# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b3e1c32f-88af-4884-b5ce-a880e6716c6a/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 KRb2ScF6 / P2_1/c (14) / materials id 6500](https://mdr.nims.go.jp/datasets/47fe5c5a-49b9-436c-9a11-d207bccb4856) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.350915470000000, 0.000000000000000, 0.001116410000000 ] # a - [ 0.000000000000000, 6.455202700000000, 0.000000000000000 ] # b - [ -6.327377820000000, 0.000000000000000, 9.017478300000001 ] # c points: - symbol: F # 1 coordinates: [ 0.135489610000000, 0.246621760000000, 0.457038930000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.864510390000000, 0.746621760000000, 0.042961070000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.864510390000000, 0.753378240000000, 0.542961070000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.135489610000000, 0.253378240000000, 0.957038930000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.779066290000000, 0.317459530000000, 0.533536450000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.220933710000000, 0.817459530000000, 0.966463550000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.220933710000000, 0.682540470000000, 0.466463550000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.779066290000000, 0.182540470000000, 0.033536450000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.289052350000000, 0.025550050000000, 0.217444800000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.710947650000000, 0.525550050000000, 0.282555200000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.710947650000000, 0.974449950000000, 0.782555200000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.289052350000000, 0.474449950000000, 0.717444800000000 ] mass: 18.998403 - symbol: K # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: Sc # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: Sc # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Rb # 17 coordinates: [ 0.758487520000000, 0.537286030000000, 0.749698740000000 ] mass: 85.467800 - symbol: Rb # 18 coordinates: [ 0.241512480000000, 0.037286030000000, 0.750301260000000 ] mass: 85.467800 - symbol: Rb # 19 coordinates: [ 0.241512480000000, 0.462713970000000, 0.250301260000000 ] mass: 85.467800 - symbol: Rb # 20 coordinates: [ 0.758487520000000, 0.962713970000000, 0.249698740000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.157438195116599, 0.000000000000000, 0.110471121821452 ] # a* - [ 0.000000000000000, 0.154913803094053, 0.000000000000000 ] # b* - [ -0.000019491654935, 0.000000000000000, 0.110882070981517 ] # c*unit_cell: lattice: - [ 6.350915470000000, 0.000000000000000, 0.001116410000000 ] # a - [ 0.000000000000000, 6.455202700000000, 0.000000000000000 ] # b - [ -6.327377820000000, 0.000000000000000, 9.017478300000001 ] # c points: - symbol: F # 1 coordinates: [ 0.135489610000000, 0.246621760000000, 0.457038930000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.864510390000000, 0.746621760000000, 0.042961070000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.864510390000000, 0.753378240000000, 0.542961070000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.135489610000000, 0.253378240000000, 0.957038930000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.779066290000000, 0.317459530000000, 0.533536450000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.220933710000000, 0.817459530000000, 0.966463550000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.220933710000000, 0.682540470000000, 0.466463550000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.779066290000000, 0.182540470000000, 0.033536450000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.289052350000000, 0.025550050000000, 0.217444800000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.710947650000000, 0.525550050000000, 0.282555200000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.710947650000000, 