# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0384b684-0201-4f7a-abf3-758eb8ed03d1/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 Pr3CuGeS7 / P6_3 (173) / materials id 556962](https://mdr.nims.go.jp/datasets/a7f53ccc-e8d7-4ab7-84d9-01a9718629ed) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.131604120000000, -0.000000030000000, 0.000000000000000 ] # a - [ -5.065802030000000, 8.774226550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.777075630000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.356746090000000, 0.229196580000000, 0.749862980000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.127549510000000, 0.356746090000000, 0.249862980000000 ] mass: 140.907650 - symbol: Pr # 3 coordinates: [ 0.643253910000000, 0.770803420000000, 0.249862980000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.872450490000000, 0.643253910000000, 0.749862980000000 ] mass: 140.907650 - symbol: Pr # 5 coordinates: [ 0.770803420000000, 0.127549510000000, 0.749862980000000 ] mass: 140.907650 - symbol: Pr # 6 coordinates: [ 0.229196580000000, 0.872450490000000, 0.249862980000000 ] mass: 140.907650 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.726886240000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.226886240000000 ] mass: 63.546000 - symbol: Ge # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.330580730000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.830580730000000 ] mass: 72.640000 - symbol: S # 11 coordinates: [ 0.748083890000000, 0.838204450000000, 0.736308940000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.952623160000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.251916110000000, 0.161795550000000, 0.236308940000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.896973000000000, 0.416869560000000, 0.483964700000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.480103450000000, 0.896973000000000, 0.983964700000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.090120570000000, 0.251916110000000, 0.736308940000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.519896550000000, 0.103027000000000, 0.483964700000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.416869560000000, 0.519896550000000, 0.983964700000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.452623160000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.583130440000000, 0.480103450000000, 0.483964700000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.161795550000000, 0.909879430000000, 0.736308940000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.838204450000000, 0.090120570000000, 0.236308940000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.909879430000000, 0.748083890000000, 0.236308940000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.103027000000000, 0.583130440000000, 0.983964700000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.098701053640216, 0.056985079544560, 0.000000000000000 ] # a* - [ 0.000000000337469, 0.113970159764059, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.173097958906243 ] # c*unit_cell: lattice: - [ 10.131604120000000, -0.000000030000000, 0.000000000000000 ] # a - [ -5.065802030000000, 8.774226550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.777075630000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.356746090000000, 0.229196580000000, 0.749862980000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.127549510000000, 0.356746090000000, 0.249862980000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.643253910000000, 0.770803420000000, 0.249862980000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.872450490000000, 0.643253910000000, 0.749862980000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 5 coordinates: [ 0.770803420000000, 0.127549510000000, 0.749862980000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.229196580000000, 0.872450490000000, 0.249862980000000 ] mass: 140.907650 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.726886240000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.226886240000000 ] mass: 63.546000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.330580730000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.830580730000000 ] mass: 72.640000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.748083890000000, 0.838204450000000, 0.736308940000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.952623160000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.251916110000000, 0.161795550000000, 0.236308940000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.896973000000000, 0.416869560000000, 0.483964700000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.480103450000000, 0.896973000000000, 0.983964700000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.090120570000000, 0.251916110000000, 0.736308940000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.519896550000000, 0.103027000000000, 0.483964700000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.416869560000000, 0.519896550000000, 0.983964700000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.452623160000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.583130440000000, 0.480103450000000, 0.483964700000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.161795550000000, 0.909879430000000, 0.736308940000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.838204450000000, 0.090120570000000, 0.236308940000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.909879430000000, 0.748083890000000, 0.236308940000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.103027000000000, 0.583130440000000, 0.983964700000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 10.131604120000000, -0.000000030000000, 0.000000000000000 ] # a - [ -5.065802030000000, 8.774226550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.554151259999999 ] # c points: - symbol: Pr # 1 coordinates: [ 0.356746090000000, 0.229196580000000, 0.374931490000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.356746090000000, 0.229196580000000, 0.874931490000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.127549510000000, 0.356746090000000, 0.124931490000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.127549510000000, 0.356746090000000, 0.624931490000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 5 coordinates: [ 0.643253910000000, 0.770803420000000, 0.124931490000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.643253910000000, 0.770803420000000, 0.624931490000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 7 coordinates: [ 0.872450490000000, 0.643253910000000, 0.374931490000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 8 coordinates: [ 0.872450490000000, 0.643253910000000, 0.874931490000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 9 coordinates: [ 0.770803420000000, 0.127549510000000, 0.374931490000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.770803420000000, 0.127549510000000, 0.874931490000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 11 coordinates: [ 0.229196580000000, 0.872450490000000, 0.124931490000000 ] mass: 140.907650 reduced_to: 11 - symbol: Pr # 12 coordinates: [ 0.229196580000000, 0.872450490000000, 0.624931490000000 ] mass: 140.907650 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.363443120000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.863443120000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.113443120000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.613443120000000 ] mass: 63.546000 reduced_to: 15 - symbol: Ge # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.165290365000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.665290365000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.415290365000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.915290365000000 ] mass: 72.640000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.748083890000000, 0.838204450000000, 0.368154470000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.748083890000000, 0.838204450000000, 0.868154470000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.476311580000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.976311580000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.251916110000000, 0.161795550000000, 0.118154470000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.251916110000000, 0.161795550000000, 0.618154470000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.896973000000000, 0.416869560000000, 0.241982350000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.896973000000000, 0.416869560000000, 0.741982350000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.480103450000000, 0.896973000000000, 0.491982350000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.480103450000000, 0.896973000000000, 0.991982350000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.090120570000000, 0.251916110000000, 0.368154470000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.090120570000000, 0.251916110000000, 0.868154470000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.519896550000000, 0.103027000000000, 0.241982350000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.519896550000000, 0.103027000000000, 0.741982350000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.416869560000000, 0.519896550000000, 0.491982350000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.416869560000000, 0.519896550000000, 0.991982350000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.226311580000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.726311580000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.583130440000000, 0.480103450000000, 0.241982350000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.583130440000000, 0.480103450000000, 0.741982350000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.161795550000000, 0.909879430000000, 0.368154470000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.161795550000000, 0.909879430000000, 0.868154470000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.838204450000000, 0.090120570000000, 0.118154470000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.838204450000000, 0.090120570000000, 0.618154470000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.909879430000000, 0.748083890000000, 0.118154470000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.909879430000000, 0.748083890000000, 0.618154470000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.103027000000000, 0.583130440000000, 0.491982350000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.103027000000000, 0.583130440000000, 0.991982350000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (Pr) - [ 4.525362220000000, 0.729587900000000, -0.658282600000000 ] - [ 0.843863170000000, 3.982200520000001, 0.051580250000000 ] - [ -0.125882240000000, 0.136065810000000, 3.676521550000000 ]- # 2 (Pr) - [ 3.436666645923831, -0.215304486049428, -0.373811106501099 ] - [ -0.101029218068855, 5.070896094076170, -0.544299330358893 ] - [ -0.180777568284557, -0.040984312605233, 3.676521550000000 ]- # 3 (Pr) - [ 4.525362220000000, 0.729587900000000, 0.658282600000000 ] - [ 0.843863170000000, 3.982200520000001, -0.051580250000000 ] - [ 0.125882240000000, -0.136065810000000, 3.676521550000000 ]- # 4 (Pr) - [ 3.436666645923831, -0.215304486049428, 0.373811106501099 ] - [ -0.101029218068855, 5.070896094076170, 0.544299330358893 ] - [ 0.180777568284557, 0.040984312605233, 3.676521550000000 ]- # 5 (Pr) - [ 4.799315243997651, -0.685696315282381, 0.284471493498901 ] - [ -0.571421050052052, 3.708247496002350, -0.595879580358893 ] - [ -0.054895328284557, -0.177050122605233, 3.676521550000000 ]- # 6 (Pr) - [ 4.799315243997651, -0.685696315282381, -0.284471493498901 ] - [ -0.571421050052052, 3.708247496002350, 0.595879580358893 ] - [ 0.054895328284557, 0.177050122605233, 3.676521550000000 ]- # 7 (Cu) - [ 0.099362530000000, -0.016933830000000, 0.000000000000000 ] - [ 0.016933830000000, 0.099362530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.437026880000000 ]- # 8 (Cu) - [ 0.099362529964953, -0.016933829966168, 0.000000000000000 ] - [ 0.016933830033832, 0.099362530035047, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.437026880000000 ]- # 9 (Ge) - [ 2.764034450000000, 0.225887930000000, 0.000000000000000 ] - [ -0.225887920000000, 2.764034460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.339364510000000 ]- # 10 (Ge) - [ 2.764034462297630, 0.225887926378830, 0.000000000000000 ] - [ -0.225887923621170, 2.764034447702370, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.339364510000000 ]- # 11 (S) - [ -2.055291410000000, 0.728035120000000, -0.040351900000000 ] - [ 0.589782070000000, -2.292012820000000, -0.081084060000000 ] - [ -0.123416700000000, -0.018159520000000, -2.510257130000000 ]- # 12 (S) - [ -1.901175510000000, -0.068336610000000, 0.000000000000000 ] - [ 0.068336600000000, -1.901175510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.412381560000000 ]- # 13 (S) - [ -2.055291410000000, 0.728035120000000, 0.040351900000000 ] - [ 0.589782070000000, -2.292012820000000, 0.081084060000000 ] - [ 0.123416700000000, 0.018159520000000, -2.510257130000000 ]- # 14 (S) - [ -2.618008260000000, 0.128338010000000, 0.180318750000000 ] - [ 0.246060780000000, -2.183731240000000, -0.214761590000000 ] - [ 0.230610160000000, -0.130296460000000, -1.620934360000000 ]- # 15 (S) - [ -2.454419926602145, -0.340508547312205, 0.276148367328694 ] - [ -0.222785778959000, -2.347319573397855, 0.048779823442752 ] - [ 0.228145124654803, 0.134566026663661, -1.620934360000000 ]- # 16 (S) - [ -2.803464049589983, -0.157824394281657, -0.050044905705890 ] - [ -0.296077446424575, -1.543840180410017, 0.075487800578923 ] - [ 0.045981744383322, 0.115961757273414, -2.510257130000000 ]- # 17 (S) - [ -2.454419926602145, -0.340508547312205, -0.276148367328694 ] - [ -0.222785778959000, -2.347319573397855, -0.048779823442752 ] - [ -0.228145124654803, -0.134566026663661, -1.620934360000000 ]- # 18 (S) - [ -2.130181063478743, 0.035586383789028, -0.095829617328694 ] - [ 0.153309153045971, -2.671558436521257, -0.263541413442752 ] - [ 0.002465035345197, -0.264862486663661, -1.620934360000000 ]- # 19 (S) - [ -1.901175514471558, -0.068336602363472, 0.000000000000000 ] - [ 0.068336607636529, -1.901175505528442, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.412381560000000 ]- # 20 (S) - [ -2.130181063478743, 0.035586383789028, 0.095829617328694 ] - [ 0.153309153045971, -2.671558436521257, 0.263541413442752 ] - [ -0.002465035345197, 0.264862486663661, -1.620934360000000 ]- # 21 (S) - [ -1.662200885315022, -0.362831148056431, 0.090396805705890 ] - [ -0.501084201899454, -2.685103344684978, 0.005596259421077 ] - [ 0.077434955616678, -0.097802237273414, -2.510257130000000 ]- # 22 (S) - [ -1.662200885315022, -0.362831148056431, -0.090396805705890 ] - [ -0.501084201899454, -2.685103344684978, -0.005596259421077 ] - [ -0.077434955616678, 0.097802237273414, -2.510257130000000 ]- # 23 (S) - [ -2.803464049589983, -0.157824394281657, 0.050044905705890 ] - [ -0.296077446424575, -1.543840180410017, -0.075487800578923 ] - [ -0.045981744383322, -0.115961757273414, -2.510257130000000 ]- # 24 (S) - [ -2.618008260000000, 0.128338010000000, -0.180318750000000 ] - [ 0.246060780000000, -2.183731240000000, 0.214761590000000 ] - [ -0.230610160000000, 0.130296460000000, -1.620934360000000 ]dielectric_constant: - [ 8.309628829999999, 0.000057210000000, 0.000000000000000 ] - [ -0.000057200000000, 8.309628840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.923959610000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000296103, 0.0000000000000000 ] forces: - [ -0.0840940400000000, -0.0127658400000000, 0.0099413300000000 ] - [ -0.0025935600000000, -0.0025723000000000, -0.0008855800000000 ] - [ 0.0036038500000000, -0.0039848000000000, 0.0066838600000000 ] - [ 0.0029502200000000, -0.0036371900000000, -0.0066297000000000 ] - [ 0.0011665300000000, 0.0036864100000000, -0.0006533700000000 ] - [ 0.0011569300000000, 0.0013710400000000, -0.0014806200000000 ] - [ 0.0015630100000000, 0.0089053400000000, -0.0011781400000000 ] - [ -0.0003416900000000, 0.0035337600000000, -0.0003142400000000 ] - [ 0.0154525800000000, -0.0008675400000000, -0.0001786400000000 ] - [ 0.0031243900000000, -0.0015268200000000, -0.0005547200000000 ] - [ -0.0049065300000000, -0.0008713000000000, -0.0004159300000000 ] - [ -0.0034216300000000, -0.0000605200000000, 0.0000388600000000 ] - [ 0.0043197900000000, 0.0063428000000000, 0.0011552200000000 ] - [ 0.0000298800000000, 0.0000473600000000, 0.0000857600000000 ] - [ 0.0002572200000000, 0.0000550800000000, 0.0011384700000000 ] - [ 0.0002645700000000, 0.0002511200000000, -0.0006585400000000 ] - [ 0.0062027900000000, 0.0064807000000000, -0.0027599600000000 ] - [ -0.0016581500000000, -0.0007308900000000, 0.0139607500000000 ] - [ 0.0011253800000000, -0.0032386000000000, 0.0024928500000000 ] - [ -0.0003655100000000, -0.0003070000000000, 0.0031056400000000 ] - [ 0.0003850600000000, -0.0003851400000000, 0.0003730500000000 ] - [ 0.0006549100000000, 0.0009935300000000, 0.0013196900000000 ] - [ 0.0122899400000000, 0.0035901600000000, -0.0043166300000000 ] - [ -0.0006187500000000, -0.0008838500000000, -0.0037791900000000 ] - [ 0.0034010200000000, -0.0018454600000000, 0.0010297500000000 ] - [ 0.0036043400000000, -0.0007800100000000, -0.0011393500000000 ] - [ -0.0013826400000000, -0.0023780800000000, 0.0005475300000000 ] - [ 0.0000942800000000, -0.0014781800000000, -0.0019369800000000 ] - [ 0.0011862700000000, 0.0026643600000000, 0.0006311200000000 ] - [ 0.0021829700000000, 0.0018387900000000, -0.0000556600000000 ] - [ 0.0267656800000000, -0.0020637000000000, 0.0013915600000000 ] - [ 0.0004571100000000, -0.0014080300000000, 0.0012240700000000 ] - [ 0.0076683100000000, -0.0068547800000000, -0.0053808800000000 ] - [ -0.0010476400000000, 0.0000212600000000, -0.0008832300000000 ] - [ 0.0016287200000000, -0.0032691000000000, -0.0003464900000000 ] - [ 0.0004136400000000, -0.0018874000000000, -0.0001269200000000 ] - [ -0.0000342500000000, 0.0014208700000000, -0.0058534800000000 ] - [ 0.0002006700000000, 0.0002682900000000, -0.0045653200000000 ] - [ 0.0032877000000000, 0.0068114000000000, -0.0043372500000000 ] - [ 0.0012989400000000, 0.0016426700000000, -0.0009939200000000 ] - [ 0.0017746600000000, 0.0015630500000000, -0.0008840500000000 ] - [ -0.0014283300000000, -0.0006386800000000, 0.0009611900000000 ] - [ -0.0004549900000000, -0.0009222800000000, -0.0000766800000000 ] - [ 0.0002358500000000, -0.0003998400000000, 0.0022216200000000 ] - [ -0.0009925200000000, 0.0005687000000000, 0.0008277500000000 ] - [ -0.0009257800000000, 0.0003704500000000, 0.0009242500000000 ] - [ -0.0022555700000000, 0.0020764100000000, 0.0007198400000000 ] - [ -0.0022256300000000, 0.0012537900000000, -0.0003887000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000296103, 0.0000000000000000 ] forces: - [ 0.0824544000000000, 0.0101462600000000, -0.0106951200000000 ] - [ 0.0001714300000000, 0.0000625800000000, -0.0000970800000000 ] - [ -0.0026551100000000, 0.0006635800000000, -0.0077605900000000 ] - [ -0.0019889000000000, 0.0003309900000000, 0.0057074200000000 ] - [ 0.0012452400000000, -0.0011972300000000, -0.0003361900000000 ] - [ 0.0012364400000000, 0.0011130300000000, 0.0004886200000000 ] - [ -0.0025069800000000, -0.0055711500000000, 0.0001775700000000 ] - [ -0.0006137900000000, -0.0002001200000000, -0.0006702900000000 ] - [ -0.0121447200000000, 0.0000259300000000, -0.0008345500000000 ] - [ 0.0002383600000000, 0.0006978200000000, -0.0004311400000000 ] - [ 0.0015132200000000, 0.0017174600000000, -0.0005535300000000 ] - [ 0.0000492100000000, 0.0009100500000000, -0.0010465000000000 ] - [ -0.0044977600000000, -0.0065122000000000, -0.0008561100000000 ] - [ -0.0000645100000000, -0.0000318400000000, 0.0002433700000000 ] - [ -0.0002111000000000, -0.0000652000000000, -0.0008094800000000 ] - [ -0.0002222500000000, -0.0002640900000000, 0.0009886400000000 ] - [ -0.0062017800000000, -0.0064219200000000, 0.0095832000000000 ] - [ 0.0016392400000000, 0.0007412200000000, -0.0070333200000000 ] - [ -0.0010859700000000, 0.0032241200000000, 0.0044052800000000 ] - [ 0.0003877600000000, 0.0002948200000000, 0.0037584400000000 ] - [ 0.0007140900000000, 0.0028638500000000, 0.0016148700000000 ] - [ 0.0004612300000000, 0.0014832000000000, 0.0006648100000000 ] - [ -0.0116923300000000, -0.0033681800000000, -0.0060274600000000 ] - [ 0.0006171200000000, 0.0008733000000000, -0.0067948400000000 ] - [ -0.0045381400000000, -0.0006306800000000, 0.0008869000000000 ] - [ -0.0047294300000000, -0.0016857800000000, 0.0031463500000000 ] - [ 0.0048435800000000, 0.0001974700000000, -0.0004130300000000 ] - [ 0.0033635100000000, -0.0006925100000000, 0.0020691300000000 ] - [ 0.0024010000000000, -0.0007169600000000, -0.0005032800000000 ] - [ 0.0014202800000000, 0.0000788300000000, 0.0001874000000000 ] - [ -0.0267206600000000, -0.0000505300000000, 0.0005757600000000 ] - [ 0.0011270100000000, -0.0007794900000000, 0.0007617800000000 ] - [ -0.0107609900000000, 0.0047016400000000, 0.0051980500000000 ] - [ -0.0025515400000000, -0.0019259800000000, 0.0010037300000000 ] - [ -0.0018157300000000, -0.0007687600000000, 0.0004793600000000 ] - [ -0.0005686600000000, -0.0021864000000000, 0.0002526700000000 ] - [ 0.0000353100000000, -0.0014276600000000, -0.0047243800000000 ] - [ -0.0001994900000000, -0.0002713000000000, -0.0060094700000000 ] - [ -0.0031782500000000, -0.0026750000000000, 0.0044205600000000 ] - [ -0.0011396100000000, 0.0024290600000000, 0.0011067100000000 ] - [ -0.0044776400000000, -0.0017818700000000, 0.0028790100000000 ] - [ -0.0012594300000000, 0.0003520600000000, 0.0010255000000000 ] - [ 0.0031625100000000, 0.0012113200000000, 0.0020832500000000 ] - [ 0.0024560400000000, 0.0006844800000000, -0.0002466600000000 ] - [ -0.0006045400000000, 0.0016249500000000, 0.0011543000000000 ] - [ -0.0006761000000000, 0.0018145100000000, 0.0010644700000000 ] - [ -0.0011991300000000, 0.0000711800000000, -0.0006013100000000 ] - [ -0.0012324400000000, 0.0009111100000000, 0.0005172200000000 ]- atom: 1 displacement: [ -0.0049999999773679, 0.0086602540509110, 0.0000000000000000 ] forces: - [ 0.0306530100000000, -0.0688462100000000, -0.0045321500000000 ] - [ -0.0016588200000000, -0.0009951400000000, -0.0007292500000000 ] - [ -0.0019842600000000, -0.0017478700000000, -0.0060872500000000 ] - [ -0.0016203500000000, -0.0036252200000000, 0.0041028500000000 ] - [ 0.0013461400000000, 0.0029623000000000, -0.0008739300000000 ] - [ 0.0033471000000000, 0.0041356000000000, 0.0011174300000000 ] - [ 0.0036679500000000, 0.0067588900000000, 0.0007364400000000 ] - [ -0.0006045900000000, 0.0014616800000000, -0.0007117300000000 ] - [ -0.0045132300000000, -0.0016313900000000, -0.0018485300000000 ] - [ 0.0016749300000000, -0.0002635600000000, -0.0002827200000000 ] - [ -0.0020631400000000, 0.0030482600000000, 0.0051295100000000 ] - [ -0.0023683500000000, 0.0036385700000000, -0.0064964500000000 ] - [ 0.0036379000000000, -0.0013425900000000, -0.0005968500000000 ] - [ 0.0000395500000000, 0.0000471900000000, 0.0001389100000000 ] - [ -0.0001368500000000, 0.0001573200000000, 0.0001986300000000 ] - [ 0.0001099100000000, -0.0000772400000000, -0.0001069200000000 ] - [ 0.0027271700000000, -0.0119655100000000, 0.0043132200000000 ] - [ 0.0003489800000000, 0.0005325000000000, 0.0008834600000000 ] - [ -0.0067415800000000, 0.0072333500000000, 0.0011419300000000 ] - [ 0.0002713700000000, 0.0003532000000000, 0.0042273000000000 ] - [ -0.0007489900000000, 0.0016692100000000, 0.0010195600000000 ] - [ 0.0002699400000000, 0.0013983400000000, 0.0004925100000000 ] - [ -0.0024482700000000, 0.0005228300000000, -0.0042048200000000 ] - [ -0.0005608900000000, 0.0019851800000000, -0.0052893300000000 ] - [ -0.0026253900000000, 0.0024476700000000, 0.0013233800000000 ] - [ -0.0029352600000000, 0.0024628300000000, 0.0015261700000000 ] - [ 0.0016096200000000, 0.0005550700000000, 0.0001487100000000 ] - [ 0.0022319600000000, -0.0011672100000000, 0.0005973400000000 ] - [ 0.0037566600000000, -0.0027957700000000, 0.0000336900000000 ] - [ 0.0020251100000000, 0.0003414000000000, -0.0000355000000000 ] - [ -0.0154343300000000, 0.0025534500000000, 0.0014393700000000 ] - [ 0.0003687500000000, -0.0007400200000000, 0.0010187400000000 ] - [ -0.0108645100000000, 0.0091925600000000, 0.0064851000000000 ] - [ -0.0016263700000000, -0.0009181700000000, 0.0002733800000000 ] - [ -0.0005957900000000, 0.0042937900000000, 0.0043311200000000 ] - [ -0.0000507500000000, -0.0022623400000000, 0.0001577400000000 ] - [ 0.0016575900000000, -0.0020217800000000, -0.0043970500000000 ] - [ 0.0002347000000000, -0.0003399300000000, -0.0061868500000000 ] - [ 0.0014624000000000, 0.0172999500000000, -0.0073436300000000 ] - [ -0.0005744800000000, 0.0024030000000000, 0.0001622100000000 ] - [ 0.0002023900000000, 0.0212592800000000, 0.0030353800000000 ] - [ -0.0015779200000000, 0.0001399900000000, 0.0011267700000000 ] - [ 0.0023762400000000, 0.0003554500000000, 0.0015843300000000 ] - [ 0.0017398600000000, 0.0004529300000000, 0.0004379200000000 ] - [ -0.0022235400000000, 0.0002232500000000, 0.0000732500000000 ] - [ -0.0016539300000000, 0.0007869000000000, 0.0020482600000000 ] - [ 0.0009957100000000, -0.0008113300000000, 0.0004145500000000 ] - [ -0.0011433500000000, 0.0008793200000000, 0.0000038000000000 ]- atom: 1 displacement: [ 0.0049999999773679, -0.0086602540509110, 0.0000000000000000 ] forces: - [ -0.0327631600000000, 0.0667078200000000, 0.0037335800000000 ] - [ -0.0007576100000000, -0.0015177600000000, -0.0002729800000000 ] - [ 0.0029203900000000, -0.0015994600000000, 0.0050548100000000 ] - [ 0.0025698200000000, 0.0002522800000000, -0.0050605000000000 ] - [ 0.0010778900000000, -0.0004755800000000, -0.0001194800000000 ] - [ -0.0009231800000000, -0.0016120800000000, -0.0020813700000000 ] - [ -0.0046510600000000, -0.0034814900000000, -0.0017343700000000 ] - [ -0.0003520000000000, 0.0018721300000000, -0.0002747300000000 ] - [ 0.0078719400000000, 0.0008230600000000, 0.0008594800000000 ] - [ 0.0016921700000000, -0.0005656400000000, -0.0007097300000000 ] - [ -0.0013084900000000, -0.0022249600000000, -0.0061687800000000 ] - [ -0.0010134400000000, -0.0028081700000000, 0.0055838200000000 ] - [ -0.0036573200000000, 0.0013899900000000, 0.0009324100000000 ] - [ -0.0000747700000000, -0.0000305000000000, 0.0001963900000000 ] - [ 0.0001790500000000, -0.0001695100000000, 0.0001279800000000 ] - [ -0.0000661900000000, 0.0000712700000000, 0.0004388400000000 ] - [ -0.0027785900000000, 0.0120043700000000, 0.0025788100000000 ] - [ -0.0003614100000000, -0.0005268300000000, 0.0059272600000000 ] - [ 0.0067095600000000, -0.0072009700000000, 0.0057429700000000 ] - [ -0.0002455600000000, -0.0003672200000000, 0.0026460300000000 ] - [ 0.0018735800000000, 0.0008054500000000, 0.0009782400000000 ] - [ 0.0008326700000000, 0.0010644100000000, 0.0014883200000000 ] - [ 0.0024681500000000, -0.0005111900000000, -0.0063554900000000 ] - [ 0.0005585200000000, -0.0019905600000000, -0.0052830400000000 ] - [ 0.0015285900000000, -0.0049163900000000, 0.0006994700000000 ] - [ 0.0018283700000000, -0.0049357500000000, 0.0004598300000000 ] - [ 0.0018517000000000, -0.0027319100000000, -0.0000242100000000 ] - [ 0.0012384000000000, -0.0009942500000000, -0.0004529100000000 ] - [ -0.0001843800000000, 0.0047622200000000, 0.0000876800000000 ] - [ 0.0015714900000000, 0.0015739000000000, 0.0001688600000000 ] - [ 0.0165813200000000, -0.0047783500000000, 0.0005665000000000 ] - [ 0.0012173300000000, -0.0014338800000000, 0.0009685500000000 ] - [ 0.0076836700000000, -0.0113182200000000, -0.0066411400000000 ] - [ -0.0019714300000000, -0.0010048800000000, -0.0001366900000000 ] - [ 0.0002831500000000, -0.0078475200000000, -0.0039537300000000 ] - [ -0.0000994200000000, -0.0018095100000000, -0.0000317200000000 ] - [ -0.0016482600000000, 0.0020134200000000, -0.0061681300000000 ] - [ -0.0002308900000000, 0.0003363800000000, -0.0044056400000000 ] - [ -0.0011657300000000, -0.0129684100000000, 0.0072891600000000 ] - [ 0.0007154500000000, 0.0016843600000000, -0.0000369700000000 ] - [ -0.0031058200000000, -0.0224981000000000, -0.0011121200000000 ] - [ -0.0010916900000000, -0.0004337500000000, 0.0008643000000000 ] - [ 0.0003141100000000, -0.0000691600000000, 