518300000000 ] - [ 0.0004086900000000, -0.0002359600000000, 0.0021402000000000 ] - [ 0.0000012800000000, -0.0000007400000000, 0.0001177200000000 ] - [ -0.0013490800000000, 0.0007788900000000, -0.0081817700000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000698200000000, -0.0007481400000000, 0.0009538400000000 ] - [ 0.0056898100000000, 0.0031242300000000, -0.0029827600000000 ] - [ 0.0002529100000000, -0.0000122700000000, -0.0000492400000000 ] - [ -0.0013609600000000, 0.0000073500000000, 0.0000371400000000 ] - [ 0.0041834900000000, -0.0010720700000000, 0.0009991200000000 ] - [ 0.0044013800000000, 0.0012033800000000, -0.0013151000000000 ] - [ 0.0023245400000000, -0.0000627700000000, -0.0000594900000000 ] - [ -0.0000556200000000, 0.0007515000000000, -0.0008837500000000 ] - [ 0.0000858600000000, -0.0000396900000000, -0.0000011000000000 ] - [ -0.0000067400000000, -0.0000005700000000, 0.0000953900000000 ] - [ 0.0000053400000000, 0.0000345100000000, 0.0000532700000000 ] - [ 0.0061561700000000, -0.0034248300000000, 0.0031980900000000 ] - [ -0.0000310600000000, 0.0000167800000000, 0.0000603700000000 ] - [ -0.0000194700000000, -0.0000038100000000, -0.0000625900000000 ] - [ -0.0000088600000000, 0.0000208700000000, -0.0000602900000000 ] - [ 0.0000085300000000, -0.0000134800000000, 0.0000659100000000 ] - [ -0.0000595700000000, 0.0000380600000000, -0.0000212800000000 ] - [ 0.0000570500000000, 0.0000219800000000, -0.0000194500000000 ] - [ 0.0000138300000000, -0.0000619500000000, -0.0000160700000000 ] - [ 0.0000199500000000, 0.0000024400000000, 0.0000602200000000 ] - [ 0.0000599400000000, -0.0000356800000000, 0.0000215400000000 ] - [ -0.0000503700000000, -0.0000195100000000, 0.0000229700000000 ] - [ -0.0000106200000000, 0.0000625700000000, 0.0000155900000000 ] - [ 0.0000289000000000, -0.0000177700000000, -0.0000631400000000 ] - [ -0.0000167800000000, 0.0000167700000000, 0.0000451400000000 ] - [ -0.0000116400000000, 0.0000033400000000, -0.0000371800000000 ] - [ -0.0000098400000000, 0.0000088300000000, -0.0000347300000000 ] - [ 0.0000198100000000, 0.0000005000000000, 0.0000391600000000 ] - [ -0.0000480400000000, 0.0000266200000000, -0.0000499400000000 ] - [ 0.0000385500000000, 0.0000114700000000, -0.0000496300000000 ] - [ 0.0000089100000000, -0.0000375000000000, -0.0000517900000000 ] - [ -0.0000011900000000, -0.0000165400000000, 0.0000348400000000 ] - [ 0.0001591700000000, 0.0003660200000000, 0.0006032200000000 ] - [ 0.0000177500000000, -0.0004343200000000, -0.0004572700000000 ] - [ 0.0007797200000000, 0.0000633200000000, 0.0000801100000000 ] - [ 0.0000240400000000, -0.0000144000000000, -0.0000293300000000 ] - [ -0.0322652700000000, 0.0002257600000000, -0.0000657100000000 ] - [ -0.0000897100000000, 0.0000016100000000, -0.0001464100000000 ] - [ -0.0000020200000000, 0.0000021400000000, 0.0001757300000000 ] - [ 0.0000011000000000, -0.0000009500000000, -0.0001751700000000 ] - [ 0.0000011700000000, -0.0000010500000000, 0.0001498900000000 ] - [ -0.0000676900000000, 0.0000008600000000, -0.0001050900000000 ] - [ -0.0070061900000000, -0.0000033000000000, 0.0000371000000000 ] - [ 0.0080089000000000, -0.0000191400000000, -0.0000089600000000 ] - [ -0.0000405100000000, -0.0000000500000000, -0.0000079700000000 ] - [ -0.0000016500000000, 0.0000007700000000, 0.0000003100000000 ] - [ -0.0000002600000000, -0.0000000400000000, 0.0000073600000000 ] - [ 0.0000003000000000, 0.0000004700000000, 0.0000100200000000 ] - [ 0.0064615700000000, 0.0000423400000000, -0.0011534200000000 ] - [ -0.0011268000000000, 0.0000006100000000, 0.0008996900000000 ] - [ 0.0029231100000000, -0.0000168700000000, 0.0026682600000000 ] - [ 0.0000381600000000, 0.0000001100000000, 0.0010623300000000 ] - [ 0.0000009700000000, -0.0000001400000000, 0.0023692900000000 ] - [ -0.0000003200000000, 0.0000001000000000, -0.0023693300000000 ] - [ 0.0000046500000000, 0.0000001200000000, -0.0019845700000000 ] - [ -0.0000014600000000, 0.0000000600000000, 0.0019833900000000 ] - [ -0.0000008300000000, 0.0000000000000000, -0.0009056400000000 ] - [ 0.0000466300000000, 0.0000000000000000, 0.0011608100000000 ] - [ 0.0000003700000000, -0.0000000100000000, -0.0010623400000000 ] - [ 0.0005407000000000, 0.0000013400000000, -0.0026813700000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001052800000000, 0.0000607800000000, 0.0002290400000000 ] - [ -0.0044019500000000, -0.0025414700000000, 0.0069944400000000 ] - [ 0.0000000000000000, 0.0050829300000000, 0.0069944400000000 ] - [ 0.0000000000000000, -0.0001215600000000, 0.0002290400000000 ] - [ 0.0005157200000000, -0.0002977500000000, 0.0064886600000000 ] - [ -0.0005157200000000, -0.0002977500000000, 0.0064886600000000 ] - [ 0.0000000000000000, 0.0005955000000000, 0.0064886600000000 ] - [ 0.0001052800000000, 0.0000607800000000, 0.0002290400000000 ] - [ 0.0003010600000000, -0.0001738200000000, -0.0009865100000000 ] - [ -0.0003010600000000, -0.0001738200000000, -0.0009865100000000 ] - [ 0.0000000000000000, 0.0003476300000000, -0.0009865100000000 ] - [ 0.0044019500000000, -0.0025414700000000, 0.0069944400000000 ] - [ -0.0001277200000000, 0.0000737400000000, -0.0009604500000000 ] - [ 0.0000870500000000, 0.0000502600000000, -0.0010943200000000 ] - [ 0.0000000000000000, -0.0001005200000000, -0.0010943200000000 ] - [ 0.0000000000000000, -0.0001474800000000, -0.0009604500000000 ] - [ 0.0000973400000000, -0.0000562000000000, -0.0010254300000000 ] - [ -0.0000973400000000, -0.0000562000000000, -0.0010254300000000 ] - [ 0.0000000000000000, 0.0001124000000000, -0.0010254300000000 ] - [ 0.0001277200000000, 0.0000737400000000, -0.0009604500000000 ] - [ 0.0001769700000000, -0.0001021700000000, -0.0009780700000000 ] - [ -0.0001769700000000, -0.0001021700000000, -0.0009780700000000 ] - [ 0.0000000000000000, 0.0002043400000000, -0.0009780700000000 ] - [ -0.0000870500000000, 0.0000502600000000, -0.0010943200000000 ] - [ -0.0001085000000000, 0.0000626400000000, -0.0009953300000000 ] - [ 0.0001005000000000, 0.0000580200000000, -0.0010655000000000 ] - [ 0.0000000000000000, -0.0001160400000000, -0.0010655000000000 ] - [ 0.0000000000000000, -0.0001252900000000, -0.0009953300000000 ] - [ 0.0000920000000000, -0.0000531200000000, -0.0010532800000000 ] - [ -0.0000920000000000, -0.0000531200000000, -0.0010532800000000 ] - [ 0.0000000000000000, 0.0001062400000000, -0.0010532800000000 ] - [ 0.0001085000000000, 0.0000626400000000, -0.0009953300000000 ] - [ 0.0006948200000000, -0.0004011500000000, -0.0011607800000000 ] - [ -0.0006948200000000, -0.0004011500000000, -0.0011607800000000 ] - [ 0.0000000000000000, 0.0008023000000000, -0.0011607800000000 ] - [ -0.0001005000000000, 0.0000580200000000, -0.0010655000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0471743800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000806000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012190600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008894100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011958500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009735900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0173599200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013686300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024657600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026736100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024534000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026917200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0092073200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053580100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011663700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021127700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035875800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011396500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007064600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032235100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003133000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023162000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001807900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015096600000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000887700000000, -0.0000512500000000, -0.0001451700000000 ] - [ 0.0042470400000000, 0.0024520300000000, -0.0070178700000000 ] - [ 0.0000000000000000, -0.0049040600000000, -0.0070178700000000 ] - [ 0.0000000000000000, 0.0001025000000000, -0.0001451700000000 ] - [ -0.0008151700000000, 0.0004706400000000, -0.0069542900000000 ] - [ 0.0008151700000000, 0.0004706400000000, -0.0069542900000000 ] - [ 0.0000000000000000, -0.0009412700000000, -0.0069542900000000 ] - [ -0.0000887700000000, -0.0000512500000000, -0.0001451700000000 ] - [ -0.0002331000000000, 0.0001345800000000, 0.0010885800000000 ] - [ 0.0002331000000000, 0.0001345800000000, 0.0010885800000000 ] - [ 0.0000000000000000, -0.0002691600000000, 0.0010885800000000 ] - [ -0.0042470400000000, 0.0024520300000000, -0.0070178700000000 ] - [ 0.0000856400000000, -0.0000494400000000, 0.0010808500000000 ] - [ -0.0001314100000000, -0.0000758700000000, 0.0009714700000000 ] - [ 0.0000000000000000, 0.0001517400000000, 0.0009714700000000 ] - [ 0.0000000000000000, 0.0000988800000000, 0.0010808500000000 ] - [ -0.0001984700000000, 0.0001145800000000, 0.0009789200000000 ] - [ 0.0001984700000000, 0.0001145800000000, 0.0009789200000000 ] - [ 0.0000000000000000, -0.0002291700000000, 0.0009789200000000 ] - [ -0.0000856400000000, -0.0000494400000000, 0.0010808500000000 ] - [ -0.0000775000000000, 0.0000447400000000, 0.0010208400000000 ] - [ 0.0000775000000000, 0.0000447400000000, 0.0010208400000000 ] - [ 0.0000000000000000, -0.0000894900000000, 0.0010208400000000 ] - [ 0.0001314100000000, -0.0000758700000000, 0.0009714700000000 ] - [ 0.0000898700000000, -0.0000518900000000, 0.0010609000000000 ] - [ -0.0001210100000000, -0.0000698700000000, 0.0009960800000000 ] - [ 0.0000000000000000, 0.0001397300000000, 0.0009960800000000 ] - [ 0.0000000000000000, 0.0001037700000000, 0.0010609000000000 ] - [ -0.0001620700000000, 0.0000935700000000, 0.0009464300000000 ] - [ 0.0001620700000000, 0.0000935700000000, 0.0009464300000000 ] - [ 0.0000000000000000, -0.0001871400000000, 0.0009464300000000 ] - [ -0.0000898700000000, -0.0000518900000000, 0.0010609000000000 ] - [ -0.0005848500000000, 0.0003376600000000, 0.0013195300000000 ] - [ 0.0005848500000000, 0.0003376600000000, 0.0013195300000000 ] - [ 0.0000000000000000, -0.0006753200000000, 0.0013195300000000 ] - [ 0.0001210100000000, -0.0000698700000000, 0.0009960800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0484870900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003736700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008870500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012225600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009097800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011667700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0176609400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012725500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024771600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026697800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024396900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026785100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068531200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034880800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0065522500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000113300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011445800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035926400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032624000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007443700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021295400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000109000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023080700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038483400000000 ]- atom: 43 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000626400000000, -0.0000505100000000, 0.0002217100000000 ] - [ -0.0005449000000000, -0.0006384500000000, 0.0008021900000000 ] - [ 0.0005704100000000, 0.0000103600000000, -0.0000382500000000 ] - [ -0.0001424000000000, -0.0000095500000000, 0.0000302800000000 ] - [ 0.0397824300000000, -0.0129538400000000, -0.0185035500000000 ] - [ 0.0416775300000000, 0.0142139200000000, 0.0201004200000000 ] - [ 0.0172107700000000, 0.0001280500000000, -0.0002212200000000 ] - [ -0.0000273200000000, 0.0000619800000000, -0.0001626100000000 ] - [ 0.0000402500000000, -0.0000161900000000, 0.0000466600000000 ] - [ -0.0000344600000000, -0.0000165700000000, 0.0000593800000000 ] - [ 0.0000032500000000, 0.0000336600000000, 0.0000522100000000 ] - [ -0.0005071600000000, 0.0006275600000000, -0.0008757100000000 ] - [ -0.0000302200000000, 