0.974449950000000, 0.782555200000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.289052350000000, 0.474449950000000, 0.717444800000000 ] mass: 18.998403 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 14 - symbol: Sc # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 15 - symbol: Sc # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 16 - symbol: Rb # 17 coordinates: [ 0.758487520000000, 0.537286030000000, 0.749698740000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.241512480000000, 0.037286030000000, 0.750301260000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 19 coordinates: [ 0.241512480000000, 0.462713970000000, 0.250301260000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.758487520000000, 0.962713970000000, 0.249698740000000 ] mass: 85.467800 reduced_to: 20supercell: lattice: - [ 12.701830940000001, 0.000000000000000, 0.002232820000000 ] # a - [ 0.000000000000000, 12.910405400000000, 0.000000000000000 ] # b - [ -6.327377820000000, 0.000000000000000, 9.017478300000001 ] # c points: - symbol: F # 1 coordinates: [ 0.067744805000000, 0.123310880000000, 0.457038930000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.567744805000000, 0.123310880000000, 0.457038930000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.067744805000000, 0.623310880000000, 0.457038930000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.567744805000000, 0.623310880000000, 0.457038930000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.432255195000000, 0.373310880000000, 0.042961070000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.932255195000000, 0.373310880000000, 0.042961070000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.432255195000000, 0.873310880000000, 0.042961070000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.932255195000000, 0.873310880000000, 0.042961070000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.432255195000000, 0.376689120000000, 0.542961070000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.932255195000000, 0.376689120000000, 0.542961070000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.432255195000000, 0.876689120000000, 0.542961070000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.932255195000000, 0.876689120000000, 0.542961070000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.067744805000000, 0.126689120000000, 0.957038930000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.567744805000000, 0.126689120000000, 0.957038930000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.067744805000000, 0.626689120000000, 0.957038930000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.567744805000000, 0.626689120000000, 0.957038930000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.389533145000000, 0.158729765000000, 0.533536450000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.889533145000000, 0.158729765000000, 0.533536450000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.389533145000000, 0.658729765000000, 0.533536450000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.889533145000000, 0.658729765000000, 0.533536450000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.110466855000000, 0.408729765000000, 0.966463550000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.610466855000000, 0.408729765000000, 0.966463550000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.110466855000000, 0.908729765000000, 0.966463550000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.610466855000000, 0.908729765000000, 0.966463550000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.110466855000000, 0.341270235000000, 0.466463550000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.610466855000000, 0.341270235000000, 0.466463550000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.110466855000000, 0.841270235000000, 