0.0004102800000000 ] - [ 0.0009411300000000, -0.0001794300000000, 0.0015510000000000 ] - [ 0.0006405900000000, 0.0019752900000000, 0.0019157000000000 ] - [ 0.0000630100000000, 0.0014025100000000, -0.0000777300000000 ] - [ -0.0044433200000000, 0.0029780500000000, -0.0002969600000000 ] - [ -0.0023183200000000, 0.0012844900000000, 0.0001281500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0090157300000000, -0.0001304800000000, -0.0674296800000000 ] - [ -0.0015963800000000, -0.0017424500000000, 0.0075254300000000 ] - [ 0.0064855400000000, -0.0045085600000000, 0.0013792900000000 ] - [ -0.0051965400000000, 0.0017074100000000, 0.0012804300000000 ] - [ 0.0021872300000000, -0.0000378800000000, 0.0007355600000000 ] - [ 0.0013453600000000, 0.0017684000000000, 0.0007257200000000 ] - [ -0.0018275500000000, 0.0020673800000000, -0.0038532800000000 ] - [ -0.0002654200000000, 0.0016060800000000, 0.0013645000000000 ] - [ 0.0011246400000000, -0.0015114400000000, -0.0038543900000000 ] - [ 0.0017170600000000, -0.0001829700000000, 0.0013634200000000 ] - [ -0.0032550300000000, 0.0065931900000000, 0.0012780000000000 ] - [ -0.0000102900000000, -0.0070123100000000, 0.0013813700000000 ] - [ -0.0001437700000000, 0.0005333800000000, -0.0009361200000000 ] - [ -0.0000837700000000, -0.0000440200000000, 0.0007968100000000 ] - [ 0.0013464300000000, 0.0010883100000000, -0.0004449000000000 ] - [ -0.0015772200000000, -0.0012889700000000, -0.0006847600000000 ] - [ -0.0070873700000000, -0.0017353700000000, 0.0088437800000000 ] - [ 0.0022982300000000, 0.0011345400000000, 0.0067683600000000 ] - [ -0.0031200700000000, 0.0010564000000000, -0.0009698300000000 ] - [ 0.0006738300000000, -0.0001613500000000, 0.0050113800000000 ] - [ 0.0002431200000000, 0.0015288200000000, 0.0019853600000000 ] - [ 0.0005643400000000, 0.0011991900000000, 0.0000043700000000 ] - [ 0.0038010300000000, 0.0017749800000000, -0.0002074700000000 ] - [ 0.0008276800000000, 0.0003097200000000, -0.0067959300000000 ] - [ -0.0001340900000000, -0.0017026600000000, 0.0041118000000000 ] - [ -0.0014661500000000, -0.0031327100000000, 0.0158360900000000 ] - [ 0.0031280800000000, -0.0006302300000000, 0.0006191800000000 ] - [ 0.0020184800000000, -0.0012639800000000, -0.0007246400000000 ] - [ 0.0021216400000000, 0.0001796600000000, 0.0007979300000000 ] - [ 0.0016731100000000, 0.0008944900000000, -0.0005397600000000 ] - [ 0.0029786600000000, -0.0009319400000000, 0.0059447700000000 ] - [ 0.0008908900000000, -0.0009188100000000, -0.0019490900000000 ] - [ -0.0070972000000000, 0.0036687500000000, 0.0077718200000000 ] - [ -0.0026586700000000, -0.0012306800000000, -0.0012126100000000 ] - [ -0.0006536200000000, 0.0037561200000000, 0.0060932300000000 ] - [ -0.0007423600000000, -0.0016196100000000, -0.0005508400000000 ] - [ 0.0002327500000000, -0.0001776800000000, -0.0036416400000000 ] - [ -0.0002924300000000, 0.0000401700000000, -0.0066826100000000 ] - [ -0.0038009000000000, -0.0095676700000000, 0.0108913400000000 ] - [ -0.0003482500000000, 0.0021358800000000, -0.0010205000000000 ] - [ -0.0018578500000000, 0.0014217300000000, 0.0059296800000000 ] - [ -0.0013835300000000, -0.0002152400000000, -0.0019790000000000 ] - [ 0.0012614300000000, 0.0000063600000000, 0.0007312000000000 ] - [ 0.0021754400000000, 0.0005323900000000, 0.0015722900000000 ] - [ -0.0009459700000000, 0.0009298700000000, 0.0005829200000000 ] - [ -0.0000913900000000, 0.0017823100000000, 0.0014664700000000 ] - [ -0.0006723700000000, 0.0009008400000000, 0.0013915800000000 ] - [ -0.0018025200000000, 0.0011306300000000, -0.0007070200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0116282100000000, -0.0025137000000000, 0.0662978200000000 ] - [ -0.0008095400000000, -0.0007613200000000, -0.0085115800000000 ] - [ -0.0055939100000000, 0.0012120400000000, -0.0023708000000000 ] - [ 0.0061027000000000, -0.0049791000000000, -0.0022661000000000 ] - [ 0.0002183100000000, 0.0025201700000000, -0.0017124900000000 ] - [ 0.0010322000000000, 0.0007169400000000, -0.0017222700000000 ] - [ 0.0008795600000000, 0.0012644500000000, 0.0028556700000000 ] - [ -0.0006930600000000, 0.0017118100000000, -0.0023464400000000 ] - [ 0.0022431600000000, 0.0006975200000000, 0.0028544700000000 ] - [ 0.0016380100000000, -0.0006413300000000, -0.0023474300000000 ] - [ -0.0000829100000000, -0.0058205700000000, -0.0022688400000000 ] - [ -0.0033167000000000, 0.0077619600000000, -0.0023686200000000 ] - [ 0.0001312700000000, -0.0005007400000000, 0.0012686100000000 ] - [ 0.0000477900000000, 0.0000606200000000, -0.0004622700000000 ] - [ -0.0013198100000000, -0.0011137100000000, 0.0007737300000000 ] - [ 0.0015966700000000, 0.0012607300000000, 0.0010170500000000 ] - [ 0.0071130400000000, 0.0017631900000000, -0.0019723800000000 ] - [ -0.0022825500000000, -0.0011067800000000, 0.0000704300000000 ] - [ 0.0031335000000000, -0.0010687200000000, 0.0078545100000000 ] - [ -0.0006565400000000, 0.0001520900000000, 0.0018579400000000 ] - [ 0.0008743400000000, 0.0009420300000000, 0.0000017100000000 ] - [ 0.0005666200000000, 0.0012864500000000, 0.0019794700000000 ] - [ -0.0036632800000000, -0.0017213700000000, -0.0103257900000000 ] - [ -0.0008378100000000, -0.0003146800000000, -0.0037855300000000 ] - [ -0.0011017700000000, -0.0008578500000000, -0.0026489300000000 ] - [ 0.0001339800000000, 0.0004760600000000, -0.0130003500000000 ] - [ 0.0003235900000000, -0.0015479600000000, -0.0004935300000000 ] - [ 0.0014432800000000, -0.0009068000000000, 0.0008655500000000 ] - [ 0.0014748200000000, 0.0017291500000000, -0.0006618800000000 ] - [ 0.0019276200000000, 0.0010095700000000, 0.0006693400000000 ] - [ -0.0013496200000000, -0.0012852400000000, -0.0039457500000000 ] - [ 0.0007097100000000, -0.0012917900000000, 0.0039366200000000 ] - [ 0.0037172400000000, -0.0056961800000000, -0.0077385000000000 ] - [ -0.0009551200000000, -0.0006787700000000, 0.0013425600000000 ] - [ 0.0004416000000000, -0.0077000600000000, -0.0059516800000000 ] - [ 0.0005921000000000, -0.0024579500000000, 0.0006775500000000 ] - [ -0.0002334100000000, 0.0001745100000000, -0.0069372500000000 ] - [ 0.0002917700000000, -0.0000444000000000, -0.0038966700000000 ] - [ 0.0041081500000000, 0.0139888800000000, -0.0109304400000000 ] - [ 0.0004976800000000, 0.0019341200000000, 0.0011448500000000 ] - [ -0.0008461900000000, -0.0016749200000000, -0.0039451100000000 ] - [ -0.0013201100000000, -0.0000550800000000, 0.0039664200000000 ] - [ 0.0014627500000000, 0.0002750500000000, 0.0012468800000000 ] - [ 0.0005476900000000, -0.0002564800000000, 0.0004233000000000 ] - [ -0.0006371900000000, 0.0013038900000000, 0.0013907200000000 ] - [ -0.0014931900000000, 0.0004450300000000, 0.0005280400000000 ] - [ -0.0027767700000000, 0.0012680100000000, -0.0012509500000000 ] - [ -0.0016515000000000, 0.0010412400000000, 0.0008383200000000 ]- atom: 13 displacement: [ 0.0100000000000000, -0.0000000000296103, 0.0000000000000000 ] forces: - [ 0.0033482500000000, 0.0055900900000000, -0.0006213000000000 ] - [ -0.0011402000000000, -0.0011571500000000, -0.0005627800000000 ] - [ 0.0003889000000000, -0.0017120300000000, -0.0002007700000000 ] - [ 0.0007196100000000, -0.0017142700000000, -0.0007730700000000 ] - [ 0.0014602900000000, 0.0014867900000000, 0.0010978300000000 ] - [ 0.0014525900000000, 0.0012026500000000, -0.0018344000000000 ] - [ -0.0034680800000000, -0.0004878100000000, 0.0000225300000000 ] - [ -0.0004600000000000, 0.0016506000000000, -0.0005085700000000 ] - [ 0.0099026300000000, -0.0044689300000000, -0.0008673000000000 ] - [ 0.0018182100000000, -0.0004138300000000, -0.0004191100000000 ] - [ -0.0013397500000000, 0.0002023500000000, -0.0023739100000000 ] - [ -0.0014344300000000, 0.0003528000000000, 0.0011130000000000 ] - [ -0.0894289300000000, 0.0011449800000000, 0.0002135300000000 ] - [ -0.0000565600000000, 0.0000065900000000, 0.0001613600000000 ] - [ 0.0003831900000000, -0.0000803800000000, 0.0001527800000000 ] - [ 0.0003823600000000, 0.0000633700000000, 0.0001715000000000 ] - [ -0.0003382500000000, 0.0004070800000000, 0.0034328400000000 ] - [ 0.0001378800000000, -0.0000208900000000, 0.0034312300000000 ] - [ 0.0014186200000000, -0.0007513800000000, 0.0034277500000000 ] - [ 0.0000459600000000, -0.0000620100000000, 0.0034330800000000 ] - [ 0.0291859900000000, 0.0244767900000000, -0.0000402600000000 ] - [ 0.0006953300000000, 0.0012464000000000, 0.0009235300000000 ] - [ 0.0005607800000000, -0.0003142600000000, -0.0052920900000000 ] - [ 0.0000459900000000, -0.0000862400000000, -0.0052907800000000 ] - [ -0.0001942800000000, -0.0011537000000000, 0.0006635500000000 ] - [ -0.0004118900000000, -0.0013252900000000, 0.0013488300000000 ] - [ 0.0022154300000000, -0.0012765500000000, -0.0000211500000000 ] - [ 0.0017638700000000, -0.0010420700000000, 0.0001382700000000 ] - [ 0.0013603400000000, 0.0010823900000000, -0.0000447700000000 ] - [ 0.0016110400000000, 0.0009242100000000, 0.0000893200000000 ] - [ 0.0022944100000000, -0.0089032700000000, 0.0007501200000000 ] - [ 0.0009319400000000, -0.0011216100000000, 0.0010110000000000 ] - [ -0.0012732100000000, -0.0010346200000000, 0.0003805200000000 ] - [ -0.0018610100000000, -0.0010009000000000, 0.0000323000000000 ] - [ -0.0003034400000000, -0.0019741600000000, 0.0005647900000000 ] - [ -0.0000786200000000, -0.0021537100000000, -0.0000045500000000 ] - [ -0.0005763700000000, 0.0002756200000000, -0.0052948400000000 ] - [ -0.0001273600000000, 0.0000757600000000, -0.0052936000000000 ] - [ 0.0004849600000000, 0.0019490000000000, -0.0001705200000000 ] - [ 0.0001419700000000, 0.0019562000000000, 0.0000188200000000 ] - [ 0.0426382800000000, -0.0166923300000000, 0.0023167800000000 ] - [ -0.0011721700000000, -0.0001544900000000, 0.0010308400000000 ] - [ 0.0016536500000000, 0.0001452300000000, 0.0013898700000000 ] - [ 0.0015010600000000, 0.0001238200000000, 0.0004576000000000 ] - [ -0.0005192400000000, 0.0011558800000000, 0.0009080300000000 ] - [ -0.0005863900000000, 0.0010257100000000, 0.0011713100000000 ] - [ -0.0020206500000000, 0.0013814000000000, -0.0003407800000000 ] - [ -0.0017527000000000, 0.0011761600000000, 0.0001016300000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000296103, 0.0000000000000000 ] forces: - [ -0.0055057800000000, -0.0079292300000000, -0.0003462300000000 ] - [ -0.0012692900000000, -0.0013448100000000, -0.0004321200000000 ] - [ 0.0005743100000000, -0.0016100800000000, -0.0008223600000000 ] - [ 0.0002470300000000, -0.0016145900000000, -0.0001989300000000 ] - [ 0.0009472000000000, 0.0010052800000000, -0.0020765000000000 ] - [ 0.0009553000000000, 0.0012985300000000, 0.0008310900000000 ] - [ 0.0025129700000000, 0.0038074900000000, -0.0010102900000000 ] - [ -0.0005033600000000, 0.0016836800000000, -0.0004848900000000 ] - [ -0.0069497900000000, 0.0037629600000000, -0.0001085600000000 ] - [ 0.0015487000000000, -0.0004209500000000, -0.0005762000000000 ] - [ -0.0020271800000000, 0.0006260000000000, 0.0014207200000000 ] - [ -0.0019339300000000, 0.0004777700000000, -0.0021276700000000 ] - [ 0.0882204400000000, 0.0011596500000000, 0.0002142200000000 ] - [ 0.0000228500000000, 0.0000071300000000, 0.0001676400000000 ] - [ -0.0003467400000000, 0.0000653800000000, 0.0001473800000000 ] - [ -0.0003482300000000, -0.0000812000000000, 0.0001692500000000 ] - [ 0.0003084400000000, -0.0004074900000000, 0.0034328100000000 ] - [ -0.0001611200000000, 0.0000361900000000, 0.0034298500000000 ] - [ -0.0013998000000000, 0.0007610300000000, 0.0034277500000000 ] - [ -0.0000218900000000, 0.0000490800000000, 0.0034324300000000 ] - [ -0.0292914600000000, -0.0233091700000000, 0.0020652600000000 ] - [ 0.0004134000000000, 0.0012219300000000, 0.0010554600000000 ] - [ -0.0005616100000000, 0.0003235700000000, -0.0052891800000000 ] - [ -0.0000440000000000, 0.0000871100000000, -0.0052902000000000 ] - [ -0.0009207400000000, -0.0012956900000000, 0.0013106400000000 ] - [ -0.0007019600000000, -0.0011371200000000, 0.0006361100000000 ] - [ 0.0012576900000000, -0.0008816000000000, 0.0001544100000000 ] - [ 0.0017012300000000, -0.0011268100000000, -0.0000138300000000 ] - [ 0.0022596000000000, 0.0008319000000000, 0.0001697200000000 ] - [ 0.0019914500000000, 0.0009895500000000, 0.0000341900000000 ] - [ -0.0006012600000000, 0.0065713900000000, 0.0012343000000000 ] - [ 0.0006613100000000, -0.0010594900000000, 0.0009694800000000 ] - [ -0.0023376700000000, -0.0008821800000000, -0.0002559500000000 ] - [ -0.0017404800000000, -0.0009139300000000, 0.0000928200000000 ] - [ 0.0001421300000000, -0.0021270000000000, -0.0004572600000000 ] - [ -0.0000723400000000, -0.0019249400000000, 0.0001240100000000 ] - [ 0.0005789400000000, -0.0002889500000000, -0.0052931400000000 ] - [ 0.0001274700000000, -0.0000786200000000, -0.0052917900000000 ] - [ -0.0003323400000000, 0.0021329800000000, 0.0002863300000000 ] - [ 0.0000059700000000, 0.0021178900000000, 0.0001033500000000 ] - [ -0.0428571600000000, 0.0153083100000000, -0.0002718200000000 ] - [ -0.0015083300000000, -0.0001282100000000, 0.0009492200000000 ] - [ 0.0010184400000000, 0.0001456700000000, 0.0005875600000000 ] - [ 0.0011831800000000, 0.0001658800000000, 0.0015296400000000 ] - [ -0.0010761600000000, 0.0010150400000000, 0.0010701900000000 ] - [ -0.0010122400000000, 0.0011505900000000, 0.0008153500000000 ] - [ -0.0014439500000000, 0.0007733400000000, 0.0004647300000000 ] - [ -0.0017092700000000, 0.0009867300000000, 0.0000210100000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002121900000000, -0.0015625600000000, -0.0016049300000000 ] - [ -0.0012802400000000, -0.0013284800000000, 0.0001255600000000 ] - [ 0.0007545400000000, -0.0027711000000000, -0.0013297100000000 ] - [ 0.0004438500000000, -0.0005127800000000, -0.0011295800000000 ] - [ 0.0020225700000000, 0.0020390000000000, -0.0013297100000000 ] - [ 0.0002221500000000, 0.0006407700000000, -0.0011295800000000 ] - [ -0.0012471200000000, 0.0009650400000000, -0.0016049300000000 ] - [ -0.0005103700000000, 0.0017729600000000, 0.0001255600000000 ] - [ 0.0014593100000000, 0.0005975200000000, -0.0016049300000000 ] - [ 0.0017906100000000, -0.0004444800000000, 0.0001255600000000 ] - [ -0.0027771100000000, 0.0007321000000000, -0.0013297100000000 ] - [ -0.0006660000000000, -0.0001280000000000, -0.0011295800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0186983900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007110000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011338100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013366400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033323200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035056600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040950400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035268900000000 ] - [ 0.0009847400000000, 0.0001165000000000, 0.0067250900000000 ] - [ 0.0004977500000000, 0.0012529800000000, 0.0007493000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053791900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053241900000000 ] - [ -0.0012970200000000, -0.0018500700000000, 0.0017309600000000 ] - [ 0.0000912300000000, -0.0006480900000000, 0.0017002000000000 ] - [ 0.0019449000000000, -0.0011881900000000, 0.0002166400000000 ] - [ 0.0017563300000000, -0.0011107300000000, -0.0000953100000000 ] - [ 0.0017389500000000, 0.0009081900000000, 0.0003741600000000 ] - [ 0.0018435700000000, 0.0009469900000000, -0.0000333000000000 ] - [ -0.0003914800000000, -0.0009110600000000, 0.0067250900000000 ] - [ 0.0008362400000000, -0.0010575500000000, 0.0007493000000000 ] - [ -0.0020014500000000, -0.0010902400000000, 0.0002166400000000 ] - [ -0.0018400900000000, -0.0009656600000000, -0.0000953100000000 ] - [ -0.0000829600000000, -0.0019600700000000, 0.0003741600000000 ] - [ -0.0001016700000000, -0.0020700700000000, -0.0000333000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050914000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0054354400000000 ] - [ 0.0000565500000000, 0.0022784300000000, 0.0002166400000000 ] - [ 0.0000837600000000, 0.0020764000000000, -0.0000953100000000 ] - [ -0.0005932600000000, 0.0007945600000000, 0.0067250900000000 ] - [ -0.0013339900000000, -0.0001954300000000, 0.0007493000000000 ] - [ 0.0022507200000000, -0.0001982200000000, 0.0017309600000000 ] - [ 0.0005156500000000, 0.0004030500000000, 0.0017002000000000 ] - [ -0.0009537000000000, 0.0020482900000000, 0.0017309600000000 ] - [ -0.0006068800000000, 0.0002450400000000, 0.0017002000000000 ] - [ -0.0016559900000000, 0.0010518800000000, 0.0003741600000000 ] - [ -0.0017419000000000, 0.0011230900000000, -0.0000333000000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0022221800000000, -0.0009602900000000, 0.0005986200000000 ] - [ -0.0011218800000000, -0.0011652700000000, -0.0011318900000000 ] - [ 0.0002067400000000, -0.0005544000000000, 0.0003739700000000 ] - [ 0.0005200400000000, -0.0028071500000000, 0.0000879200000000 ] - [ 0.0003767600000000, 0.0004562400000000, 0.0003739700000000 ] - [ 0.0021710400000000, 0.0018539400000000, 0.0000879200000000 ] - [ 0.0002794600000000, 0.0024046100000000, 0.0005986200000000 ] - [ -0.0004482200000000, 0.0015542100000000, -0.0011318900000000 ] - [ 0.0019427300000000, -0.0014443200000000, 0.0005986200000000 ] - [ 0.0015701000000000, -0.0003889400000000, -0.0011318900000000 ] - [ -0.0005834900000000, 0.0000981600000000, 0.0003739700000000 ] - [ -0.0026910800000000, 0.0009532100000000, 0.0000879200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0198611400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004045000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010347400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008259400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035275700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033433900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027481500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033242700000000 ] - [ 0.0001737000000000, 0.0023956900000000, -0.0047669800000000 ] - [ 0.0006043600000000, 0.0012142100000000, 0.0012220900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052171200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052763400000000 ] - [ 0.0002103000000000, -0.0006024400000000, 0.0002329100000000 ] - [ -0.0011752000000000, -0.0018073800000000, 0.0002817100000000 ] - [ 0.0015238900000000, -0.0009734800000000, -0.0001105600000000 ] - [ 0.0017085800000000, -0.0010487200000000, 0.0002042600000000 ] - [ 0.0018718100000000, 0.0010161700000000, -0.0002536400000000 ] - [ 0.0017605100000000, 0.0009779200000000, 0.0001396700000000 ] - [ 0.0019878800000000, -0.0013482700000000, -0.0047669800000000 ] - [ 0.0007493600000000, -0.0011304900000000, 0.0012220900000000 ] - [ -0.0016050100000000, -0.0008329900000000, -0.0001105600000000 ] - [ -0.0017625100000000, -0.0009553100000000, 0.0002042600000000 ] - [ -0.0000558700000000, -0.0021291200000000, -0.0002536400000000 ] - [ -0.0000333600000000, -0.0020136100000000, 0.0001396700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0055189100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051612500000000 ] - [ 0.0000811100000000, 0.0018064700000000, -0.0001105600000000 ] - [ 0.0000539300000000, 0.0020040300000000, 0.0002042600000000 ] - [ -0.0021615800000000, -0.0010474200000000, -0.0047669800000000 ] - [ -0.0013537200000000, -0.0000837200000000, 0.0012220900000000 ] - [ 0.0004165800000000, 0.0004833400000000, 0.0002329100000000 ] - [ 0.0021528300000000, -0.0001140700000000, 0.0002817100000000 ] - [ -0.0006268700000000, 0.0001190900000000, 0.0002329100000000 ] - [ -0.0009776300000000, 0.0019214400000000, 0.0002817100000000 ] - [ -0.0018159300000000, 0.0011129500000000, -0.0002536400000000 ] - [ -0.0017271600000000, 0.0010356900000000, 0.0001396700000000 ]- atom: 17 displacement: [ 0.0100000000000000, -0.0000000000296103, 0.0000000000000000 ] forces: - [ 0.0049914300000000, 0.0055050100000000, -0.0075663300000000 ] - [ -0.0028446800000000, -0.0017923400000000, 0.0017875600000000 ] - [ 0.0100992200000000, -0.0033217600000000, -0.0029620700000000 ] - [ 0.0006644000000000, -0.0016826700000000, -0.0000271400000000 ] - [ 0.0022934400000000, -0.0058867200000000, 0.0026438100000000 ] - [ 0.0008224300000000, 0.0013282800000000, -0.0011598900000000 ] - [ -0.0122365500000000, 0.0055672700000000, 0.0015284000000000 ] - [ -0.0002056900000000, 0.0012745300000000, -0.0006664200000000 ] - [ 0.0013565300000000, -0.0106423300000000, 0.0045837500000000 ] - [ 0.0008458200000000, 0.0007965900000000, -0.0026152300000000 ] - [ -0.0010187400000000, 0.0033724900000000, -0.0011269100000000 ] - [ -0.0016860000000000, 0.0009282600000000, -0.0002971500000000 ] - [ -0.0003555400000000, -0.0003992300000000, 0.0001679500000000 ] - [ 0.0001157900000000, 0.0000374800000000, 0.0001684200000000 ] - [ 0.0014100900000000, 0.0007426400000000, 0.0001654800000000 ] - [ 0.0000353800000000, 0.0000479200000000, 0.0001664600000000 ] - [ -0.1413004800000000, -0.0014699700000000, 0.0019354800000000 ] - [ 0.0019093300000000, 0.0000076000000000, 0.0034392500000000 ] - [ 0.0021225100000000, 0.0004207700000000, 0.0034295600000000 ] - [ 0.0021239300000000, -0.0004287200000000, 0.0034326600000000 ] - [ 0.0008400400000000, 0.0041229300000000, 0.0024457400000000 ] - [ 0.0008446700000000, 0.0011971000000000, 0.0011748800000000 ] - [ -0.0000866700000000, 0.0001431900000000, -0.0053023200000000 ] - [ 0.0089735000000000, 0.0001003200000000, -0.0050088300000000 ] - [ -0.0024672400000000, -0.0014919300000000, 0.0005766100000000 ] - [ -0.0007704500000000, -0.0014185600000000, 0.0015990600000000 ] - [ 0.0705321400000000, 0.0226394400000000, 0.0249976300000000 ] - [ 0.0028420000000000, -0.0008182800000000, -0.0012591200000000 ] - [ 0.0017666100000000, 0.0006010600000000, 0.0009492100000000 ] - [ 0.0011311700000000, 0.0006573800000000, -0.0001239500000000 ] - [ -0.0011844200000000, -0.0003880000000000, 0.0002632700000000 ] - [ 0.0008763700000000, -0.0010996600000000, 0.0010785500000000 ] - [ 0.0100597300000000, 0.0090615700000000, -0.0026060700000000 ] - [ -0.0020351500000000, -0.0006825900000000, 0.0002692200000000 ] - [ -0.0012935300000000, -0.0015959400000000, 0.0007561900000000 ] - [ -0.0012360000000000, -0.0016925600000000, 0.0001331100000000 ] - [ -0.0017427000000000, -0.0011668500000000, -0.0052912400000000 ] - [ -0.0005430300000000, 0.0000305700000000, -0.0052856400000000 ] - [ 0.0504140200000000, -0.0289171800000000, -0.0210563200000000 ] - [ 0.0004813900000000, 0.0011524700000000, 0.0011660500000000 ] - [ -0.0003535900000000, -0.0002905500000000, 0.0002855000000000 ] - [ -0.0012520100000000, -0.0003153400000000, 0.0007376000000000 ] - [ 0.0007254900000000, 0.0026581600000000, 0.0015154300000000 ] - [ 0.0011168400000000, 0.0001783600000000, 0.0007691000000000 ] - [ 0.0003411600000000, 0.0011097600000000, 0.0009079200000000 ] - [ -0.0008304100000000, 0.0010669000000000, 0.0006201500000000 ] - [ -0.0030627600000000, 0.0000911900000000, -0.0015155500000000 ] - [ -0.0032298000000000, 0.0006619300000000, 0.0001761800000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000296103, 0.0000000000000000 ] forces: - [ -0.0074091700000000, -0.0080110300000000, 0.0066318800000000 ] - [ 0.0004586600000000, -0.0007046700000000, -0.0027950100000000 ] - [ -0.0091268000000000, 0.0000434500000000, 0.0020032200000000 ] - [ 0.0002977100000000, -0.0016333800000000, -0.0009653800000000 ] - [ 0.0000797100000000, 0.0083659800000000, -0.0036115400000000 ] - [ 0.0015717200000000, 0.0011631100000000, 0.0001689200000000 ] - [ 0.0112767800000000, -0.0022712500000000, -0.0025431000000000 ] - [ -0.0007659800000000, 0.0020250100000000, -0.0003183500000000 ] - [ 0.0019826300000000, 0.0097872400000000, -0.0055484600000000 ] - [ 0.0024921900000000, -0.0016239400000000, 0.0016154400000000 ] - [ -0.0022973700000000, -0.0025563300000000, 0.0001573100000000 ] - [ -0.0016660300000000, -0.0001011100000000, -0.0006926400000000 ] - [ 0.0003229600000000, 0.0004150700000000, 0.0001678800000000 ] - [ -0.0001516500000000, -0.0000210200000000, 0.0001672500000000 ] - [ -0.0013773500000000, -0.0007711000000000, 0.0001660400000000 ] - [ -0.0000001500000000, -0.0000640600000000, 0.0001669400000000 ] - [ 0.1397603200000000, -0.0014715700000000, 0.0019467900000000 ] - [ -0.0019315300000000, 0.0000077100000000, 0.0034400500000000 ] - [ -0.0020976300000000, -0.0004358600000000, 0.0034310000000000 ] - [ -0.0020962800000000, 0.0004279900000000, 0.0034330000000000 ] - [ 0.0003010800000000, -0.0016291400000000, -0.0004524400000000 ] - [ 0.0002970300000000, 0.0012990600000000, 0.0008169100000000 ] - [ 0.0000911000000000, -0.0001360900000000, -0.0053011700000000 ] - [ -0.0089515000000000, -0.0000570400000000, -0.0050079500000000 ] - [ 0.0013500600000000, -0.0009646200000000, 0.0014167400000000 ] - [ -0.0003630600000000, -0.0010694600000000, 0.0003929000000000 ] - [ -0.0643153200000000, -0.0235437300000000, -0.0234244700000000 ] - [ 0.0006248200000000, -0.0013467000000000, 0.0013838500000000 ] - [ 0.0018342200000000, 0.0013118200000000, -0.0008209400000000 ] - [ 0.0024668400000000, 0.0012542600000000, 0.0002487900000000 ] - [ 0.0027889600000000, -0.0018392400000000, 0.0017261100000000 ] - [ 0.0007241300000000, -0.0011274300000000, 0.0009153600000000 ] - [ -0.0135374200000000, -0.0107165500000000, 0.0026349400000000 ] - [ -0.0015663400000000, -0.0012369900000000, -0.0001503400000000 ] - [ 0.0011414500000000, -0.0024782500000000, -0.0006249300000000 ] - [ 0.0010961400000000, -0.0023904500000000, -0.0000069600000000 ] - [ 0.0017422900000000, 0.0011697500000000, -0.0052901800000000 ] - [ 0.0005426700000000, -0.0000333600000000, -0.0052845900000000 ] - [ -0.0516196600000000, 0.0344327300000000, 0.0221240600000000 ] - [ -0.0003389500000000, 0.0029231100000000, -0.0010468800000000 ] - [ -0.0023650300000000, 0.0000145500000000, 0.0017087500000000 ] - [ -0.0014645500000000, 0.0000532500000000, 0.0012549700000000 ] - [ 0.0019675600000000, -0.0023701000000000, 0.0004801600000000 ] - [ 0.0015909100000000, 0.0000920500000000, 0.0012219200000000 ] - [ -0.0019440900000000, 0.0010999300000000, 0.0010953600000000 ] - [ -0.0007699800000000, 0.0011468500000000, 0.0013640300000000 ] - [ -0.0004026600000000, 0.0020762800000000, 0.0016492900000000 ] - [ -0.0002434600000000, 0.0014952800000000, -0.0000445100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0074022800000000, -0.0038191800000000, 0.0049159400000000 ] - [ 0.0092803200000000, 0.0018914000000000, 0.0028399200000000 ] - [ 0.0027835400000000, -0.0041018200000000, -0.0048931200000000 ] - [ -0.0003095700000000, -0.0015885100000000, 0.0010792800000000 ] - [ 0.0021605100000000, 0.0044615300000000, -0.0048931200000000 ] - [ 0.0015304800000000, 0.0005261600000000, 0.0010792800000000 ] - [ 0.0003936300000000, 0.0083201600000000, 0.0049159400000000 ] - [ -0.0030021600000000, -0.0089826900000000, 0.0028399200000000 ] - [ 0.0070086500000000, -0.0045009800000000, 0.0049159400000000 ] - [ -0.0062781600000000, 0.0070913000000000, 0.0028399200000000 ] - [ -0.0049440500000000, -0.0003597000000000, -0.0048931200000000 ] - [ -0.0012209000000000, 0.0010623500000000, 0.0010792800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000711300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002445500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008424200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002671600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1842015700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0103967200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053759400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053761900000000 ] - [ 0.0004530400000000, 0.0010824700000000, 0.0006010700000000 ] - [ 0.0005370400000000, 0.0004796000000000, 0.0014721200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0069878100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1005631300000000 ] - [ -0.0014330000000000, -0.0011209400000000, 0.0030443100000000 ] - [ -0.0005046500000000, -0.0013456600000000, -0.0008205000000000 ] - [ 0.0267387400000000, 0.0102976400000000, 0.0210986400000000 ] - [ 0.0031816900000000, -0.0011356100000000, -0.0034384900000000 ] - [ 0.0022797200000000, 0.0005934200000000, -0.0000705700000000 ] - [ 0.0017503500000000, 0.0006413300000000, 0.0003492900000000 ] - [ 