0.0000128900000000, 0.0000566600000000 ] - [ -0.0000302200000000, -0.0000128900000000, -0.0000566600000000 ] - [ -0.0000008900000000, 0.0000215600000000, -0.0000585600000000 ] - [ -0.0000008900000000, -0.0000215600000000, 0.0000585600000000 ] - [ -0.0000553300000000, 0.0000267000000000, -0.0000229600000000 ] - [ 0.0000554000000000, 0.0000269600000000, -0.0000219100000000 ] - [ -0.0000001100000000, -0.0000537100000000, -0.0000219300000000 ] - [ 0.0000255300000000, 0.0000110600000000, 0.0000592200000000 ] - [ 0.0000554000000000, -0.0000269600000000, 0.0000219100000000 ] - [ -0.0000553300000000, -0.0000267000000000, 0.0000229600000000 ] - [ -0.0000001100000000, 0.0000537100000000, 0.0000219300000000 ] - [ 0.0000255300000000, -0.0000110600000000, -0.0000592200000000 ] - [ -0.0005449000000000, 0.0006384500000000, -0.0008021900000000 ] - [ -0.0000626400000000, 0.0000505100000000, -0.0002217100000000 ] - [ -0.0001424000000000, 0.0000095500000000, -0.0000302800000000 ] - [ 0.0005704100000000, -0.0000103600000000, 0.0000382500000000 ] - [ -0.0000344600000000, 0.0000165700000000, -0.0000593800000000 ] - [ 0.0000402500000000, 0.0000161900000000, -0.0000466600000000 ] - [ 0.0000032500000000, -0.0000336600000000, -0.0000522100000000 ] - [ -0.0005071600000000, -0.0006275600000000, 0.0008757100000000 ] - [ 0.0416775300000000, -0.0142139200000000, -0.0201004200000000 ] - [ 0.0397824300000000, 0.0129538400000000, 0.0185035500000000 ] - [ 0.0172107700000000, -0.0001280500000000, 0.0002212200000000 ] - [ -0.0000273200000000, -0.0000619800000000, 0.0001626100000000 ] - [ -0.0070078200000000, -0.0000056600000000, 0.0000770500000000 ] - [ -0.0000399100000000, 0.0000000900000000, -0.0001460900000000 ] - [ -0.0000022000000000, 0.0000004400000000, 0.0001697200000000 ] - [ -0.0000022000000000, -0.0000004400000000, -0.0001697200000000 ] - [ -0.0000399100000000, -0.0000000900000000, 0.0001460900000000 ] - [ -0.0070078200000000, 0.0000056600000000, -0.0000770500000000 ] - [ -0.2122537000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010799400000000, 0.0000000100000000, -0.0000039400000000 ] - [ -0.0000071400000000, 0.0000007000000000, -0.0000073100000000 ] - [ -0.0000010400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000071400000000, -0.0000007000000000, 0.0000073100000000 ] - [ 0.0010799400000000, -0.0000000100000000, 0.0000039400000000 ] - [ 0.0035764400000000, 0.0000046400000000, -0.0011611200000000 ] - [ -0.0000691300000000, -0.0000001400000000, 0.0009090200000000 ] - [ 0.0106307500000000, -0.0000531200000000, 0.0027007000000000 ] - [ 0.0000077800000000, 0.0000002100000000, 0.0010654200000000 ] - [ -0.0000008400000000, 0.0000001600000000, 0.0023674300000000 ] - [ -0.0000008400000000, -0.0000001600000000, -0.0023674300000000 ] - [ -0.0000006300000000, -0.0000002600000000, -0.0019867200000000 ] - [ -0.0000006300000000, 0.0000002600000000, 0.0019867200000000 ] - [ -0.0000691300000000, 0.0000001400000000, -0.0009090200000000 ] - [ 0.0035764400000000, -0.0000046400000000, 0.0011611200000000 ] - [ 0.0000077800000000, -0.0000002100000000, -0.0010654200000000 ] - [ 0.0106307500000000, 0.0000531200000000, -0.0027007000000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002230400000000, 0.0001287700000000, -0.0023211600000000 ] - [ 0.0014765100000000, 0.0008524600000000, -0.0017338900000000 ] - [ 0.0000000000000000, -0.0017049200000000, -0.0017338900000000 ] - [ 0.0000000000000000, -0.0002575500000000, -0.0023211600000000 ] - [ -0.0210756100000000, 0.0121680100000000, 0.0451665600000000 ] - [ 0.0210756100000000, 0.0121680100000000, 0.0451665600000000 ] - [ 0.0000000000000000, -0.0243360200000000, 0.0451665600000000 ] - [ 0.0002230400000000, 0.0001287700000000, -0.0023211600000000 ] - [ 0.0003317700000000, -0.0001915500000000, -0.0022672500000000 ] - [ -0.0003317700000000, -0.0001915500000000, -0.0022672500000000 ] - [ 0.0000000000000000, 0.0003831000000000, -0.0022672500000000 ] - [ -0.0014765100000000, 0.0008524600000000, -0.0017338900000000 ] - [ -0.0002729600000000, 0.0001575900000000, -0.0023190200000000 ] - [ 0.0002295400000000, 0.0001325300000000, -0.0024391200000000 ] - [ 0.0000000000000000, -0.0002650600000000, -0.0024391200000000 ] - [ 0.0000000000000000, -0.0003151900000000, -0.0023190200000000 ] - [ 0.0002446000000000, -0.0001412200000000, -0.0023403500000000 ] - [ -0.0002446000000000, -0.0001412200000000, -0.0023403500000000 ] - [ 0.0000000000000000, 0.0002824400000000, -0.0023403500000000 ] - [ 0.0002729600000000, 0.0001575900000000, -0.0023190200000000 ] - [ 0.0003532400000000, -0.0002039400000000, -0.0023004500000000 ] - [ -0.0003532400000000, -0.0002039400000000, -0.0023004500000000 ] - [ 0.0000000000000000, 0.0004078900000000, -0.0023004500000000 ] - [ -0.0002295400000000, 0.0001325300000000, -0.0024391200000000 ] - [ -0.0014868700000000, 0.0008584500000000, -0.0016653800000000 ] - [ 0.0002015200000000, 0.0001163500000000, -0.0023851000000000 ] - [ 0.0000000000000000, -0.0002327000000000, -0.0023851000000000 ] - [ 0.0000000000000000, -0.0017169000000000, -0.0016653800000000 ] - [ 0.0002685000000000, -0.0001550200000000, -0.0023748000000000 ] - [ -0.0002685000000000, -0.0001550200000000, -0.0023748000000000 ] - [ 0.0000000000000000, 0.0003100300000000, -0.0023748000000000 ] - [ 0.0014868700000000, 0.0008584500000000, -0.0016653800000000 ] - [ -0.0195905700000000, 0.0113106200000000, 0.0444007800000000 ] - [ 0.0195905700000000, 0.0113106200000000, 0.0444007800000000 ] - [ 0.0000000000000000, -0.0226212400000000, 0.0444007800000000 ] - [ -0.0002015200000000, 0.0001163500000000, -0.0023851000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0177754200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023250500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026200900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022787300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026198800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0172489800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2726446200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052507200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056754000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0062010000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056861600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052616600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018628500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038073200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0132066700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039530200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052125300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004763100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008887200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0048608200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019912600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041985200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018232200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0184288500000000 ]- atom: 44 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0393192200000000, -0.0130090500000000, 0.0185177600000000 ] - [ 0.0393192200000000, 0.0130090500000000, -0.0185177600000000 ] - [ 0.0169321000000000, 0.0001923800000000, 0.0000960100000000 ] - [ 0.0169321000000000, -0.0001923800000000, -0.0000960100000000 ] - [ -0.0005780900000000, -0.0003067500000000, 0.0010393900000000 ] - [ -0.0004746400000000, 0.0003552500000000, -0.0011741800000000 ] - [ -0.0010990900000000, -0.0000504500000000, -0.0000645800000000 ] - [ 0.0374955500000000, 0.0117987900000000, -0.0167711900000000 ] - [ -0.0004746400000000, -0.0003552500000000, 0.0011741800000000 ] - [ -0.0005780900000000, 0.0003067500000000, -0.0010393900000000 ] - [ -0.0010990900000000, 0.0000504500000000, 0.0000645800000000 ] - [ 0.0374955500000000, -0.0117987900000000, 0.0167711900000000 ] - [ -0.0000269600000000, 0.0000102000000000, 0.0000389200000000 ] - [ -0.0000122700000000, -0.0000027000000000, -0.0000566500000000 ] - [ -0.0000024400000000, 0.0000135000000000, -0.0000487200000000 ] - [ 0.0000006600000000, -0.0000102000000000, 0.0000498100000000 ] - [ -0.0000199900000000, -0.0000976900000000, -0.0000724600000000 ] - [ 0.0000974100000000, 0.0001551000000000, -0.0000244500000000 ] - [ -0.0001807800000000, -0.0000548600000000, -0.0000498800000000 ] - [ 0.0000191000000000, 0.0000052900000000, 0.0000505600000000 ] - [ 0.0000437000000000, -0.0000201400000000, 0.0000399200000000 ] - [ -0.0000450900000000, -0.0000212600000000, 0.0000382500000000 ] - [ -0.0000001500000000, 0.0000443500000000, 0.0000367800000000 ] - [ 0.0000201500000000, -0.0000092300000000, -0.0000491800000000 ] - [ -0.0000122700000000, 0.0000027000000000, 0.0000566500000000 ] - [ -0.0000269600000000, -0.0000102000000000, -0.0000389200000000 ] - [ 0.0000006600000000, 0.0000102000000000, -0.0000498100000000 ] - [ -0.0000024400000000, -0.0000135000000000, 0.0000487200000000 ] - [ -0.0000450900000000, 0.0000212600000000, -0.0000382500000000 ] - [ 0.0000437000000000, 0.0000201400000000, -0.0000399200000000 ] - [ -0.0000001500000000, -0.0000443500000000, -0.0000367800000000 ] - [ 0.0000201500000000, 0.0000092300000000, 0.0000491800000000 ] - [ 0.0000974100000000, -0.0001551000000000, 0.0000244500000000 ] - [ -0.0000199900000000, 0.0000976900000000, 0.0000724600000000 ] - [ -0.0001807800000000, 0.0000548600000000, 0.0000498800000000 ] - [ 0.0000191000000000, -0.0000052900000000, -0.0000505600000000 ] - [ 0.0080085000000000, 0.0000158900000000, 0.0001086100000000 ] - [ 0.0080085000000000, -0.0000158900000000, -0.0001086100000000 ] - [ 0.0000020000000000, -0.0000003200000000, 0.0001384900000000 ] - [ 0.0000004000000000, 0.0000006700000000, -0.0001613200000000 ] - [ 0.0000004000000000, -0.0000006700000000, 0.0001613200000000 ] - [ 0.0000020000000000, 0.0000003200000000, -0.0001384900000000 ] - [ 0.0010797400000000, 0.0000005400000000, 0.0000076300000000 ] - [ -0.2098455600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010797400000000, -0.0000005400000000, -0.0000076300000000 ] - [ 0.0000005300000000, 0.0000006600000000, -0.0000020500000000 ] - [ 0.0000030700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000005300000000, -0.0000006600000000, 0.0000020500000000 ] - [ 0.0072071500000000, -0.0000362400000000, -0.0010344100000000 ] - [ 0.0072071500000000, 0.0000362400000000, 0.0010344100000000 ] - [ -0.0027400500000000, -0.0000023700000000, 0.0008846800000000 ] - [ -0.0027400500000000, 0.0000023700000000, -0.0008846800000000 ] - [ 0.0000076700000000, -0.0000001600000000, 0.0006700400000000 ] - [ -0.0000072400000000, -0.0000001500000000, -0.0006133900000000 ] - [ -0.0001227900000000, -0.0000004100000000, 0.0001320000000000 ] - [ -0.0000030300000000, 0.0000001900000000, 0.0014225500000000 ] - [ -0.0000072400000000, 0.0000001500000000, 0.0006133900000000 ] - [ 0.0000076700000000, 0.0000001600000000, -0.0006700400000000 ] - [ -0.0000030300000000, -0.0000001900000000, -0.0014225500000000 ] - [ -0.0001227900000000, 0.0000004100000000, -0.0001320000000000 ]- atom: 44 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0203306000000000, -0.0117378800000000, 0.0422444500000000 ] - [ -0.0191083600000000, -0.0110322200000000, 0.0414441700000000 ] - [ 0.0000000000000000, 0.0220644400000000, 0.0414441700000000 ] - [ 0.0000000000000000, 0.0234757600000000, 0.0422444500000000 ] - [ -0.0004003400000000, 0.0002311400000000, -0.0018275600000000 ] - [ 0.0004003400000000, 0.0002311400000000, -0.0018275600000000 ] - [ 0.0000000000000000, -0.0004622700000000, -0.0018275600000000 ] - [ -0.0203306000000000, -0.0117378800000000, 0.0422444500000000 ] - [ -0.0003111400000000, 0.0001796400000000, -0.0016769700000000 ] - [ 0.0003111400000000, 0.0001796400000000, -0.0016769700000000 ] - [ 0.0000000000000000, -0.0003592800000000, -0.0016769700000000 ] - [ 0.0191083600000000, -0.0110322200000000, 0.0414441700000000 ] - [ -0.0002942600000000, 0.0001698900000000, -0.0025357400000000 ] - [ 0.0002630600000000, 0.0001518800000000, -0.0026426700000000 ] - [ 0.0000000000000000, -0.0003037600000000, -0.0026426700000000 ] - [ 0.0000000000000000, -0.0003397800000000, -0.0025357400000000 ] - [ 0.0000188300000000, -0.0000108700000000, -0.0024960300000000 ] - [ -0.0000188300000000, -0.0000108700000000, -0.0024960300000000 ] - [ 0.0000000000000000, 0.0000217400000000, -0.0024960300000000 ] - [ 0.0002942600000000, 0.0001698900000000, -0.0025357400000000 ] - [ 0.0003781600000000, -0.0002183300000000, -0.0025117500000000 ] - [ -0.0003781600000000, -0.0002183300000000, -0.0025117500000000 ] - [ 0.0000000000000000, 0.0004366700000000, -0.0025117500000000 ] - [ -0.0002630600000000, 0.0001518800000000, -0.0026426700000000 ] - [ -0.0002976100000000, 0.0001718300000000, -0.0025496600000000 ] - [ 0.0002601100000000, 0.0001501700000000, -0.0026274400000000 ] - [ 