0.466463550000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.610466855000000, 0.841270235000000, 0.466463550000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.389533145000000, 0.091270235000000, 0.033536450000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.889533145000000, 0.091270235000000, 0.033536450000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.389533145000000, 0.591270235000000, 0.033536450000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.889533145000000, 0.591270235000000, 0.033536450000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.144526175000000, 0.012775025000000, 0.217444800000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.644526175000000, 0.012775025000000, 0.217444800000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.144526175000000, 0.512775025000000, 0.217444800000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.644526175000000, 0.512775025000000, 0.217444800000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.355473825000000, 0.262775025000000, 0.282555200000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.855473825000000, 0.262775025000000, 0.282555200000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.355473825000000, 0.762775025000000, 0.282555200000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.855473825000000, 0.762775025000000, 0.282555200000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.355473825000000, 0.487224975000000, 0.782555200000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.855473825000000, 0.487224975000000, 0.782555200000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.355473825000000, 0.987224975000000, 0.782555200000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.855473825000000, 0.987224975000000, 0.782555200000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.144526175000000, 0.237224975000000, 0.717444800000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.644526175000000, 0.237224975000000, 0.717444800000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.144526175000000, 0.737224975000000, 0.717444800000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.644526175000000, 0.737224975000000, 0.717444800000000 ] mass: 18.998403 reduced_to: 45 - symbol: K # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 53 - symbol: Sc # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 57 - symbol: Sc # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 57 - symbol: Sc # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 57 - symbol: Sc # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 57 - symbol: Sc # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 61 - symbol: Sc # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 61 - symbol: Sc # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 61 - symbol: Sc # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 61 - symbol: Rb # 65 coordinates: [ 0.379243760000000, 0.268643015000000, 0.749698740000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 66 coordinates: [ 0.879243760000000, 0.268643015000000, 0.749698740000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 67 coordinates: [ 0.379243760000000, 0.768643015000000, 0.749698740000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 68 coordinates: [ 0.879243760000000, 0.768643015000000, 0.749698740000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 69 coordinates: [ 0.120756240000000, 0.018643015000000, 0.750301260000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 70 coordinates: [ 0.620756240000000, 0.018643015000000, 0.750301260000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 71 coordinates: [ 0.120756240000000, 0.518643015000000, 0.750301260000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 72 coordinates: [ 0.620756240000000, 0.518643015000000, 0.750301260000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 73 