0.0007109300000000, -0.0009335900000000, 0.0006010700000000 ] - [ 0.0001468200000000, -0.0007048900000000, 0.0014721200000000 ] - [ -0.0044513500000000, -0.0283052500000000, 0.0210986400000000 ] - [ -0.0025743100000000, -0.0021876200000000, -0.0034384900000000 ] - [ -0.0006259400000000, -0.0022710100000000, -0.0000705700000000 ] - [ -0.0003197700000000, -0.0018365200000000, 0.0003492900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0055403300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0049412000000000 ] - [ -0.0222873900000000, 0.0180076000000000, 0.0210986400000000 ] - [ -0.0006073800000000, 0.0033232300000000, -0.0034384900000000 ] - [ -0.0011639700000000, -0.0001488900000000, 0.0006010700000000 ] - [ -0.0006838600000000, 0.0002252900000000, 0.0014721200000000 ] - [ 0.0016872600000000, -0.0006805400000000, 0.0030443100000000 ] - [ 0.0014177000000000, 0.0002357900000000, -0.0008205000000000 ] - [ -0.0002542700000000, 0.0018014800000000, 0.0030443100000000 ] - [ -0.0009130500000000, 0.0011098700000000, -0.0008205000000000 ] - [ -0.0016537800000000, 0.0016775900000000, -0.0000705700000000 ] - [ -0.0014305900000000, 0.0011951800000000, 0.0003492900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0049506500000000, 0.0013120800000000, -0.0059020900000000 ] - [ -0.0117047400000000, -0.0043982300000000, -0.0038587600000000 ] - [ -0.0018178400000000, 0.0007734500000000, 0.0039300200000000 ] - [ 0.0012702000000000, -0.0017350200000000, -0.0020748100000000 ] - [ 0.0002390900000000, -0.0019610200000000, 0.0039300200000000 ] - [ 0.0008674700000000, 0.0019675400000000, -0.0020748100000000 ] - [ -0.0013390400000000, -0.0049434300000000, -0.0059020900000000 ] - [ 0.0020434000000000, 0.0123357200000000, -0.0038587600000000 ] - [ -0.0036116200000000, 0.0036313500000000, -0.0059020900000000 ] - [ 0.0096613500000000, -0.0079374900000000, -0.0038587600000000 ] - [ 0.0015787500000000, 0.0011875700000000, 0.0039300200000000 ] - [ -0.0021376700000000, -0.0002325200000000, -0.0020748100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002602900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000825100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005109500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000606100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1968449500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034721100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014831300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014814700000000 ] - [ 0.0006645400000000, 0.0014049600000000, 0.0013895900000000 ] - [ 0.0005770100000000, 0.0020024400000000, 0.0005153900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035772000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1166755300000000 ] - [ 0.0003258200000000, -0.0013534100000000, -0.0010615300000000 ] - [ -0.0006074700000000, -0.0011326700000000, 0.0028164100000000 ] - [ -0.0228982600000000, -0.0122982000000000, -0.0210666700000000 ] - [ 0.0002830200000000, -0.0010308700000000, 0.0035568100000000 ] - [ 0.0013239600000000, 0.0013105000000000, 0.0002038000000000 ] - [ 0.0018547600000000, 0.0012794700000000, -0.0002165500000000 ] - [ 0.0008844600000000, -0.0012779900000000, 0.0013895900000000 ] - [ 0.0014456600000000, -0.0015009300000000, 0.0005153900000000 ] - [ 0.0007985700000000, 0.0259795700000000, -0.0210666700000000 ] - [ -0.0010342600000000, 0.0002703300000000, 0.0035568100000000 ] - [ 0.0004729400000000, -0.0018018300000000, 0.0002038000000000 ] - [ 0.0001806800000000, -0.0022460100000000, -0.0002165500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050419600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0056299700000000 ] - [ 0.0220996800000000, -0.0136813700000000, -0.0210666700000000 ] - [ 0.0007512500000000, 0.0007605300000000, 0.0035568100000000 ] - [ -0.0015490000000000, -0.0001269700000000, 0.0013895900000000 ] - [ -0.0020226700000000, -0.0005015200000000, 0.0005153900000000 ] - [ 0.0010091700000000, 0.0009588800000000, -0.0010615300000000 ] - [ 0.0012846600000000, 0.0000402500000000, 0.0028164100000000 ] - [ -0.0013350000000000, 0.0003945300000000, -0.0010615300000000 ] - [ -0.0006771900000000, 0.0010924200000000, 0.0028164100000000 ] - [ -0.0017969000000000, 0.0004913400000000, 0.0002038000000000 ] - [ -0.0020354400000000, 0.0009665300000000, -0.0002165500000000 ]- atom: 21 displacement: [ 0.0100000000000000, -0.0000000000296103, 0.0000000000000000 ] forces: - [ -0.0013503900000000, -0.0028521300000000, -0.0008070400000000 ] - [ -0.0011048100000000, -0.0015129900000000, -0.0004955600000000 ] - [ 0.0005444200000000, -0.0017960100000000, -0.0004310000000000 ] - [ 0.0001445600000000, -0.0014441100000000, -0.0004244100000000 ] - [ 0.0053809000000000, 0.0008973000000000, 0.0003290300000000 ] - [ 0.0051713700000000, 0.0011333700000000, -0.0009652800000000 ] - [ 0.0180022200000000, -0.0089916100000000, 0.0011248900000000 ] - [ -0.0001041000000000, 0.0018946300000000, -0.0005462600000000 ] - [ 0.0093189400000000, -0.0103044000000000, -0.0017189300000000 ] - [ 0.0013242500000000, -0.0001136100000000, -0.0006995600000000 ] - [ -0.0030565900000000, 0.0004106500000000, 0.0004386900000000 ] - [ -0.0037060800000000, -0.0001139100000000, -0.0007322000000000 ] - [ 0.0298095800000000, 0.0244269900000000, 0.0005508400000000 ] - [ 0.0001067700000000, 0.0000402300000000, 0.0001215300000000 ] - [ 0.0001466400000000, 0.0000182300000000, -0.0004631500000000 ] - [ 0.0003616700000000, -0.0000323100000000, 0.0009232500000000 ] - [ 0.0002720100000000, 0.0005838000000000, 0.0033291000000000 ] - [ 0.0002587900000000, 0.0001002600000000, 0.0034111800000000 ] - [ -0.0019068000000000, -0.0017759800000000, 0.0043118300000000 ] - [ -0.0001935000000000, -0.0000680600000000, 0.0033831100000000 ] - [ -0.0872574600000000, 0.0006221100000000, 0.0026845500000000 ] - [ -0.0001784200000000, 0.0011415400000000, 0.0014703200000000 ] - [ 0.0009051600000000, -0.0014568700000000, -0.0054578200000000 ] - [ -0.0000016400000000, -0.0002155400000000, -0.0054247800000000 ] - [ -0.0008432100000000, -0.0011564400000000, 0.0008734100000000 ] - [ -0.0008436000000000, -0.0009178300000000, 0.0009783900000000 ] - [ 0.0026333500000000, -0.0042310600000000, -0.0005864700000000 ] - [ 0.0018644700000000, -0.0014248400000000, 0.0000805700000000 ] - [ 0.0111650100000000, 0.0002484000000000, -0.0044166000000000 ] - [ 0.0020613400000000, 0.0009267900000000, 0.0002166900000000 ] - [ 0.0016891400000000, 0.0008418900000000, 0.0005629500000000 ] - [ 0.0005914900000000, -0.0011438800000000, 0.0010787000000000 ] - [ -0.0010943800000000, -0.0010182900000000, 0.0003025800000000 ] - [ -0.0018398600000000, -0.0010507100000000, 0.0001749900000000 ] - [ 0.0016703200000000, 0.0007847200000000, -0.0012130600000000 ] - [ 0.0001866400000000, -0.0015890900000000, 0.0002940400000000 ] - [ 0.0017113700000000, 0.0009882300000000, -0.0046023800000000 ] - [ 0.0001095400000000, -0.0000393300000000, -0.0051499400000000 ] - [ -0.0008200300000000, 0.0009750800000000, -0.0005243300000000 ] - [ -0.0001210200000000, 0.0020155100000000, -0.0001032200000000 ] - [ 0.0083147700000000, 0.0029401300000000, 0.0007169500000000 ] - [ -0.0011702500000000, 0.0001284100000000, 0.0008529400000000 ] - [ 0.0007492200000000, -0.0011614700000000, 0.0022128300000000 ] - [ 0.0004836600000000, -0.0000436400000000, 0.0003734800000000 ] - [ 0.0000700500000000, 0.0002754300000000, -0.0026330000000000 ] - [ 0.0011813000000000, 0.0009006900000000, 0.0053742800000000 ] - [ 0.0007459700000000, 0.0010757700000000, 0.0010702000000000 ] - [ -0.0013827800000000, 0.0010839600000000, 0.0001536600000000 ]- atom: 21 displacement: [ -0.0100000000000000, 0.0000000000296103, 0.0000000000000000 ] forces: - [ -0.0010198600000000, 0.0003563400000000, -0.0001778300000000 ] - [ -0.0013011300000000, -0.0009872300000000, -0.0004942600000000 ] - [ 0.0004098400000000, -0.0015227700000000, -0.0005654100000000 ] - [ 0.0008184900000000, -0.0018770600000000, -0.0005616500000000 ] - [ -0.0029512200000000, 0.0016034500000000, -0.0012710400000000 ] - [ -0.0027688500000000, 0.0013581700000000, -0.0000039500000000 ] - [ -0.0182477400000000, 0.0116749400000000, -0.0020651000000000 ] - [ -0.0008535300000000, 0.0014367000000000, -0.0004402400000000 ] - [ -0.0060076200000000, 0.0097055400000000, 0.0007488900000000 ] - [ 0.0020384000000000, -0.0007190700000000, -0.0002869400000000 ] - [ -0.0003060000000000, 0.0004131600000000, -0.0014241900000000 ] - [ 0.0003412900000000, 0.0009423400000000, -0.0002591400000000 ] - [ -0.0286358000000000, -0.0231508800000000, -0.0002650200000000 ] - [ -0.0001395500000000, -0.0000243000000000, 0.0002154900000000 ] - [ -0.0001144200000000, -0.0000343300000000, 0.0007887800000000 ] - [ -0.0003299800000000, 0.0000161200000000, -0.0005871900000000 ] - [ -0.0002679700000000, -0.0005703700000000, 0.0035466000000000 ] - [ -0.0002823600000000, -0.0000872100000000, 0.0034534400000000 ] - [ 0.0019120600000000, 0.0017608400000000, 0.0025517700000000 ] - [ 0.0002146700000000, 0.0000544600000000, 0.0034885100000000 ] - [ 0.0864219400000000, 0.0010226300000000, -0.0008340300000000 ] - [ 0.0012988100000000, 0.0013397200000000, 0.0005138700000000 ] - [ -0.0009092600000000, 0.0014466400000000, -0.0051203700000000 ] - [ -0.0000032600000000, 0.0002153700000000, -0.0051499200000000 ] - [ -0.0002791600000000, -0.0013168700000000, 0.0011175500000000 ] - [ -0.0002802600000000, -0.0015569400000000, 0.0010062500000000 ] - [ 0.0008285900000000, 0.0020475900000000, 0.0006841300000000 ] - [ 0.0015954500000000, -0.0007481700000000, 0.0000463100000000 ] - [ -0.0076867200000000, 0.0016921200000000, 0.0046269700000000 ] - [ 0.0015446500000000, 0.0009817800000000, -0.0000882900000000 ] - [ -0.0001063000000000, -0.0030414900000000, 0.0014274100000000 ] - [ 0.0010035600000000, -0.0010600900000000, 0.0009087400000000 ] - [ -0.0025158700000000, -0.0008808600000000, -0.0001745700000000 ] - [ -0.0017596200000000, -0.0008578300000000, -0.0000466500000000 ] - [ -0.0018217300000000, -0.0048846100000000, 0.0013525300000000 ] - [ -0.0003381500000000, -0.0024784600000000, -0.0001713000000000 ] - [ -0.0017340700000000, -0.0010058700000000, -0.0059895900000000 ] - [ -0.0001032400000000, 0.0000408800000000, -0.0054292000000000 ] - [ 0.0009451700000000, 0.0031252600000000, 0.0006556900000000 ] - [ 0.0002729600000000, 0.0020589500000000, 0.0002260700000000 ] - [ -0.0108452300000000, -0.0032010500000000, 0.0012750000000000 ] - [ -0.0015282600000000, -0.0003994900000000, 0.0011372900000000 ] - [ 0.0019460600000000, 0.0014290500000000, -0.0002176200000000 ] - [ 0.0022090600000000, 0.0003087000000000, 0.0015976600000000 ] - [ -0.0016454500000000, 0.0019086100000000, 0.0045797000000000 ] - [ -0.0027687600000000, 0.0012826100000000, -0.0033564900000000 ] - [ -0.0041765100000000, 0.0010968300000000, -0.0009404000000000 ] - [ -0.0020731500000000, 0.0010861500000000, -0.0000282600000000 ]- atom: 21 displacement: [ -0.0049999999773679, 0.0086602540509110, 0.0000000000000000 ] forces: - [ -0.0025214500000000, -0.0008195700000000, -0.0000814500000000 ] - [ -0.0014605300000000, -0.0010669000000000, -0.0005327100000000 ] - [ -0.0000014900000000, -0.0025743200000000, 0.0002583000000000 ] - [ -0.0002252400000000, -0.0033724400000000, -0.0006664600000000 ] - [ -0.0004891700000000, 0.0053451600000000, 0.0006683800000000 ] - [ -0.0013037200000000, 0.0046805300000000, 0.0001215000000000 ] - [ -0.0196877200000000, 0.0161726800000000, -0.0015644400000000 ] - [ -0.0006045300000000, 0.0011885400000000, -0.0004104200000000 ] - [ -0.0093863600000000, 0.0250062800000000, 0.0017061900000000 ] - [ 0.0024366100000000, -0.0003620700000000, -0.0004056900000000 ] - [ -0.0006961800000000, 0.0008453700000000, -0.0011924600000000 ] - [ -0.0000591900000000, 0.0011305800000000, -0.0003417900000000 ] - [ 0.0060360000000000, 0.0051059500000000, -0.0010256000000000 ] - [ -0.0000695300000000, 0.0001159900000000, 0.0002108800000000 ] - [ -0.0001287700000000, 0.0001339400000000, -0.0000197200000000 ] - [ -0.0000951400000000, 0.0002292600000000, 0.0003321000000000 ] - [ 0.0023600000000000, -0.0009280700000000, 0.0033528600000000 ] - [ -0.0001952500000000, -0.0000099200000000, 0.0027687700000000 ] - [ 0.0007246000000000, 0.0017199200000000, 0.0029039900000000 ] - [ -0.0000409700000000, -0.0000705000000000, 0.0035510900000000 ] - [ 0.0435992300000000, -0.0726337000000000, -0.0028013200000000 ] - [ 0.0008294000000000, 0.0006716300000000, 0.0009183300000000 ] - [ -0.0020145400000000, 0.0024333400000000, -0.0041190000000000 ] - [ -0.0005214000000000, 0.0004722700000000, -0.0048979500000000 ] - [ -0.0001321800000000, -0.0015209600000000, 0.0009818400000000 ] - [ -0.0003426600000000, -0.0016423900000000, 0.0009257100000000 ] - [ 0.0004117300000000, 0.0036494500000000, -0.0000740100000000 ] - [ 0.0014885200000000, -0.0004954800000000, 0.0002367200000000 ] - [ -0.0041756500000000, -0.0002017500000000, 0.0028847600000000 ] - [ 0.0018649000000000, 0.0006997200000000, 0.0001091100000000 ] - [ 0.0046184500000000, 0.0053288200000000, 0.0010594000000000 ] - [ 0.0012262300000000, -0.0009667300000000, 0.0007845500000000 ] - [ -0.0035047000000000, 0.0002120500000000, -0.0008683400000000 ] - [ -0.0019623500000000, -0.0009229100000000, -0.0000462000000000 ] - [ 0.0021296100000000, -0.0005564400000000, -0.0005353500000000 ] - [ -0.0002027900000000, -0.0021618900000000, -0.0000813900000000 ] - [ -0.0001656500000000, -0.0001019000000000, -0.0052890900000000 ] - [ 0.0000572900000000, 0.0001284900000000, -0.0054215300000000 ] - [ -0.0017320600000000, 0.0071368800000000, 0.0023124400000000 ] - [ 0.0000882700000000, 0.0022718900000000, 0.0003369600000000 ] - [ -0.0060503800000000, -0.0018216200000000, 0.0012348200000000 ] - [ -0.0015574900000000, -0.0005103500000000, 0.0010457700000000 ] - [ 0.0014672200000000, 0.0024973500000000, -0.0031461900000000 ] - [ 0.0017256400000000, 0.0013525000000000, 0.0051519200000000 ] - [ -0.0020451200000000, 0.0011332100000000, 0.0039686400000000 ] - [ -0.0029053000000000, 0.0006714600000000, -0.0031710000000000 ] - [ -0.0048485000000000, 