0.0000000000000000, -0.0003003500000000, -0.0026274400000000 ] - [ 0.0000000000000000, -0.0003436500000000, -0.0025496600000000 ] - [ 0.0002919800000000, -0.0001685700000000, -0.0025866300000000 ] - [ -0.0002919800000000, -0.0001685700000000, -0.0025866300000000 ] - [ 0.0000000000000000, 0.0003371500000000, -0.0025866300000000 ] - [ 0.0002976100000000, 0.0001718300000000, -0.0025496600000000 ] - [ 0.0001345300000000, -0.0000776700000000, -0.0023970100000000 ] - [ -0.0001345300000000, -0.0000776700000000, -0.0023970100000000 ] - [ 0.0000000000000000, 0.0001553500000000, -0.0023970100000000 ] - [ -0.0002601100000000, 0.0001501700000000, -0.0026274400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012045800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014847200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028503800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025047700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028126700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025869000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052656300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2385749000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052350300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0067376500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0062045000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0067436600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0112626900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0092699400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0109565200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0094108600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055186300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007346900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008469900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051227600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021750300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043108200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020844200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001834300000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006300800000000, 0.0005031600000000, 0.0004635500000000 ] - [ 0.0014767900000000, -0.0002704400000000, -0.0003961100000000 ] - [ 0.0019583200000000, 0.0000207300000000, -0.0000103300000000 ] - [ 0.0002640200000000, -0.0000042100000000, 0.0000400800000000 ] - [ -0.0002651500000000, 0.0001368500000000, 0.0001069300000000 ] - [ -0.0001880900000000, -0.0000943000000000, -0.0003183300000000 ] - [ -0.0000242400000000, -0.0000594000000000, -0.0000779600000000 ] - [ -0.0005785200000000, -0.0004986400000000, -0.0003949600000000 ] - [ 0.0001211600000000, -0.0000036900000000, -0.0000259000000000 ] - [ 0.0000276200000000, -0.0000338100000000, 0.0001173300000000 ] - [ 0.0001001200000000, 0.0000355800000000, 0.0000521100000000 ] - [ 0.0015353000000000, 0.0002489200000000, 0.0003383100000000 ] - [ 0.0000114800000000, 0.0000165300000000, 0.0000590100000000 ] - [ 0.0000222400000000, -0.0000039000000000, -0.0000656300000000 ] - [ 0.0000331500000000, 0.0000213000000000, -0.0000628100000000 ] - [ 0.0000504800000000, -0.0000159900000000, 0.0000619200000000 ] - [ -0.0000188200000000, 0.0000426900000000, -0.0000264500000000 ] - [ 0.0000917800000000, 0.0000161700000000, -0.0000219100000000 ] - [ 0.0000606700000000, -0.0000591800000000, -0.0000183600000000 ] - [ 0.0000612100000000, 0.0000019800000000, 0.0000592600000000 ] - [ 0.0000995700000000, -0.0000346700000000, 0.0000200000000000 ] - [ -0.0000081400000000, -0.0000196000000000, 0.0000203600000000 ] - [ 0.0000314600000000, 0.0000578500000000, 0.0000151300000000 ] - [ 0.0000715100000000, -0.0000180400000000, -0.0000659300000000 ] - [ 0.0000329700000000, -0.0000001700000000, 0.0000351300000000 ] - [ 0.0000315300000000, 0.0000044200000000, -0.0000382400000000 ] - [ 0.0000320500000000, 0.0000083200000000, -0.0000383100000000 ] - [ 0.0000398700000000, -0.0000014700000000, 0.0000351500000000 ] - [ -0.0000030000000000, 0.0000250000000000, -0.0000548500000000 ] - [ 0.0000796400000000, 0.0000106600000000, -0.0000529600000000 ] - [ 0.0000510800000000, -0.0000356600000000, -0.0000561400000000 ] - [ 0.0000485700000000, 0.0000008700000000, 0.0000400900000000 ] - [ 0.0000243200000000, -0.0002574000000000, -0.0003340600000000 ] - [ -0.0001143400000000, 0.0001930900000000, 0.0004784500000000 ] - [ -0.0004371800000000, 0.0000620000000000, 0.0000786800000000 ] - [ 0.0000666000000000, -0.0000142600000000, -0.0000353900000000 ] - [ 0.0065047800000000, -0.0000553500000000, 0.0000881100000000 ] - [ -0.0010879500000000, 0.0000003300000000, -0.0001614800000000 ] - [ 0.0000403600000000, 0.0000038400000000, 0.0001722400000000 ] - [ 0.0000427200000000, -0.0000027200000000, -0.0001748100000000 ] - [ 0.0000436200000000, -0.0000009200000000, 0.0001471800000000 ] - [ 0.0000875400000000, 0.0000002300000000, -0.0001065200000000 ] - [ 0.0036192000000000, -0.0000102100000000, -0.0000029200000000 ] - [ 0.0072532900000000, 0.0000754300000000, 0.0000329400000000 ] - [ -0.0000270400000000, 0.0000000300000000, -0.0000088700000000 ] - [ 0.0000415400000000, 0.0000004500000000, -0.0000009000000000 ] - [ 0.0000422300000000, -0.0000005800000000, 0.0000056400000000 ] - [ 0.0000410600000000, 0.0000004500000000, 0.0000083100000000 ] - [ -0.0238844200000000, -0.0000067300000000, -0.0010574100000000 ] - [ 0.0007294400000000, -0.0000067100000000, 0.0009106400000000 ] - [ 0.0023952000000000, 0.0000189600000000, 0.0026601000000000 ] - [ 0.0001920000000000, 0.0000010100000000, 0.0010600700000000 ] - [ 0.0000419800000000, -0.0000001100000000, 0.0023674300000000 ] - [ 0.0000419900000000, -0.0000001200000000, -0.0023708100000000 ] - [ 0.0000490900000000, 0.0000000300000000, -0.0019860100000000 ] - [ 0.0000408100000000, 0.0000002100000000, 0.0019817000000000 ] - [ 0.0000420300000000, 0.0000000500000000, -0.0009075200000000 ] - [ 0.0000087900000000, -0.0000001700000000, 0.0011595300000000 ] - [ 0.0000424000000000, -0.0000002900000000, -0.0010644100000000 ] - [ -0.0004566500000000, 0.0000015900000000, -0.0026790900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0009401300000000, -0.0005427900000000, 0.0019159200000000 ] - [ -0.0010046500000000, -0.0005800300000000, 0.0062067700000000 ] - [ 0.0000000000000000, 0.0011600700000000, 0.0062067700000000 ] - [ 0.0000000000000000, 0.0010855700000000, 0.0019159200000000 ] - [ -0.0012674200000000, 0.0007317500000000, 0.0028541200000000 ] - [ 0.0012674200000000, 0.0007317500000000, 0.0028541200000000 ] - [ 0.0000000000000000, -0.0014634900000000, 0.0028541200000000 ] - [ -0.0009401300000000, -0.0005427900000000, 0.0019159200000000 ] - [ 0.0000716400000000, -0.0000413600000000, -0.0011344600000000 ] - [ -0.0000716400000000, -0.0000413600000000, -0.0011344600000000 ] - [ 0.0000000000000000, 0.0000827300000000, -0.0011344600000000 ] - [ 0.0010046500000000, -0.0005800300000000, 0.0062067700000000 ] - [ -0.0001402500000000, 0.0000809700000000, -0.0011321100000000 ] - [ 0.0001111000000000, 0.0000641400000000, -0.0012652700000000 ] - [ 0.0000000000000000, -0.0001282900000000, -0.0012652700000000 ] - [ 0.0000000000000000, -0.0001619400000000, -0.0011321100000000 ] - [ 0.0001080100000000, -0.0000623600000000, -0.0012005200000000 ] - [ -0.0001080100000000, -0.0000623600000000, -0.0012005200000000 ] - [ 0.0000000000000000, 0.0001247200000000, -0.0012005200000000 ] - [ 0.0001402500000000, 0.0000809700000000, -0.0011321100000000 ] - [ 0.0001865700000000, -0.0001077200000000, -0.0011386600000000 ] - [ -0.0001865700000000, -0.0001077200000000, -0.0011386600000000 ] - [ 0.0000000000000000, 0.0002154400000000, -0.0011386600000000 ] - [ -0.0001111000000000, 0.0000641400000000, -0.0012652700000000 ] - [ -0.0000911100000000, 0.0000526000000000, -0.0011934700000000 ] - [ 0.0001254900000000, 0.0000724500000000, -0.0012375200000000 ] - [ 0.0000000000000000, -0.0001449000000000, -0.0012375200000000 ] - [ 0.0000000000000000, -0.0001052100000000, -0.0011934700000000 ] - [ 0.0001248000000000, -0.0000720600000000, -0.0012282700000000 ] - [ -0.0001248000000000, -0.0000720600000000, -0.0012282700000000 ] - [ 0.0000000000000000, 0.0001441100000000, -0.0012282700000000 ] - [ 0.0000911100000000, 0.0000526000000000, -0.0011934700000000 ] - [ 0.0003716200000000, -0.0002145600000000, -0.0009057200000000 ] - [ -0.0003716200000000, -0.0002145600000000, -0.0009057200000000 ] - [ 0.0000000000000000, 0.0004291100000000, -0.0009057200000000 ] - [ -0.0001254900000000, 0.0000724500000000, -0.0012375200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0079048600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042931700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013742700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010378200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013498100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010310900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030107800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0102037800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028761800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030715100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028269400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031351100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0205948000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012994300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003540600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025404000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037661500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009602900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005889700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034118700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004834500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024743800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003592800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000654700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0009943300000000, 0.0005740800000000, -0.0018091500000000 ] - [ 0.0009900900000000, 0.0005716300000000, -0.0063392800000000 ] - [ 0.0000000000000000, -0.0011432600000000, -0.0063392800000000 ] - [ 0.0000000000000000, -0.0011481500000000, -0.0018091500000000 ] - [ 0.0012415600000000, -0.0007168100000000, -0.0031609300000000 ] - [ -0.0012415600000000, -0.0007168100000000, -0.0031609300000000 ] - [ 0.0000000000000000, 0.0014336300000000, -0.0031609300000000 ] - [ 0.0009943300000000, 0.0005740800000000, -0.0018091500000000 ] - [ -0.0000163700000000, 0.0000094500000000, 0.0012142300000000 ] - [ 0.0000163700000000, 0.0000094500000000, 0.0012142300000000 ] - [ 0.0000000000000000, -0.0000189100000000, 0.0012142300000000 ] - [ -0.0009900900000000, 0.0005716300000000, -0.0063392800000000 ] - [ 0.0001008800000000, -0.0000582400000000, 0.0012305900000000 ] - [ -0.0001553500000000, -0.0000896900000000, 0.0011036700000000 ] - [ 0.0000000000000000, 0.0001793800000000, 0.0011036700000000 ] - [ 0.0000000000000000, 0.0001164900000000, 0.0012305900000000 ] - [ -0.0002037200000000, 0.0001176200000000, 0.0011175800000000 ] - [ 0.0002037200000000, 0.0001176200000000, 0.0011175800000000 ] - [ 0.0000000000000000, -0.0002352300000000, 0.0011175800000000 ] - [ -0.0001008800000000, -0.0000582400000000, 0.0012305900000000 ] - [ -0.0000945300000000, 0.0000545800000000, 0.0011572100000000 ] - [ 0.0000945300000000, 0.0000545800000000, 0.0011572100000000 ] - [ 0.0000000000000000, -0.0001091600000000, 0.0011572100000000 ] - [ 0.0001553500000000, -0.0000896900000000, 0.0011036700000000 ] - [ 0.0000697900000000, -0.0000402900000000, 0.0012400600000000 ] - [ -0.0001446400000000, -0.0000835100000000, 0.0011261400000000 ] - [ 0.0000000000000000, 0.0001670200000000, 0.0011261400000000 ] - [ 0.0000000000000000, 0.0000805900000000, 0.0012400600000000 ] - [ -0.0001788100000000, 0.0001032400000000, 0.0010780600000000 ] - [ 0.0001788100000000, 0.0001032400000000, 0.0010780600000000 ] - [ 0.0000000000000000, -0.0002064700000000, 0.0010780600000000 ] - [ -0.0000697900000000, -0.0000402900000000, 0.0012400600000000 ] - [ -0.0002697000000000, 0.0001557100000000, 0.0010344500000000 ] - [ 0.0002697000000000, 0.0001557100000000, 0.0010344500000000 ] - [ 0.0000000000000000, -0.0003114200000000, 0.0010344500000000 ] - [ 0.0001446400000000, -0.0000835100000000, 