coordinates: [ 0.120756240000000, 0.231356985000000, 0.250301260000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 74 coordinates: [ 0.620756240000000, 0.231356985000000, 0.250301260000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 75 coordinates: [ 0.120756240000000, 0.731356985000000, 0.250301260000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 76 coordinates: [ 0.620756240000000, 0.731356985000000, 0.250301260000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 77 coordinates: [ 0.379243760000000, 0.481356985000000, 0.249698740000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 78 coordinates: [ 0.879243760000000, 0.481356985000000, 0.249698740000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 79 coordinates: [ 0.379243760000000, 0.981356985000000, 0.249698740000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 80 coordinates: [ 0.879243760000000, 0.981356985000000, 0.249698740000000 ] mass: 85.467800 reduced_to: 77born_effective_charge:- # 1 (F) - [ -1.147202630000000, 0.372215190000000, 0.112884980000000 ] - [ 0.377944100000000, -1.448260040000000, -0.145657620000000 ] - [ 0.115681110000000, -0.146283600000000, -0.919281550000000 ]- # 2 (F) - [ -1.147202630000000, -0.372215190000000, 0.112884980000000 ] - [ -0.377944100000000, -1.448260040000000, 0.145657620000000 ] - [ 0.115681110000000, 0.146283600000000, -0.919281550000000 ]- # 3 (F) - [ -1.147202630000000, 0.372215190000000, 0.112884980000000 ] - [ 0.377944100000000, -1.448260040000000, -0.145657620000000 ] - [ 0.115681110000000, -0.146283600000000, -0.919281550000000 ]- # 4 (F) - [ -1.147202630000000, -0.372215190000000, 0.112884980000000 ] - [ -0.377944100000000, -1.448260040000000, 0.145657620000000 ] - [ 0.115681110000000, 0.146283600000000, -0.919281550000000 ]- # 5 (F) - [ -1.421764260000000, -0.386515990000000, 0.087234230000000 ] - [ -0.379568860000000, -1.179009780000000, 0.062353910000000 ] - [ 0.096211650000000, 0.065338040000000, -0.911732750000000 ]- # 6 (F) - [ -1.421764260000000, 0.386515990000000, 0.087234230000000 ] - [ 0.379568860000000, -1.179009780000000, -0.062353910000000 ] - [ 0.096211650000000, -0.065338040000000, -0.911732750000000 ]- # 7 (F) - [ -1.421764260000000, -0.386515990000000, 0.087234230000000 ] - [ -0.379568860000000, -1.179009780000000, 0.062353910000000 ] - [ 0.096211650000000, 0.065338040000000, -0.911732750000000 ]- # 8 (F) - [ -1.421764260000000, 0.386515990000000, 0.087234230000000 ] - [ 0.379568860000000, -1.179009780000000, -0.062353910000000 ] - [ 0.096211650000000, -0.065338040000000, -0.911732750000000 ]- # 9 (F) - [ -0.954704290000000, 0.021850980000000, -0.188745490000000 ] - [ 0.023454030000000, -0.882242700000000, -0.086504780000000 ] - [ -0.184057840000000, -0.080647020000000, -1.678206240000000 ]- # 10 (F) - [ -0.954704290000000, -0.021850980000000, -0.188745490000000 ] - [ -0.023454030000000, -0.882242700000000, 0.086504780000000 ] - [ -0.184057840000000, 0.080647020000000, -1.678206240000000 ]- # 11 (F) - [ -0.954704290000000, 0.021850980000000, -0.188745490000000 ] - [ 0.023454030000000, -0.882242700000000, -0.086504780000000 ] - [ -0.184057840000000, -0.080647020000000, -1.678206240000000 ]- # 12 (F) - [ -0.954704290000000, -0.021850980000000, -0.188745490000000 ] - [ -0.023454030000000, -0.882242700000000, 0.086504780000000 ] - [ -0.184057840000000, 0.080647020000000, -1.678206240000000 ]- # 13 (K) - [ 1.243858600000000, 0.034413270000000, 0.044374860000000 ] - [ -0.010904460000000, 1.254828920000000, -0.025229620000000 ] - [ -0.025315920000000, -0.032205360000000, 1.257588340000000 ]- # 14 (K) - [ 1.243858600000000, -0.034413270000000, 0.044374860000000 ] - [ 0.010904460000000, 1.254828920000000, 0.025229620000000 ] - [ -0.025315920000000, 0.032205360000000, 1.257588340000000 ]- # 15 (Sc) - [ 3.342506270000000, 0.012864590000000, -0.027295400000000 ] - [ 0.033919130000000, 3.328264850000000, 0.073395300000000 ] - [ -0.044406300000000, 0.045008780000000, 3.347602570000000 ]- # 16 (Sc) - [ 3.342506270000000, -0.012864590000000, -0.027295400000000 ] - [ -0.033919130000000, 3.328264850000000, -0.073395300000000 ] - [ -0.044406300000000, -0.045008780000000, 3.347602570000000 ]- # 17 (Rb) - [ 1.230488750000000, -0.042716960000000, -0.019913450000000 ] - [ -0.044589720000000, 1.217965640000000, 0.017221420000000 ] - [ 0.007026190000000, 0.030938700000000, 1.206625080000000 ]- # 18 (Rb) - [ 1.230488750000000, 0.042716960000000, -0.019913450000000 ] - [ 0.044589720000000, 1.217965640000000, -0.017221420000000 ] - [ 0.007026190000000, -0.030938700000000, 1.206625080000000 ]- # 19 (Rb) - [ 1.230488750000000, -0.042716960000000, -0.019913450000000 ] - [ -0.044589720000000, 1.217965640000000, 0.017221420000000 ] - [ 0.007026190000000, 0.030938700000000, 1.206625080000000 ]- # 20 (Rb) - [ 1.230488750000000, 0.042716960000000, -0.019913450000000 ] - [ 0.044589720000000, 1.217965640000000, -0.017221420000000 ] - [ 0.007026190000000, -0.030938700000000, 1.206625080000000 ]dielectric_constant: - [ 2.143166040000000, 0.000000000000000, -0.004628080000000 ] - [ 0.000000000000000, 2.140440530000000, 0.000000000000000 ] - [ -0.004628020000000, 0.000000000000000, 2.139850060000000 ]displacements:- atom: 1 displacement: [ 0.0099999998454942, 0.0000000000000000, 0.0000017578725272 ] forces: - [ -0.0489449400000000, 0.0395396600000000, 0.0049833900000000 ] - [ 0.0012635500000000, -0.0000318200000000, -0.0003218400000000 ] - [ -0.0001973900000000, -0.0002443900000000, -0.0002723500000000 ] - [ 0.0005717800000000, -0.0003421800000000, -0.0002958000000000 ] - [ -0.0000737900000000, -0.0000191200000000, 0.0004375600000000 ] - [ -0.0004981100000000, 0.0006053300000000, -0.0002495000000000 ] - [ -0.0000719400000000, 0.0000388900000000, 0.0004518600000000 ] - [ -0.0004981100000000, -0.0001718100000000, 0.0000906600000000 ] - [ 0.0001830400000000, 0.0003886000000000, 0.0003824900000000 ] - [ 0.0051535400000000, -0.0073038900000000, -0.0015099100000000 ] - [ 0.0016177200000000, -0.0017121800000000, 0.0004252100000000 ] - [ -0.0004104000000000, 0.0008319200000000, 0.0001877500000000 ] - [ 0.0005299200000000, 0.0002093300000000, -0.0013066100000000 ] - [ 0.0003092700000000, 0.0001171000000000, 0.0004141000000000 ] - [ 0.0001485700000000, -0.0002253500000000, -0.0004369300000000 ] - [ 0.0000738600000000, -0.0003421300000000, -0.0000654100000000 ] - [ 0.0035209000000000, 0.0011027000000000, 0.0006419700000000 ] - [ 0.0098174000000000, -0.0016663900000000, -0.0029791100000000 ] - [ 0.0001445200000000, -0.0007484300000000, 0.0001659500000000 ] - [ -0.0001259900000000, -0.0009027100000000, 0.0001612700000000 ] - [ 0.0000786300000000, -0.0005019100000000, -0.0006708700000000 ] - [ 0.0000002400000000, -0.0004985300000000, 0.0002580500000000 ] - [ 0.0002715400000000, -0.0006515900000000, -0.0006924800000000 ] - [ 0.0000584300000000, -0.0004961500000000, 0.0003095200000000 ] - [ -0.0061360100000000, 0.0018882000000000, 0.0007919200000000 ] - [ 0.0011953200000000, 0.0008886100000000, -0.0002134700000000 ] - [ -0.0017551500000000, -0.0010833500000000, -0.0001762900000000 ] - [ 0.0004856200000000, 0.0006610600000000, -0.0001696500000000 ] - [ 0.0000404000000000, 0.0007723700000000, 0.0002618900000000 ] - [ -0.0005023300000000, 0.0004084600000000, -0.0004319100000000 ] - [ 0.0001816800000000, 0.0003335000000000, 0.0001016500000000 ] - [ 0.0000032600000000, 0.0003537800000000, 0.0001806400000000 ] - [ 0.0008046500000000, -0.0010633500000000, -0.0031705600000000 ] - [ 0.0005101100000000, 0.0003187600000000, 0.0009457000000000 ] - [ -0.0000481900000000, -0.0000078900000000, -0.0003878100000000 ] - [ 0.0002497100000000, -0.0003619600000000, 0.0002787900000000 ] - [ 0.0009576500000000, 