0.0012278200000000, -0.0011485700000000 ] - [ -0.0019376800000000, 0.0011788300000000, 0.0000156400000000 ]- atom: 21 displacement: [ 0.0049999999773679, -0.0086602540509110, 0.0000000000000000 ] forces: - [ 0.0001279500000000, -0.0016710100000000, -0.0009049000000000 ] - [ -0.0009407000000000, -0.0014293700000000, -0.0004581800000000 ] - [ 0.0009498600000000, -0.0007560000000000, -0.0012396500000000 ] - [ 0.0011768800000000, 0.0000409500000000, -0.0003331500000000 ] - [ 0.0028930600000000, -0.0028471600000000, -0.0016565600000000 ] - [ 0.0037176000000000, -0.0021790500000000, -0.0010942800000000 ] - [ 0.0198616300000000, -0.0136161500000000, 0.0006113100000000 ] - [ -0.0003533400000000, 0.0021334500000000, -0.0005804300000000 ] - [ 0.0120777800000000, -0.0243610900000000, -0.0026224200000000 ] - [ 0.0009219100000000, -0.0004639300000000, -0.0005869700000000 ] - [ -0.0026649100000000, -0.0000043900000000, 0.0002088500000000 ] - [ -0.0033131600000000, -0.0003011300000000, -0.0006501800000000 ] - [ -0.0061150500000000, -0.0052154400000000, 0.0013548100000000 ] - [ 0.0000367100000000, -0.0000969400000000, 0.0001197900000000 ] - [ 0.0001614900000000, -0.0001553600000000, 0.0003455100000000 ] - [ 0.0001293800000000, -0.0002473700000000, 0.0000042500000000 ] - [ -0.0023525000000000, 0.0009372300000000, 0.0035267500000000 ] - [ 0.0001685700000000, 0.0000246900000000, 0.0040674800000000 ] - [ -0.0007257800000000, -0.0017552200000000, 0.0039839400000000 ] - [ 0.0000588600000000, 0.0000580500000000, 0.0033157400000000 ] - [ -0.0429143300000000, 0.0745026700000000, 0.0046802400000000 ] - [ 0.0002604800000000, 0.0017779400000000, 0.0010705000000000 ] - [ 0.0019817900000000, -0.0024275300000000, -0.0064298500000000 ] - [ 0.0005185600000000, -0.0004718600000000, -0.0056916300000000 ] - [ -0.0009645300000000, -0.0009372800000000, 0.0010057200000000 ] - [ -0.0007630400000000, -0.0008214200000000, 0.0010605200000000 ] - [ 0.0030463400000000, -0.0058028100000000, 0.0001547600000000 ] - [ 0.0019794700000000, -0.0016680500000000, -0.0001052000000000 ] - [ 0.0077801800000000, 0.0021077000000000, -0.0027557800000000 ] - [ 0.0017445600000000, 0.0012136200000000, 0.0000244100000000 ] - [ -0.0030058600000000, -0.0074733600000000, 0.0009323400000000 ] - [ 0.0003655900000000, -0.0012013700000000, 0.0012063600000000 ] - [ -0.0001116100000000, -0.0021423000000000, 0.0009909700000000 ] - [ -0.0016401400000000, -0.0009994400000000, 0.0001818600000000 ] - [ -0.0022727500000000, -0.0035163400000000, 0.0006589500000000 ] - [ 0.0000647800000000, -0.0018985800000000, 0.0002122500000000 ] - [ 0.0001793500000000, 0.0001097100000000, -0.0052928100000000 ] - [ -0.0000499100000000, -0.0001265300000000, -0.0051594500000000 ] - [ 0.0018650900000000, -0.0031002900000000, -0.0022181700000000 ] - [ 0.0000511500000000, 0.0018132100000000, -0.0002033900000000 ] - [ 0.0033684300000000, 0.0015441800000000, 0.0007570400000000 ] - [ -0.0011064900000000, 0.0002234200000000, 0.0009426800000000 ] - [ 0.0011992300000000, -0.0022146900000000, 0.0051095200000000 ] - [ 0.0009541100000000, -0.0010725600000000, -0.0031297500000000 ] - [ 0.0004420500000000, 0.0010423500000000, -0.0019897200000000 ] - [ 0.0013092700000000, 0.0015187500000000, 0.0051748800000000 ] - [ 0.0014265700000000, 0.0009392600000000, 0.0012883900000000 ] - [ -0.0015245500000000, 0.0009868400000000, 0.0001126700000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0018138600000000, -0.0015727700000000, 0.0004967900000000 ] - [ -0.0008739500000000, -0.0016307400000000, -0.0014810000000000 ] - [ 0.0010364600000000, -0.0005574000000000, 0.0000699100000000 ] - [ -0.0001101300000000, -0.0025705800000000, -0.0007433800000000 ] - [ 0.0032280000000000, 0.0017871700000000, 0.0134943600000000 ] - [ 0.0010671600000000, 0.0007930600000000, 0.0031515100000000 ] - [ 0.0015708200000000, 0.0026400700000000, 0.0044428300000000 ] - [ -0.0003487700000000, 0.0016242500000000, -0.0034666800000000 ] - [ 0.0008298700000000, -0.0004629500000000, 0.0044418900000000 ] - [ 0.0014244000000000, -0.0002960200000000, -0.0034385100000000 ] - [ -0.0006853400000000, 0.0010647600000000, -0.0000349000000000 ] - [ -0.0027664600000000, -0.0000256500000000, -0.0008902600000000 ] - [ -0.0011323300000000, -0.0009286400000000, 0.0059310500000000 ] - [ -0.0000828700000000, -0.0000034200000000, -0.0000710000000000 ] - [ -0.0003369000000000, -0.0004185600000000, 0.0008781100000000 ] - [ 0.0003410800000000, 0.0002710900000000, 0.0009120800000000 ] - [ 0.0014340400000000, -0.0000059400000000, 0.0030319300000000 ] - [ 0.0001674300000000, 0.0002040400000000, 0.0039234800000000 ] - [ 0.0004381000000000, 0.0003473200000000, 0.0054775600000000 ] - [ -0.0005849800000000, 0.0000775000000000, 0.0016167800000000 ] - [ 0.0025887100000000, -0.0018449100000000, -0.0479347700000000 ] - [ 0.0010431600000000, 0.0014298200000000, 0.0050573400000000 ] - [ 0.0003948300000000, -0.0002769000000000, -0.0057724800000000 ] - [ -0.0000975300000000, 0.0000528700000000, -0.0049879500000000 ] - [ -0.0005443800000000, -0.0011510900000000, 0.0008299100000000 ] - [ -0.0004355900000000, -0.0011523900000000, 0.0008213500000000 ] - [ 0.0019359400000000, -0.0013948800000000, -0.0010595100000000 ] - [ 0.0013489800000000, -0.0008877800000000, 0.0004980700000000 ] - [ -0.0026847300000000, 0.0013400200000000, 0.0005874600000000 ] - [ 0.0028546500000000, 0.0006355600000000, 0.0007957500000000 ] - [ 0.0010214800000000, -0.0009326800000000, -0.0014376000000000 ] - [ 0.0008495400000000, -0.0009627300000000, 0.0020689500000000 ] - [ -0.0020560100000000, -0.0005683300000000, -0.0001854300000000 ] - [ -0.0016585300000000, -0.0009618400000000, 0.0003338400000000 ] - [ -0.0016196200000000, -0.0038175000000000, -0.0003891200000000 ] - [ 0.0008471600000000, 0.0000367800000000, 0.0011364900000000 ] - [ 0.0010357600000000, 0.0005199200000000, -0.0065016400000000 ] - [ -0.0009227000000000, -0.0002852500000000, -0.0043144000000000 ] - [ -0.0016474700000000, 0.0049784000000000, 0.0001927000000000 ] - [ 0.0003689900000000, 0.0013322600000000, 0.0003221000000000 ] - [ -0.0009969300000000, -0.0004357700000000, -0.0014399500000000 ] - [ -0.0012176200000000, 0.0000331500000000, 0.0020707100000000 ] - [ 0.0015323800000000, -0.0047625400000000, 0.0052754200000000 ] - [ 0.0007085900000000, 0.0039702300000000, 0.0054344500000000 ] - [ -0.0049108600000000, 0.0027694100000000, 0.0053891900000000 ] - [ 0.0033559600000000, 0.0001052700000000, 0.0053138600000000 ] - [ -0.0020238900000000, 0.0009910100000000, -0.0003516000000000 ] - [ -0.0018720500000000, 0.0009033200000000, 0.0005043100000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0005755400000000, -0.0009073400000000, -0.0014847300000000 ] - [ -0.0015320300000000, -0.0008584500000000, 0.0004938500000000 ] - [ -0.0000773900000000, -0.0027674000000000, -0.0010773200000000 ] - [ 0.0010636000000000, -0.0007589800000000, -0.0002274700000000 ] - [ -0.0010596600000000, 0.0005419200000000, -0.0153407200000000 ] - [ 0.0012164500000000, 0.0016005600000000, -0.0036090000000000 ] - [ -0.0025776200000000, 0.0006938700000000, -0.0054305500000000 ] - [ -0.0006094400000000, 0.0017036300000000, 0.0024792700000000 ] - [ 0.0025233400000000, -0.0004307900000000, -0.0054468600000000 ] - [ 0.0019378100000000, -0.0005366700000000, 0.0024476800000000 ] - [ -0.0026735500000000, -0.0002418300000000, -0.0009721100000000 ] - [ -0.0006008400000000, 0.0008522400000000, -0.0000821000000000 ] - [ 0.0009710700000000, 0.0008445100000000, -0.0055629600000000 ] - [ 0.0000466800000000, 0.0000197300000000, 0.0004003100000000 ] - [ 0.0003773200000000, 0.0004061600000000, -0.0005463900000000 ] - [ -0.0003043900000000, -0.0002859600000000, -0.0005880600000000 ] - [ -0.0014600200000000, 0.0000167700000000, 0.0038243300000000 ] - [ -0.0001890600000000, -0.0001888400000000, 0.0029659100000000 ] - [ -0.0004044700000000, -0.0003586000000000, 0.0013740200000000 ] - [ 0.0006179400000000, -0.0000906400000000, 0.0052548800000000 ] - [ -0.0009407600000000, 0.0047545100000000, 0.0502577600000000 ] - [ 0.0000710600000000, 0.0010414600000000, -0.0030669900000000 ] - [ -0.0003839100000000, 0.0002746300000000, -0.0048283100000000 ] - [ 0.0000963200000000, -0.0000517700000000, -0.0055860000000000 ] - [ -0.0005584900000000, -0.0013120700000000, 0.0011662400000000 ] - [ -0.0006647900000000, -0.0013087500000000, 0.0011581700000000 ] - [ 0.0015306700000000, -0.0007725300000000, 0.0012078500000000 ] - [ 0.0021141700000000, -0.0012751300000000, -0.0003722000000000 ] - [ 0.0062773500000000, 0.0005872600000000, -0.0004754000000000 ] - [ 0.0007310000000000, 0.0012887200000000, -0.0006685300000000 ] - [ 0.0005410100000000, -0.0012816800000000, 0.0034280100000000 ] - [ 0.0007437000000000, -0.0012119600000000, -0.0000855300000000 ] - [ -0.0015378600000000, -0.0013532100000000, 0.0003228400000000 ] - [ -0.0019419300000000, -0.0009563700000000, -0.0002067100000000 ] - [ 0.0014662800000000, -0.0002695900000000, 0.0005024800000000 ] - [ -0.0010041300000000, -0.0041451100000000, -0.0010235400000000 ] - [ -0.0010456500000000, -0.0005253800000000, -0.0040707100000000 ] - [ 0.0009066400000000, 0.0002810100000000, -0.0062691100000000 ] - [ 0.0017957300000000, -0.0009101800000000, -0.0000546400000000 ] - [ -0.0002186800000000, 0.0027361800000000, -0.0002015500000000 ] - [ -0.0017162400000000, 0.0001294000000000, 0.0034258400000000 ] - [ -0.0014510900000000, -0.0003157100000000, -0.0000835400000000 ] - [ 0.0011309300000000, 0.0051035200000000, -0.0033234300000000 ] - [ 0.0019455900000000, -0.0036276100000000, -0.0033951200000000 ] - [ 0.0033737100000000, -0.0006164700000000, -0.0034410200000000 ] - [ -0.0048967400000000, 0.0020464700000000, -0.0032843200000000 ] - [ -0.0014601300000000, 0.0011755300000000, 0.0004710900000000 ] - [ -0.0015939600000000, 0.0012609500000000, -0.0003756300000000 ]- atom: 23 displacement: [ 0.0100000000000000, -0.0000000000296103, 0.0000000000000000 ] forces: - [ 0.0105152100000000, 0.0027175900000000, 0.0030952200000000 ] - [ -0.0018241700000000, -0.0022550400000000, 0.0003420600000000 ] - [ 0.0000769900000000, -0.0015898000000000, -0.0006731300000000 ] - [ -0.0020908500000000, -0.0016258300000000, -0.0002337900000000 ] - [ 0.0014046600000000, 0.0016368900000000, -0.0001990100000000 ] - [ 0.0011670800000000, 0.0031414800000000, -0.0007327000000000 ] - [ 0.0011830700000000, 0.0041196000000000, -0.0008393300000000 ] - [ 0.0015198200000000, 0.0010363000000000, -0.0006347100000000 ] - [ 0.0100066400000000, -0.0062100700000000, -0.0039642300000000 ] - [ 0.0020554000000000, 0.0010285700000000, -0.0011774300000000 ] - [ -0.0015198900000000, 0.0001311500000000, -0.0005994500000000 ] - [ -0.0013860400000000, -0.0008183500000000, -0.0005368700000000 ] - [ 0.0005255700000000, 0.0003268400000000, 0.0001646900000000 ] - [ 0.0000118700000000, 0.0000951900000000, 0.0001629900000000 ] - [ -0.0001250300000000, -0.0000840700000000, 0.0001660000000000 ] - [ -0.0005762600000000, -0.0002888000000000, 0.0001645400000000 ] - [ -0.0001093700000000, -0.0001489000000000, 0.0034503100000000 ] - [ 0.0089223300000000, -0.0001135200000000, 0.0032365900000000 ] - [ -0.0017336100000000, 0.0011609400000000, 0.0034446000000000 ] - [ -0.0005283200000000, -0.0000352100000000, 0.0034326200000000 ] - [ 0.0014596000000000, -0.0005623200000000, 0.0013861000000000 ] - [ 0.0005479900000000, 0.0006259000000000, 0.0008965600000000 ] - [ -0.0397419700000000, 0.0003433100000000, -0.0048662100000000 ] - [ -0.0002560300000000, 0.0000026700000000, -0.0052946300000000 ] - [ -0.0004439000000000, -0.0011046700000000, 0.0019002000000000 ] - [ 0.0011644700000000, -0.0004407200000000, -0.0000441100000000 ] - [ 0.0018230400000000, -0.0007734100000000, -0.0023026900000000 ] - [ 0.0028524500000000, -0.0000826800000000, 0.0066859100000000 ] - [ 0.0018981800000000, 0.0008922400000000, 0.0001558600000000 ] - [ 0.0017501900000000, 0.0010514000000000, -0.0000693100000000 ] - [ 0.0038968200000000, -0.0008969200000000, 0.0005608200000000 ] - [ 0.0014610000000000, -0.0012498200000000, 0.0010860700000000 ] - [ -0.0030066400000000, -0.0009188400000000, 0.0003886300000000 ] - [ -0.0033585100000000, -0.0005377300000000, -0.0010441500000000 ] - [ 0.0017344800000000, -0.0036254700000000, 0.0006561300000000 ] - [ 0.0004106800000000, -0.0022034800000000, -0.0003797700000000 ] - [ 0.0002556300000000, -0.0000791600000000, -0.0052948200000000 ] - [ 0.0002547700000000, 0.0000766900000000, -0.0052938500000000 ] - [ -0.0002610900000000, 0.0011039400000000, 0.0020898500000000 ] - [ 0.0003500500000000, 0.0004340200000000, -0.0054327300000000 ] - [ -0.0010332400000000, 0.0009478500000000, 0.0010389300000000 ] - [ -0.0013659100000000, 0.0000490400000000, 0.0009960900000000 ] - [ 0.0014884900000000, 0.0002132700000000, 0.0002873400000000 ] - [ 0.0028889700000000, -0.0009642700000000, 0.0019728400000000 ] - [ -0.0007132200000000, 0.0011344200000000, 0.0007821500000000 ] - [ -0.0008024400000000, 0.0010837000000000, 0.0010601400000000 ] - [ 0.0005485600000000, 0.0017517100000000, -0.0006271400000000 ] - [ -0.0012975300000000, 0.0015043700000000, 0.0006368100000000 ]- atom: 23 displacement: [ -0.0100000000000000, 0.0000000000296103, 0.0000000000000000 ] forces: - [ -0.0134585600000000, -0.0054457300000000, -0.0043720700000000 ] - [ -0.0005818800000000, -0.0002451200000000, -0.0013243700000000 ] - [ 0.0008950600000000, -0.0017435100000000, -0.0003084200000000 ] - [ 0.0030563600000000, -0.0016992700000000, -0.0007726900000000 ] - [ 0.0009949100000000, 0.0008623100000000, -0.0007836100000000 ] - [ 0.0012281200000000, -0.0006404200000000, -0.0002672900000000 ] - [ -0.0021710700000000, -0.0008398800000000, -0.0001355900000000 ] - [ -0.0024831700000000, 0.0022956600000000, -0.0003439700000000 ] - [ -0.0064511900000000, 0.0050973100000000, 0.0027967200000000 ] - [ 0.0013054100000000, -0.0018675600000000, 0.0001943900000000 ] - [ -0.0018257700000000, 0.0007153300000000, -0.0003811400000000 ] - [ -0.0019683100000000, 0.0016443200000000, -0.0004655400000000 ] - [ -0.0005645800000000, -0.0003117400000000, 0.0001665200000000 ] - [ -0.0000476800000000, -0.0000787800000000, 