0.0011261400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0081349800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0045848700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010733800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014223100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010943200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012786100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030501900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100751800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029356300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031191500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028565700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031639600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0205722000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004740200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050018600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004520200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009233400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038120600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034274600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005244400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023441000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001865200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025303400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053524600000000 ]- atom: 51 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000419000000000, 0.0002062200000000, -0.0001603000000000 ] - [ 0.0013632100000000, 0.0003849300000000, -0.0000057200000000 ] - [ 0.0007057200000000, 0.0000101900000000, 0.0000139900000000 ] - [ 0.0004062400000000, 0.0000007300000000, 0.0000780200000000 ] - [ 0.0016850400000000, 0.0013403000000000, -0.0002926400000000 ] - [ 0.0017663500000000, -0.0012880400000000, 0.0002329700000000 ] - [ 0.0040059900000000, -0.0000343900000000, -0.0000283400000000 ] - [ 0.0000672700000000, -0.0001988900000000, 0.0003101300000000 ] - [ 0.0000763900000000, -0.0000284500000000, 0.0000989500000000 ] - [ -0.0000098800000000, -0.0000074000000000, 0.0000873700000000 ] - [ 0.0000145300000000, 0.0000324500000000, 0.0000985400000000 ] - [ 0.0013811200000000, -0.0003845800000000, 0.0000496300000000 ] - [ -0.0000026900000000, 0.0000186900000000, 0.0001004300000000 ] - [ 0.0000117500000000, -0.0000046200000000, -0.0000201300000000 ] - [ 0.0000232000000000, 0.0000232100000000, -0.0000161700000000 ] - [ 0.0000404300000000, -0.0000187300000000, 0.0001052800000000 ] - [ -0.0000264000000000, 0.0000332100000000, 0.0000157400000000 ] - [ 0.0000842900000000, 0.0000241600000000, 0.0000230600000000 ] - [ 0.0000378900000000, -0.0000572300000000, 0.0000232000000000 ] - [ 0.0000545200000000, 0.0000035800000000, 0.0001016700000000 ] - [ 0.0000887600000000, -0.0000341800000000, 0.0000670700000000 ] - [ -0.0000166800000000, -0.0000192500000000, 0.0000667800000000 ] - [ 0.0000220200000000, 0.0000571800000000, 0.0000618500000000 ] - [ 0.0000649100000000, -0.0000201100000000, -0.0000178700000000 ] - [ 0.0000554000000000, -0.0000446900000000, 0.0001912900000000 ] - [ 0.0000239500000000, -0.0000028800000000, 0.0000276600000000 ] - [ 0.0000374800000000, 0.0000110400000000, 0.0000084800000000 ] - [ -0.0000146900000000, -0.0000052800000000, 0.0000787700000000 ] - [ -0.0000113700000000, 0.0000237500000000, -0.0000108300000000 ] - [ 0.0000658400000000, 0.0000086800000000, -0.0000122300000000 ] - [ 0.0000407600000000, -0.0000319800000000, -0.0000137300000000 ] - [ 0.0000784800000000, 0.0000495500000000, -0.0000293900000000 ] - [ 0.0004752400000000, -0.0003681700000000, 0.0014010800000000 ] - [ 0.0004289800000000, 0.0003466900000000, -0.0012182300000000 ] - [ -0.0001688300000000, 0.0000365400000000, 0.0001204600000000 ] - [ 0.0000636300000000, -0.0000093000000000, -0.0000071500000000 ] - [ 0.0029487800000000, 0.0000251500000000, 0.0001632200000000 ] - [ 0.0000683300000000, 0.0000008800000000, -0.0001057600000000 ] - [ 0.0000324600000000, 0.0000023300000000, 0.0002234400000000 ] - [ 0.0000312100000000, -0.0000005700000000, -0.0001329600000000 ] - [ 0.0000390900000000, -0.0000009300000000, 0.0001983500000000 ] - [ 0.0005717600000000, 0.0000026100000000, -0.0000629900000000 ] - [ 0.0106449700000000, 0.0001046000000000, -0.0000342500000000 ] - [ -0.0027114400000000, -0.0000082500000000, 0.0000312500000000 ] - [ 0.0000409700000000, 0.0000003900000000, 0.0000397000000000 ] - [ 0.0000311000000000, 0.0000002100000000, 0.0000477400000000 ] - [ 0.0000338900000000, -0.0000004700000000, 0.0000543400000000 ] - [ -0.0000853700000000, 0.0000001800000000, 0.0000552900000000 ] - [ 0.0023790900000000, -0.0000201000000000, -0.0011010500000000 ] - [ 0.0001832500000000, 0.0000003100000000, 0.0009496300000000 ] - [ -0.0290839200000000, -0.0001402900000000, 0.0001754000000000 ] - [ 0.0000180000000000, 0.0000002800000000, 0.0011066000000000 ] - [ 0.0000321900000000, -0.0000000800000000, 0.0024170400000000 ] - [ 0.0000320000000000, -0.0000000100000000, -0.0023257300000000 ] - [ 0.0000318300000000, -0.0000001700000000, -0.0019372700000000 ] - [ 0.0000307000000000, 0.0000003100000000, 0.0020276600000000 ] - [ 0.0000389100000000, -0.0000000100000000, -0.0008579700000000 ] - [ -0.0004643200000000, -0.0000016500000000, 0.0012096600000000 ] - [ 0.0000317600000000, -0.0000002000000000, -0.0010156000000000 ] - [ 0.0021640300000000, -0.0000174500000000, -0.0026554900000000 ]- atom: 51 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004275000000000, 0.0002468200000000, -0.0012445400000000 ] - [ 0.0000788200000000, 0.0000455100000000, 0.0024049600000000 ] - [ 0.0000000000000000, -0.0000910200000000, 0.0024049600000000 ] - [ 0.0000000000000000, -0.0004936400000000, -0.0012445400000000 ] - [ -0.0011253200000000, 0.0006497000000000, 0.0071622600000000 ] - [ 0.0011253200000000, 0.0006497000000000, 0.0071622600000000 ] - [ 0.0000000000000000, -0.0012994100000000, 0.0071622600000000 ] - [ 0.0004275000000000, 0.0002468200000000, -0.0012445400000000 ] - [ 0.0001924700000000, -0.0001111200000000, -0.0010592900000000 ] - [ -0.0001924700000000, -0.0001111200000000, -0.0010592900000000 ] - [ 0.0000000000000000, 0.0002222400000000, -0.0010592900000000 ] - [ -0.0000788200000000, 0.0000455100000000, 0.0024049600000000 ] - [ -0.0001508100000000, 0.0000870700000000, -0.0010814600000000 ] - [ 0.0001053300000000, 0.0000608100000000, -0.0011988900000000 ] - [ 0.0000000000000000, -0.0001216300000000, -0.0011988900000000 ] - [ 0.0000000000000000, -0.0001741400000000, -0.0010814600000000 ] - [ 0.0000974900000000, -0.0000562800000000, -0.0011288700000000 ] - [ -0.0000974900000000, -0.0000562800000000, -0.0011288700000000 ] - [ 0.0000000000000000, 0.0001125700000000, -0.0011288700000000 ] - [ 0.0001508100000000, 0.0000870700000000, -0.0010814600000000 ] - [ 