0.0001661000000000 ] - [ 0.0001613100000000, 0.0000702800000000, 0.0001645300000000 ] - [ 0.0006118000000000, 0.0002747900000000, 0.0001679500000000 ] - [ 0.0000682700000000, 0.0001298800000000, 0.0034520400000000 ] - [ -0.0090024000000000, 0.0000437500000000, 0.0032375900000000 ] - [ 0.0017505300000000, -0.0011755300000000, 0.0034455700000000 ] - [ 0.0005569000000000, 0.0000291700000000, 0.0034346800000000 ] - [ -0.0003386800000000, 0.0030183400000000, 0.0006076700000000 ] - [ 0.0005648400000000, 0.0018411800000000, 0.0010909600000000 ] - [ 0.0402080300000000, 0.0003432200000000, -0.0048559800000000 ] - [ 0.0002582700000000, 0.0000027800000000, -0.0052884700000000 ] - [ -0.0006731400000000, -0.0013650900000000, 0.0000703300000000 ] - [ -0.0022931700000000, -0.0020414600000000, 0.0020387200000000 ] - [ 0.0016240600000000, -0.0013919000000000, 0.0024509600000000 ] - [ 0.0006064400000000, -0.0020702000000000, -0.0065462200000000 ] - [ 0.0017075400000000, 0.0010331400000000, -0.0000222500000000 ] - [ 0.0018484500000000, 0.0008575700000000, 0.0001949000000000 ] - [ -0.0023078500000000, -0.0012848400000000, 0.0014286600000000 ] - [ 0.0001273000000000, -0.0009331100000000, 0.0008987700000000 ] - [ -0.0006109600000000, -0.0010300200000000, -0.0003152500000000 ] - [ -0.0002346100000000, -0.0013777200000000, 0.0011718700000000 ] - [ -0.0019071100000000, -0.0004333600000000, -0.0005438500000000 ] - [ -0.0005571900000000, -0.0018718000000000, 0.0004988100000000 ] - [ -0.0002552300000000, 0.0000771800000000, -0.0052884600000000 ] - [ -0.0002561000000000, -0.0000797400000000, -0.0052872000000000 ] - [ 0.0004114300000000, 0.0029751900000000, -0.0019695600000000 ] - [ -0.0001897200000000, 0.0036585000000000, 0.0055709800000000 ] - [ -0.0016579000000000, -0.0012501000000000, 0.0009509300000000 ] - [ -0.0013141700000000, -0.0003295800000000, 0.0009900900000000 ] - [ 0.0011959500000000, 0.0000687600000000, 0.0016921100000000 ] - [ -0.0001905100000000, 0.0012273700000000, 0.0000286900000000 ] - [ -0.0008844000000000, 0.0010485200000000, 0.0012062600000000 ] - [ -0.0007947100000000, 0.0010981500000000, 0.0009265700000000 ] - [ -0.0039915500000000, 0.0004368100000000, 0.0007425100000000 ] - [ -0.0021693700000000, 0.0006569600000000, -0.0005139500000000 ]- atom: 23 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003992400000000, 0.0004628600000000, 0.0045544400000000 ] - [ 0.0003239600000000, -0.0003687000000000, -0.0020117100000000 ] - [ 0.0013694600000000, -0.0013333500000000, -0.0018948500000000 ] - [ -0.0004109600000000, -0.0017988700000000, 0.0011656100000000 ] - [ 0.0004699800000000, 0.0018526600000000, -0.0018948500000000 ] - [ 0.0017633500000000, 0.0005435300000000, 0.0011656100000000 ] - [ 0.0006004600000000, 0.0001143200000000, 0.0045544400000000 ] - [ -0.0004812900000000, -0.0000962000000000, -0.0020117100000000 ] - [ -0.0002012300000000, -0.0005771800000000, 0.0045544400000000 ] - [ 0.0001573300000000, 0.0004649100000000, -0.0020117100000000 ] - [ -0.0018394500000000, -0.0005193100000000, -0.0018948500000000 ] - [ -0.0013523900000000, 0.0012553400000000, 0.0011656100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000858100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001450100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000314800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003823400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016871100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1147797700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031724000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037758100000000 ] - [ 0.0003882100000000, 0.0024718200000000, 0.0005189500000000 ] - [ 0.0004192200000000, 0.0016193600000000, 0.0012920500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1635642900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043240500000000 ] - [ -0.0006935900000000, -0.0011663900000000, 0.0019774500000000 ] - [ -0.0012506400000000, -0.0016414200000000, -0.0002289700000000 ] - [ -0.0024999400000000, -0.0016822500000000, 0.0066944900000000 ] - [ 0.0038431000000000, -0.0002772700000000, 0.0054975800000000 ] - [ 0.0020729100000000, 0.0011009200000000, -0.0004581300000000 ] - [ 0.0020156000000000, 0.0005665500000000, 0.0009379200000000 ] - [ 0.0019465500000000, -0.0015721100000000, 0.0005189500000000 ] - [ 0.0011928000000000, -0.0011727400000000, 0.0012920500000000 ] - [ -0.0002069000000000, 0.0030061400000000, 0.0066944900000000 ] - [ -0.0021616700000000, -0.0031895900000000, 0.0054975800000000 ] - [ -0.0000830300000000, -0.0023456500000000, -0.0004581300000000 ] - [ -0.0005171500000000, -0.0020288400000000, 0.0009379200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051506900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051551700000000 ] - [ 0.0027068400000000, -0.0013238900000000, 0.0066944900000000 ] - [ -0.0016814300000000, 0.0034668600000000, 0.0054975800000000 ] - [ -0.0023347700000000, -0.0008997100000000, 0.0005189500000000 ] - [ -0.0016120200000000, -0.0004466200000000, 0.0012920500000000 ] - [ 0.0013569200000000, -0.0000174700000000, 0.0019774500000000 ] - [ 0.0020468300000000, -0.0002623700000000, -0.0002289700000000 ] - [ -0.0006633300000000, 0.0011838600000000, 0.0019774500000000 ] - [ -0.0007961900000000, 0.0019037900000000, -0.0002289700000000 ] - [ -0.0019898800000000, 0.0012447300000000, -0.0004581300000000 ] - [ -0.0014984500000000, 0.0014622800000000, 0.0009379200000000 ]- atom: 23 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0021116500000000, -0.0030123100000000, -0.0055652100000000 ] - [ -0.0026960700000000, -0.0021083200000000, 0.0010003300000000 ] - [ -0.0004086700000000, -0.0019796000000000, 0.0008918400000000 ] - [ 0.0013606400000000, -0.0015205000000000, -0.0021286600000000 ] - [ 0.0019187200000000, 0.0006358800000000, 0.0008918400000000 ] - [ 0.0006364700000000, 0.0019386000000000, -0.0021286600000000 ] - [ -0.0015529200000000, 0.0033349000000000, -0.0055652100000000 ] - [ -0.0004778200000000, 0.0033890200000000, 0.0010003300000000 ] - [ 0.0036645700000000, -0.0003225800000000, -0.0055652100000000 ] - [ 0.0031738900000000, -0.0012807000000000, 0.0010003300000000 ] - [ -0.0015100500000000, 0.0013437200000000, 0.0008918400000000 ] - [ -0.0019971100000000, -0.0004181000000000, -0.0021286600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002468300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001854600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003005400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000555400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050996600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1024573900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036736800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030900900000000 ] - [ 0.0007161000000000, -0.0000086400000000, 0.0014671900000000 ] - [ 0.0006852200000000, 0.0008565600000000, 0.0006990400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1473930200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0062280300000000 ] - [ -0.0004019400000000, -0.0012984200000000, 0.0000285600000000 ] - [ 0.0001454100000000, -0.0008302300000000, 0.0022063800000000 ] - [ 0.0060309300000000, -0.0004645600000000, -0.0066365900000000 ] - [ -0.0002742900000000, -0.0018455300000000, -0.0052178000000000 ] - [ 0.0015284000000000, 0.0008205900000000, 0.0005890300000000 ] - [ 0.0015880500000000, 0.0013419400000000, -0.0007996600000000 ] - [ -0.0003655400000000, -0.0006158400000000, 0.0014671900000000 ] - [ 0.0003991900000000, -0.0010216900000000, 0.0006990400000000 ] - [ -0.0034177800000000, -0.0049906600000000, -0.0066365900000000 ] - [ -0.0014611400000000, 0.0011603100000000, -0.0052178000000000 ] - [ -0.0000535500000000, -0.0017339300000000, 0.0005890300000000 ] - [ 0.0003681300000000, -0.0020462600000000, -0.0007996600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0054233600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0054282500000000 ] - [ -0.0026131500000000, 0.0054552100000000, -0.0066365900000000 ] - [ 0.0017354200000000, 0.0006852300000000, -0.0052178000000000 ] - [ -0.0003505600000000, 0.0006244800000000, 0.0014671900000000 ] - [ -0.0010844100000000, 0.0001651400000000, 0.0006990400000000 ] - [ 0.0013254400000000, 0.0003011200000000, 0.0000285600000000 ] - [ 0.0006463000000000, 0.0005410400000000, 0.0022063800000000 ] - [ -0.0009234900000000, 0.0009973100000000, 0.0000285600000000 ] - [ -0.0007917000000000, 0.0002891900000000, 0.0022063800000000 ] - [ -0.0014748500000000, 0.0009133400000000, 0.0005890300000000 ] - [ -0.0019561800000000, 0.0007043200000000, -0.0007996600000000 ]- atom: 27 displacement: [ 0.0100000000000000, -0.0000000000296103, 0.0000000000000000 ] forces: - [ -0.0043137700000000, -0.0031737300000000, 0.0009005500000000 ] - [ -0.0028357300000000, -0.0016156500000000, -0.0002048400000000 ] - [ 0.0062183300000000, -0.0026302200000000, -0.0058856600000000 ] - [ 0.0002741900000000, -0.0014016500000000, -0.0011906800000000 ] - [ 0.0006612300000000, 0.0040685800000000, -0.0015465800000000 ] - [ 0.0006982800000000, 0.0016352400000000, -0.0004161700000000 ] - [ 0.0119228300000000, -0.0082771600000000, -0.0086476200000000 ] - [ 0.0001546900000000, 0.0023897200000000, -0.0001946800000000 ] - [ 0.0055450800000000, 0.0022783000000000, -0.0018697400000000 ] - [ 0.0030193600000000, -0.0010455300000000, 0.0001719000000000 ] - [ -0.0027984600000000, -0.0015791800000000, -0.0010016200000000 ] - [ -0.0011419700000000, -0.0003814200000000, -0.0006059800000000 ] - [ 0.0004487800000000, 0.0000574800000000, 0.0003741100000000 ] - [ -0.0000013500000000, 0.0001086900000000, 0.0001885800000000 ] - [ -0.0002867000000000, -0.0000427600000000, 0.0000872400000000 ] - [ -0.0000210400000000, 0.0001203700000000, 0.0001725100000000 ] - [ 0.0660297900000000, 0.0215966300000000, 0.0274952500000000 ] - [ 0.0010952500000000, 0.0004968600000000, 0.0048943200000000 ] - [ -0.0014763800000000, -0.0001778500000000, 0.0031212300000000 ] - [ -0.0013069000000000, -0.0003932800000000, 0.0033661300000000 ] - [ 0.0014730500000000, 0.0002394000000000, 0.0012108000000000 ] - [ 0.0007031300000000, 0.0010394900000000, 0.0006134300000000 ] - [ 0.0001041100000000, 0.0006908800000000, -0.0095490500000000 ] - [ 0.0011175000000000, 0.0011177700000000, -0.0032404700000000 ] - [ 0.0019054900000000, -0.0034563600000000, 0.0012816400000000 ] - [ -0.0002142200000000, -0.0012777800000000, 0.0011381100000000 ] - [ -0.1138414000000000, -0.0117289000000000, -0.0111335700000000 ] - [ 0.0011834600000000, -0.0011515500000000, 0.0000701300000000 ] - [ 0.0018723900000000, 0.0010327400000000, 0.0001282700000000 ] - [ 0.0019920100000000, 0.0013889600000000, 0.0000479800000000 ] - [ 0.0061609900000000, -0.0036374500000000, 0.0044380400000000 ] - [ 0.0009879100000000, -0.0013124200000000, 0.0002365600000000 ] - [ 0.0022008700000000, 0.0055015100000000, 0.0015044500000000 ] - [ -0.0017102000000000, -0.0002657400000000, -0.0000266400000000 ] - [ 0.0005262600000000, -0.0022313200000000, -0.0003608900000000 ] - [ 0.0010273100000000, -0.0015098000000000, -0.0004849600000000 ] - [ 0.0022840700000000, 0.0013447900000000, -0.0050255600000000 ] - [ 0.0004375800000000, 0.0001882800000000, -0.0055150700000000 ] - [ 0.0117088200000000, 0.0000369700000000, 0.0001743800000000 ] - [ 0.0004511700000000, 0.0015103800000000, -0.0000783200000000 ] - [ -0.0008824300000000, -0.0002127000000000, 0.0007876100000000 ] - [ -0.0015076800000000, -0.0001034400000000, 0.0009276000000000 ] - [ 0.0014407500000000, -0.0045319300000000, -0.0009155400000000 ] - [ 0.0012570000000000, -0.0000347900000000, 0.0012407900000000 ] - [ -0.0006169000000000, -0.0008254900000000, 0.0017675200000000 ] - [ -0.0008474800000000, 0.0008320500000000, -0.0003525000000000 ] - [ -0.0005447800000000, 0.0029014500000000, 0.0032674200000000 ] - [ -0.0005542600000000, 0.0024215700000000, -0.0013603900000000 ]- atom: 27 displacement: [ -0.0100000000000000, 0.0000000000296103, 0.0000000000000000 ] forces: - [ 0.0019048500000000, 0.0006962300000000, -0.0019035400000000 ] - [ 0.0004287600000000, -0.0008775400000000, -0.0007793000000000 ] - [ -0.0047362000000000, -0.0008042200000000, 0.0045882200000000 ] - [ 0.0006905000000000, -0.0019198400000000, 0.0002018300000000 ] - [ 0.0017239100000000, -0.0015996600000000, 0.0005588400000000 ] - [ 0.0016999500000000, 0.0008564100000000, -0.0005681600000000 ] - [ -0.0129750700000000, 0.0118617900000000, 0.0077978500000000 ] - [ -0.0011121400000000, 0.0009322800000000, -0.0007917100000000 ] - [ -0.0021450600000000, -0.0030853700000000, 0.0008332000000000 ] - [ 0.0003375100000000, 0.0002160600000000, -0.0011573800000000 ] - [ -0.0005498000000000, 0.0024062100000000, 0.0000174600000000 ] - [ -0.0022145500000000, 0.0012096600000000, -0.0003796000000000 ] - [ -0.0004805800000000, -0.0000400200000000, -0.0000449000000000 ] - [ -0.0000351000000000, -0.0000909600000000, 0.0001451300000000 ] - [ 0.0003260100000000, 0.0000271200000000, 0.0002411100000000 ] - [ 0.0000570300000000, -0.0001354800000000, 0.0001572600000000 ] - [ -0.0688096700000000, -0.0228395700000000, -0.0221667700000000 ] - [ -0.0011132200000000, -0.0004833300000000, 0.0019956800000000 ] - [ 0.0014991200000000, 0.0001602400000000, 0.0037261100000000 ] - [ 0.0013430900000000, 0.0003762500000000, 0.0035081100000000 ] - [ -0.0003464900000000, 0.0022257300000000, 0.0007983200000000 ] - [ 0.0004142400000000, 0.0014332600000000, 0.0013722800000000 ] - [ -0.0000885000000000, -0.0006861100000000, -0.0010279300000000 ] - [ -0.0011224200000000, -0.0011321100000000, -0.0073665200000000 ] - [ -0.0029997700000000, 0.0009621300000000, 0.0007124300000000 ] - [ -0.0008950300000000, -0.0011912500000000, 0.0008519100000000 ] - [ 0.1197761600000000, 0.0107312300000000, 0.0129540800000000 ] - [ 0.0022811900000000, -0.0010112100000000, 0.0000554900000000 ] - [ 0.0017314000000000, 0.0008924800000000, 0.0000000700000000 ] - [ 0.0016059600000000, 0.0005313100000000, 0.0000806500000000 ] - [ -0.0045071400000000, 0.0014085700000000, -0.0023904200000000 ] - [ 0.0006040000000000, -0.0008831300000000, 0.0017395900000000 ] - [ -0.0058331400000000, -0.0075006100000000, -0.0013858600000000 ] - [ -0.0018890800000000, -0.0016534500000000, 0.0001542300000000 ] - [ -0.0006695800000000, -0.0018419900000000, 0.0004888400000000 ] - [ -0.0011622500000000, -0.0025513800000000, 0.0005998100000000 ] - [ -0.0022618300000000, -0.0013176600000000, -0.0055496700000000 ] - [ -0.0004398000000000, -0.0001882800000000, -0.0050662800000000 ] - [ -0.0118127600000000, 0.0040980800000000, -0.0000509800000000 ] - [ -0.0003061400000000, 0.0025640600000000, 0.0002011800000000 ] - [ -0.0017970800000000, -0.0000747800000000, 0.0012008500000000 ] - [ -0.0011802300000000, -0.0001769900000000, 0.0010580000000000 ] - [ 0.0012223700000000, 0.0048016000000000, 0.0029080600000000 ] - [ 0.0014196000000000, 0.0003133500000000, 0.0007364200000000 ] - [ -0.0009749000000000, 0.0030144800000000, 0.0002324400000000 ] - [ -0.0007511900000000, 0.0013514100000000, 0.0023347500000000 ] - [ -0.0029239000000000, -0.0007288200000000, -0.0031089900000000 ] - [ -0.0029330100000000, -0.0002562000000000, 0.0014877800000000 ]- atom: 27 displacement: [ -0.0049999999773679, 0.0086602540509110, 0.0000000000000000 ] forces: - [ -0.0007543500000000, 0.0007281300000000, -0.0007982500000000 ] - [ -0.0007287900000000, -0.0013446700000000, -0.0007941700000000 ] - [ -0.0044315600000000, 0.0009961000000000, 0.0041338700000000 ] - [ 0.0006614300000000, -0.0013279100000000, -0.0004645300000000 ] - [ 0.0023332000000000, -0.0015637100000000, 0.0001911300000000 ] - [ 0.0015970700000000, 0.0009344400000000, -0.0005712900000000 ] - [ -0.0144938900000000, 0.0165182300000000, 0.0119760600000000 ] - [ -0.0004707300000000, 0.0019706800000000, -0.0003738200000000 ] - [ 0.0017456800000000, 0.0099949700000000, -0.0057332900000000 ] - [ 0.0007569500000000, -0.0000854100000000, -0.0013473900000000 ] - [ -0.0030444100000000, -0.0010796300000000, -0.0008216600000000 ] - [ -0.0022852700000000, 0.0004967700000000, -0.0003685300000000 ] - [ -0.0004210300000000, 0.0003744400000000, -0.0000351700000000 ] - [ 0.0000115800000000, -0.0000610300000000, 0.0001283100000000 ] - [ 0.0004298900000000, -0.0003141600000000, 0.0002231800000000 ] - [ 0.0001170700000000, -0.0001912700000000, 0.0001240300000000 ] - [ -0.0136541600000000, 0.0057266400000000, 0.0008461400000000 ] - [ -0.0003328500000000, -0.0004515700000000, 0.0026664000000000 ] - [ 0.0003915200000000, -0.0005552600000000, 0.0034878100000000 ] - [ -0.0001725000000000, -0.0001579100000000, 0.0029565300000000 ] - [ -0.0026116400000000, 0.0049014200000000, 0.0006226400000000 ] - [ 0.0001986200000000, 0.0017568300000000, 0.0013486000000000 ] - [ 0.0002188600000000, -0.0012571300000000, -0.0036964400000000 ] - [ 0.0003209200000000, -0.0016268000000000, -0.0056263600000000 ] - [ -0.0018031800000000, 0.0000017900000000, 0.0009350000000000 ] - [ -0.0007355400000000, -0.0011238300000000, 0.0010775300000000 ] - [ 0.0504640900000000, -0.0527013600000000, -0.0106438400000000 ] - [ 0.0019408100000000, -0.0011859900000000, 0.0000734400000000 ] - [ 0.0022918800000000, 0.0018185100000000, -0.0002759900000000 ] - [ 0.0018350100000000, 0.0010828400000000, 0.0001503600000000 ] - [ -0.0027340800000000, -0.0006401500000000, -0.0006916100000000 ] - [ 0.0005914000000000, -0.0011145100000000, 0.0014546800000000 ] - [ 0.0029305200000000, 0.0011020200000000, 0.0006481200000000 ] - [ -0.0018025900000000, -0.0012580400000000, 0.0002029100000000 ] - [ -0.0003063500000000, -0.0019472500000000, 0.0003711800000000 ] - [ -0.0006409900000000, -0.0022789600000000, 0.0004739200000000 ] - [ -0.0005629500000000, -0.0002114700000000, -0.0055605000000000 ] - [ 0.0001456700000000, 0.0000276400000000, -0.0054980300000000 ] - [ -0.0086999900000000, 0.0016294700000000, 0.0002103200000000 ] - [ -0.0000082700000000, 0.0020846500000000, 0.0003064000000000 ] - [ -0.0003578300000000, 0.0012597700000000, 0.0007332400000000 ] - [ -0.0011435900000000, -0.0000677400000000, 0.0011372600000000 ] - [ -0.0020771100000000, 0.0089658100000000, 0.0054334700000000 ] - [ 0.0010319800000000, 0.0002544400000000, -0.0000624700000000 ] - [ -0.0031971500000000, 0.0063551100000000, -0.0013263900000000 ] - [ -0.0006162800000000, 0.0015961900000000, 0.0032847100000000 ] - [ -0.0011607500000000, 0.0008702800000000, -0.0004004300000000 ] - [ -0.0007663200000000, 0.0010986000000000, -0.0001070700000000 ]- atom: 27 displacement: [ 0.0049999999773679, -0.0086602540509110, 0.0000000000000000 ] forces: - [ -0.0016396800000000, -0.0032109200000000, -0.0001902100000000 ] - [ -0.0016864100000000, -0.0011520400000000, -0.0001969000000000 ] - [ 0.0056417000000000, -0.0043104100000000, -0.0052399600000000 ] - [ 0.0002945200000000, -0.0019854700000000, -0.0005227700000000 ] - [ 0.0000717600000000, 0.0040617800000000, -0.0011785100000000 ] - [ 0.0008063400000000, 0.0015622200000000, -0.0004175900000000 ] - [ 0.0130360700000000, -0.0125976000000000, -0.0123833500000000 ] - [ -0.0004943400000000, 0.0013665500000000, -0.0006216300000000 ] - [ 0.0016305900000000, -0.0113554600000000, 0.0050842900000000 ] - [ 0.0026103400000000, -0.0007560600000000, 0.0003561500000000 ] - [ -0.0003227700000000, 0.0018978700000000, -0.0001743500000000 ] - [ -0.0010722600000000, 0.0003190700000000, -0.0006222900000000 ] - [ 0.0003824900000000, -0.0003562600000000, 0.0003610200000000 ] - [ -0.0000484700000000, 0.0000774600000000, 0.0002067700000000 ] - [ -0.0003984800000000, 0.0002850100000000, 0.0000934900000000 ] - [ -0.0000823400000000, 0.0001720600000000, 0.0002093800000000 ] - [ 0.0137757900000000, -0.0056834000000000, 0.0060960100000000 ] - [ 0.0003190500000000, 0.0004669300000000, 0.0042052700000000 ] - [ -0.0003807300000000, 0.0005398200000000, 0.0033829700000000 ] - [ 0.0002156700000000, 0.0001420000000000, 0.0039115300000000 ] - [ 0.0037328600000000, -0.0024086400000000, 0.0013625900000000 ] - [ 0.0009264000000000, 0.0007217500000000, 0.0006284700000000 ] - [ -0.0002185600000000, 0.0012555700000000, -0.0069061200000000 ] - [ -0.0002785700000000, 0.0016332300000000, -0.0049260100000000 ] - [ 0.0006722400000000, -0.0024799200000000, 0.0010549600000000 ] - [ -0.0003926500000000, -0.0013564400000000, 0.0009051500000000 ] - [ -0.0468980600000000, 0.0503996000000000, 0.0099385400000000 ] - [ 0.0015115800000000, -0.0009858600000000, 0.0000564900000000 ] - [ 0.0013029200000000, 0.0000807400000000, 0.0004053900000000 ] - [ 0.0017601500000000, 0.0008221900000000, -0.0000217900000000 ] - [ 0.0043329100000000, -0.0015569700000000, 0.0026847000000000 ] - [ 0.0010081400000000, -0.0010927700000000, 0.0005307600000000 ] - [ -0.0065063000000000, -0.0029662400000000, -0.0004975700000000 ] - [ -0.0017984000000000, -0.0006419400000000, -0.0000672100000000 ] - [ 0.0001524800000000, -0.0021256000000000, -0.0002473600000000 ] - [ 0.0004866500000000, -0.0017882100000000, -0.0003556400000000 ] - [ 0.0005690000000000, 0.0002235500000000, -0.0050150900000000 ] - [ -0.0001515200000000, -0.0000290000000000, -0.0050700300000000 ] - [ 0.0087726800000000, 0.0024384200000000, -0.0000744500000000 ] - [ 0.0001685100000000, 0.0019775900000000, -0.0001772000000000 ] - [ -0.0023348400000000, -0.0015171100000000, 0.0012496900000000 ] - [ -0.0015544700000000, -0.0002037100000000, 0.0008517200000000 ] - [ 0.0048215600000000, -0.0088234900000000, -0.0035316800000000 ] - [ 0.0016727700000000, 0.0000229700000000, 0.0020594400000000 ] - [ 0.0015679000000000, -0.0040777600000000, 0.0032871600000000 ] - [ -0.0009778400000000, 0.0006170600000000, -0.0012644000000000 ] - [ -0.0022881600000000, 0.0013127800000000, 0.0005334900000000 ] - [ -0.0027182200000000, 0.0010650400000000, 0.0002466600000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0007241000000000, -0.0008761300000000, 0.0000639900000000 ] - [ -0.0032005100000000, -0.0017985100000000, -0.0012907800000000 ] - [ -0.0036047100000000, 0.0002307400000000, 0.0055355500000000 ] - [ 0.0003910600000000, -0.0018339900000000, -0.0011063400000000 ] - [ 0.0005447200000000, 0.0004631400000000, 0.0008267700000000 ] - [ 0.0016563900000000, 0.0015836300000000, -0.0012679300000000 ] - [ -0.0078827000000000, 0.0110787300000000, 0.0104701700000000 ] - [ -0.0003849200000000, 0.0028183000000000, -0.0015759300000000 ] - [ 0.0004126300000000, -0.0073728900000000, 0.0072986100000000 ] - [ 0.0024177500000000, -0.0010799200000000, -0.0017704000000000 ] - [ -0.0011446700000000, 0.0000748200000000, 0.0002349500000000 ] - [ -0.0019069900000000, 0.0004332100000000, -0.0010966200000000 ] - [ -0.0001085400000000, 0.0003253500000000, 0.0003300100000000 ] - [ 0.0000564900000000, 0.0000147200000000, 0.0000128900000000 ] - [ 0.0004200900000000, 0.0003480200000000, 0.0004808200000000 ] - [ -0.0000212900000000, -0.0000603200000000, 0.0000796600000000 ] - [ 0.0239713000000000, 0.0108528100000000, 0.0245768500000000 ] - [ -0.0013417400000000, -0.0005143400000000, -0.0000636000000000 ] - [ -0.0000926600000000, 0.0001449100000000, 0.0037109800000000 ] - [ 0.0015898300000000, -0.0001119500000000, 0.0032948700000000 ] - [ -0.0000893600000000, 0.0007299800000000, -0.0001411500000000 ] - [ 0.0005659900000000, 0.0014374000000000, 0.0014293100000000 ] - [ -0.0024027600000000, -0.0009772900000000, 0.0014071600000000 ] - [ 0.0065752700000000, 0.0025232800000000, 0.0000139400000000 ] - [ -0.0015588100000000, -0.0004028600000000, 0.0005814100000000 ] - [ -0.0006457400000000, -0.0012320900000000, 0.0014342200000000 ] - [ -0.0100330700000000, -0.0197878300000000, -0.0598210500000000 ] - [ 0.0017425100000000, -0.0010677500000000, 0.0006084200000000 ] - [ 0.0013845900000000, 0.0005712600000000, 0.0002949600000000 ] - [ 0.0014945700000000, 0.0006500500000000, 0.0001715200000000 ] - [ 0.0030729600000000, -0.0017198400000000, 0.0011220100000000 ] - [ 0.0010649400000000, -0.0010500400000000, 0.0012561900000000 ] - [ -0.0016617300000000, -0.0011768800000000, -0.0015373000000000 ] - [ -0.0015574200000000, -0.0009419000000000, 0.0017572600000000 ] - [ -0.0000050200000000, -0.0019796400000000, 0.0001663700000000 ] - [ -0.0003513800000000, -0.0022746700000000, 0.0002922800000000 ] - [ 0.0006878200000000, 0.0002952800000000, -0.0058155500000000 ] - [ -0.0005722400000000, -0.0001776700000000, -0.0044308600000000 ] - [ -0.0019366000000000, 0.0025424000000000, -0.0015450700000000 ] - [ 0.0000256300000000, 0.0019129200000000, 0.0017538400000000 ] - [ -0.0006383700000000, 0.0005296600000000, 0.0007397000000000 ] - [ -0.0013295500000000, -0.0000155000000000, 0.0012641800000000 ] - [ -0.0003577600000000, 0.0043686800000000, 0.0015267400000000 ] - [ 0.0015342900000000, 0.0000773300000000, 0.0017218400000000 ] - [ -0.0002000400000000, -0.0007348000000000, 0.0005464200000000 ] - [ -0.0006505400000000, 0.0012762000000000, 0.0020668300000000 ] - [ -0.0003055900000000, 0.0021131600000000, 0.0022126000000000 ] - [ -0.0049000500000000, -0.0002091800000000, 0.0021792900000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0016840800000000, -0.0016261100000000, -0.0010460900000000 ] - [ 0.0008070900000000, -0.0006951800000000, 0.0002985700000000 ] - [ 0.0046711400000000, -0.0035900400000000, -0.0065090200000000 ] - [ 0.0005777200000000, -0.0015036200000000, 0.0001227000000000 ] - [ 0.0018623100000000, 0.0020403000000000, -0.0018152500000000 ] - [ 0.0007500300000000, 0.0009138900000000, 0.0002784700000000 ] - [ 0.0067527700000000, -0.0074856100000000, -0.0113492300000000 ] - [ -0.0005821900000000, 0.0005050700000000, 0.0005890600000000 ] - [ 0.0029563200000000, 0.0063087600000000, -0.0082092000000000 ] - [ 0.0009373300000000, 0.0002455000000000, 0.0007837500000000 ] - [ -0.0022177700000000, 0.0007621400000000, -0.0012245800000000 ] - [ -0.0014567900000000, 0.0004127000000000, 0.0001134500000000 ] - [ 0.0000689500000000, -0.0003065300000000, 0.0000023700000000 ] - [ -0.0000934200000000, 0.0000007900000000, 0.0003214000000000 ] - [ -0.0003857200000000, -0.0003659200000000, -0.0001520600000000 ] - [ 0.0000569100000000, 0.0000453500000000, 0.0002506800000000 ] - [ -0.0244325400000000, -0.0110441900000000, -0.0175908000000000 ] - [ 0.0012977300000000, 0.0005209400000000, 0.0069313300000000 ] - [ 0.0001317000000000, -0.0001511200000000, 0.0031452700000000 ] - [ -0.0015703600000000, 0.0001129000000000, 0.0035677500000000 ] - [ 0.0011719900000000, 0.0017182700000000, 0.0021280800000000 ] - [ 0.0005228400000000, 0.0010136100000000, 0.0005577300000000 ] - [ 0.0023541400000000, 0.0009601500000000, -0.0119237400000000 ] - [ -0.0066536200000000, -0.0025503100000000, -0.0107000600000000 ] - [ 0.0004646200000000, -0.0020434700000000, 0.0014046700000000 ] - [ -0.0004549700000000, -0.0012305200000000, 0.0005542000000000 ] - [ 0.0140386800000000, 0.0178687700000000, 0.0596485600000000 ] - [ 0.0017294100000000, -0.0010938300000000, -0.0004756400000000 ] - [ 0.0022128600000000, 0.0013493200000000, -0.0001609500000000 ] - [ 0.0021117100000000, 0.0012773100000000, -0.0000365300000000 ] - [ -0.0014613500000000, -0.0004538700000000, 0.0008767200000000 ] - [ 0.0005213400000000, -0.0011055700000000, 0.0007306000000000 ] - [ -0.0019458600000000, -0.0007553200000000, 0.0016809300000000 ] - [ -0.0020404900000000, -0.0009873100000000, -0.0016154000000000 ] - [ -0.0001400700000000, -0.0020991500000000, -0.0000425800000000 ] - [ 0.0002050900000000, -0.0018077900000000, -0.0001621700000000 ] - [ -0.0006844700000000, -0.0002946900000000, -0.0047702700000000 ] - [ 0.0005756800000000, 0.0001768000000000, -0.0061688800000000 ] - [ 0.0020961800000000, 0.0015362300000000, 0.0016729900000000 ] - [ 0.0001127500000000, 0.0021736900000000, -0.0016186900000000 ] - [ -0.0020078100000000, -0.0008227700000000, 0.0012496000000000 ] - [ -0.0013230500000000, -0.0002787500000000, 0.0007221800000000 ] - [ 0.0030273000000000, -0.0041039800000000, 0.0004650900000000 ] - [ 0.0011330400000000, 0.0002078800000000, 0.0002575700000000 ] - [ -0.0013896900000000, 0.0029000200000000, 0.0014387400000000 ] - [ -0.0009413900000000, 0.0008970000000000, -0.0000931400000000 ] - [ -0.0031568500000000, 0.0000572100000000, -0.0020481700000000 ] - [ 0.0014748300000000, 0.0023910500000000, -0.0020800600000000 ]