0.0002076400000000, -0.0001198800000000, -0.0010927100000000 ] - [ -0.0002076400000000, -0.0001198800000000, -0.0010927100000000 ] - [ 0.0000000000000000, 0.0002397600000000, -0.0010927100000000 ] - [ -0.0001053300000000, 0.0000608100000000, -0.0011988900000000 ] - [ -0.0002289100000000, 0.0001321600000000, -0.0008925200000000 ] - [ 0.0000672200000000, 0.0000388100000000, -0.0011581200000000 ] - [ 0.0000000000000000, -0.0000776200000000, -0.0011581200000000 ] - [ 0.0000000000000000, -0.0002643300000000, -0.0008925200000000 ] - [ 0.0001156900000000, -0.0000667900000000, -0.0011606400000000 ] - [ -0.0001156900000000, -0.0000667900000000, -0.0011606400000000 ] - [ 0.0000000000000000, 0.0001335800000000, -0.0011606400000000 ] - [ 0.0002289100000000, 0.0001321600000000, -0.0008925200000000 ] - [ 0.0012213200000000, -0.0007051300000000, 0.0055270200000000 ] - [ -0.0012213200000000, -0.0007051300000000, 0.0055270200000000 ] - [ 0.0000000000000000, 0.0014102600000000, 0.0055270200000000 ] - [ -0.0000672200000000, 0.0000388100000000, -0.0011581200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037021400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009785000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014940600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011527000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015111900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011417600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0157000500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0084429600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029629600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032356700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029800800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029390600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034346200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024720600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0314680300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026135100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038955500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008461300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004387800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035202600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005951200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038640800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004871600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039285100000000 ]- atom: 51 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004005600000000, -0.0002312600000000, 0.0014159000000000 ] - [ -0.0000570200000000, -0.0000329200000000, -0.0022101900000000 ] - [ 0.0000000000000000, 0.0000658400000000, -0.0022101900000000 ] - [ 0.0000000000000000, 0.0004625200000000, 0.0014159000000000 ] - [ 0.0010038900000000, -0.0005796000000000, -0.0071555900000000 ] - [ -0.0010038900000000, -0.0005796000000000, -0.0071555900000000 ] - [ 0.0000000000000000, 0.0011592000000000, -0.0071555900000000 ] - [ -0.0004005600000000, -0.0002312600000000, 0.0014159000000000 ] - [ -0.0001253700000000, 0.0000723800000000, 0.0012746500000000 ] - [ 0.0001253700000000, 0.0000723800000000, 0.0012746500000000 ] - [ 0.0000000000000000, -0.0001447700000000, 0.0012746500000000 ] - [ 0.0000570200000000, -0.0000329200000000, -0.0022101900000000 ] - [ 0.0001064300000000, -0.0000614500000000, 0.0013110300000000 ] - [ -0.0001483000000000, -0.0000856200000000, 0.0011943300000000 ] - [ 0.0000000000000000, 0.0001712400000000, 0.0011943300000000 ] - [ 0.0000000000000000, 0.0001228900000000, 0.0013110300000000 ] - [ -0.0002032000000000, 0.0001173200000000, 0.0012022100000000 ] - [ 0.0002032000000000, 0.0001173200000000, 0.0012022100000000 ] - [ 0.0000000000000000, -0.0002346400000000, 0.0012022100000000 ] - [ -0.0001064300000000, -0.0000614500000000, 0.0013110300000000 ] - [ -0.0000982200000000, 0.0000567100000000, 0.0012418900000000 ] - [ 0.0000982200000000, 0.0000567100000000, 0.0012418900000000 ] - [ 0.0000000000000000, -0.0001134100000000, 0.0012418900000000 ] - [ 0.0001483000000000, -0.0000856200000000, 0.0011943300000000 ] - [ 0.0002050200000000, -0.0001183700000000, 0.0010698300000000 ] - [ -0.0000863800000000, -0.0000498700000000, 0.0012057700000000 ] - [ 0.0000000000000000, 0.0000997500000000, 0.0012057700000000 ] - [ 0.0000000000000000, 0.0002367400000000, 0.0010698300000000 ] - [ -0.0001806700000000, 0.0001043100000000, 0.0011697100000000 ] - [ 0.0001806700000000, 0.0001043100000000, 0.0011697100000000 ] - [ 0.0000000000000000, -0.0002086200000000, 0.0011697100000000 ] - [ -0.0002050200000000, -0.0001183700000000, 0.0010698300000000 ] - [ -0.0012439200000000, 0.0007181800000000, -0.0053941900000000 ] - [ 0.0012439200000000, 0.0007181800000000, -0.0053941900000000 ] - [ 0.0000000000000000, -0.0014363600000000, -0.0053941900000000 ] - [ 0.0000863800000000, -0.0000498700000000, 0.0012057700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039671600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011484000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010254300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013663800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010873900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012196100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0158243100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0081970600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028372800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030953500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028276900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027856100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011777100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005304600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0296229400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003585600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009743800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037654700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033961400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005733900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022773500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014254700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024826500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012896800000000 ]