0.0001874300000000, 0.0000068400000000 ] - [ 0.0013587300000000, -0.0040513500000000, 0.0058904200000000 ] - [ 0.0001499700000000, -0.0003457900000000, -0.0000026300000000 ] - [ -0.0002056300000000, -0.0000027800000000, 0.0000538700000000 ] - [ -0.0002414100000000, 0.0002137400000000, 0.0003068400000000 ] - [ 0.0001754800000000, -0.0001092000000000, -0.0003230800000000 ] - [ -0.0001997100000000, -0.0003007700000000, 0.0025720900000000 ] - [ 0.0001812300000000, 0.0002143100000000, -0.0007972100000000 ] - [ -0.0030057800000000, -0.0002610300000000, -0.0050292700000000 ] - [ 0.0007022800000000, 0.0003412400000000, 0.0004118900000000 ] - [ -0.0002380800000000, -0.0000666200000000, -0.0001450500000000 ] - [ 0.0002425200000000, -0.0000677000000000, 0.0000709800000000 ] - [ 0.0067180500000000, -0.0039096600000000, 0.0008327100000000 ] - [ -0.0013270200000000, -0.0010995600000000, 0.0000188600000000 ] - [ 0.0003426800000000, -0.0001086200000000, -0.0000738700000000 ] - [ -0.0007773400000000, 0.0006491100000000, -0.0000739800000000 ] - [ -0.0002687100000000, -0.0001219300000000, 0.0008511800000000 ] - [ 0.0003916500000000, -0.0002138700000000, -0.0008334100000000 ] - [ -0.0000291700000000, 0.0001579700000000, 0.0001631200000000 ] - [ 0.0000440700000000, 0.0000714200000000, -0.0001956500000000 ] - [ 0.0001458500000000, 0.0005057700000000, 0.0032964200000000 ] - [ -0.0004404700000000, -0.0004106200000000, -0.0024800900000000 ] - [ -0.0000766500000000, -0.0000891700000000, 0.0009162100000000 ] - [ -0.0000834300000000, 0.0003048300000000, -0.0006472300000000 ] - [ 0.0292715700000000, -0.0222316400000000, -0.0053287300000000 ] - [ -0.0036659900000000, -0.0016533900000000, -0.0001388100000000 ] - [ 0.0017950300000000, 0.0005361100000000, -0.0001240200000000 ] - [ -0.0013038500000000, 0.0012820600000000, 0.0001558800000000 ] - [ -0.0000252000000000, -0.0012952000000000, -0.0017933800000000 ] - [ -0.0011813900000000, 0.0002918400000000, 0.0010794400000000 ] - [ -0.0000095900000000, 0.0006999800000000, -0.0005134700000000 ] - [ -0.0002675800000000, 0.0001887400000000, 0.0000594300000000 ] - [ 0.0016461000000000, -0.0008331300000000, 0.0009022200000000 ] - [ -0.0005168500000000, 0.0001124400000000, -0.0003463900000000 ] - [ 0.0004533000000000, 0.0007997900000000, 0.0006081700000000 ] - [ -0.0000467000000000, 0.0001626500000000, -0.0000316200000000 ] - [ 0.0004671100000000, -0.0016690200000000, 0.0016857300000000 ] - [ -0.0012497600000000, -0.0000890100000000, -0.0007652100000000 ] - [ 0.0002279400000000, 0.0003751000000000, 0.0003584100000000 ] - [ -0.0000758300000000, -0.0000286000000000, 0.0000141000000000 ] - [ -0.0003727500000000, -0.0002079800000000, 0.0000236300000000 ] - [ 0.0004405900000000, 0.0006310300000000, -0.0006326100000000 ] - [ -0.0009387100000000, -0.0000461100000000, 0.0002276800000000 ] - [ 0.0028844700000000, 0.0014040600000000, 0.0016497000000000 ]- atom: 1 displacement: [ -0.0099999998454942, 0.0000000000000000, -0.0000017578725272 ] forces: - [ 0.0493819800000000, -0.0402387900000000, -0.0057860300000000 ] - [ -0.0010432100000000, 0.0002372600000000, -0.0001872100000000 ] - [ 0.0004168900000000, 0.0004444900000000, -0.0002382200000000 ] - [ -0.0003538100000000, 0.0005492400000000, -0.0002122800000000 ] - [ -0.0001434200000000, 0.0002250800000000, 0.0000699500000000 ] - [ 0.0002737700000000, -0.0004008900000000, 0.0007595800000000 ] - [ -0.0001435200000000, 0.0001661100000000, 0.0000550400000000 ] - [ 0.0002730800000000, 0.0003697800000000, 0.0004214600000000 ] - [ -0.0004036000000000, -0.0005869800000000, 0.0001278600000000 ] - [ -0.0053993900000000, 0.0071032600000000, 0.0020191000000000 ] - [ -0.0018304600000000, 0.0015029500000000, 0.0000888700000000 ] - [ 0.0001991700000000, -0.0010343800000000, 0.0003196500000000 ] - [ -0.0003106500000000, -0.0004181200000000, 0.0007942900000000 ] - [ -0.0000860000000000, -0.0003153100000000, -0.0009216700000000 ] - [ 0.0000672900000000, 0.0000175200000000, -0.0000725700000000 ] - [ 0.0001458800000000, 0.0001399400000000, -0.0004425000000000 ] - [ -0.0032720500000000, -0.0020467200000000, -0.0003501700000000 ] - [ -0.0097508700000000, 0.0007524000000000, 0.0033226800000000 ] - [ 0.0000782100000000, -0.0002089700000000, 0.0001191400000000 ] - [ 0.0003575000000000, -0.0000480000000000, 0.0001227600000000 ] - [ -0.0003058600000000, -0.0004478500000000, 0.0003827600000000 ] - [ -0.0002256100000000, -0.0004540800000000, -0.0005410300000000 ] - [ -0.0004923700000000, -0.0003037800000000, 0.0004001500000000 ] - [ -0.0002820300000000, -0.0004599600000000, -0.0005905600000000 ] - [ 0.0059042500000000, -0.0009710800000000, -0.0010834800000000 ] - [ -0.0014120900000000, 0.0000731300000000, -0.0000741300000000 ] - [ 0.0015185500000000, 0.0020413700000000, -0.0001114600000000 ] - [ -0.0007053100000000, 0.0002917300000000, -0.0001170900000000 ] - [ 0.0001833700000000, 0.0001825000000000, 0.0000202300000000 ] - [ 0.0007243000000000, 0.0005438100000000, 0.0007263700000000 ] - [ 0.0000429100000000, 0.0006229800000000, 0.0001834800000000 ] - [ 0.0002221600000000, 0.0006004500000000, 0.0001068700000000 ] - [ -0.0007453700000000, 0.0008221600000000, 0.0028735000000000 ] - [ -0.0004403700000000, -0.0005572300000000, -0.0012205900000000 ] - [ 0.0001117800000000, -0.0002243000000000, 0.0001266100000000 ] - [ -0.0001854900000000, 0.0001265500000000, -0.0005594100000000 ] - [ -0.0010191700000000, -0.0004201100000000, 0.0002590400000000 ] - [ -0.0014036200000000, 0.0038347400000000, -0.0056433200000000 ] - [ -0.0002117200000000, 0.0001055700000000, 0.0002783600000000 ] - [ 0.0001456300000000, -0.0002312900000000, 0.0002309100000000 ] - [ 0.0001738800000000, 0.0000214800000000, -0.0000441500000000 ] - [ -0.0002373700000000, 0.0003467800000000, 0.0005970500000000 ] - [ 0.0001258900000000, 0.0005344300000000, -0.0022987900000000 ] - [ -0.0002432100000000, 0.0000178800000000, 0.0010640800000000 ] - [ 0.0031021700000000, 0.0004648000000000, 0.0047397700000000 ] - [ -0.0006378000000000, -0.0001030600000000, -0.0006806000000000 ] - [ 0.0002999500000000, 0.0003028900000000, -0.0001276600000000 ] - [ -0.0001772700000000, 0.0003013900000000, -0.0003380500000000 ] - [ -0.0063948200000000, 0.0036182900000000, -0.0007628700000000 ] - [ 0.0013243800000000, 0.0011059600000000, -0.0000169700000000 ] - [ -0.0003387100000000, 0.0001097400000000, 0.0000738300000000 ] - [ 0.0007752900000000, -0.0006513600000000, 0.0000745300000000 ] - [ 0.0002666900000000, 0.0001230100000000, -0.0008446000000000 ] - [ -0.0003922200000000, 0.0002167500000000, 0.0008265800000000 ] - [ 0.0000294000000000, -0.0001584900000000, -0.0001616300000000 ] - [ -0.0000437100000000, -0.0000731400000000, 0.0001921000000000 ] - [ -0.0001374000000000, -0.0005021400000000, -0.0032857100000000 ] - [ 0.0004347000000000, 0.0004069900000000, 0.0024756600000000 ] - [ 0.0000802200000000, 0.0000857800000000, -0.0009170600000000 ] - [ 0.0000844700000000, -0.0003076100000000, 0.0006490900000000 ] - [ -0.0297332400000000, 0.0234706800000000, 0.0056169800000000 ] - [ 0.0036528100000000, 0.0016391100000000, 0.0001383300000000 ] - [ -0.0017956800000000, -0.0005448100000000, 0.0001221600000000 ] - [ 0.0012998400000000, -0.0012720900000000, -0.0001533800000000 ] - [ -0.0001679600000000, 0.0015379100000000, 0.0015777600000000 ] - [ 0.0009778600000000, -0.0000460200000000, -0.0012941600000000 ] - [ -0.0001903400000000, -0.0004489800000000, 0.0002997300000000 ] - [ 0.0000619400000000, 0.0000600900000000, -0.0002695000000000 ] - [ -0.0014571300000000, 0.0010685400000000, -0.0006625100000000 ] - [ 0.0007155600000000, 0.0001362700000000, 0.0005498400000000 ] - [ -0.0002502000000000, -0.0005514000000000, -0.0003972100000000 ] - [ 0.0002492000000000, 0.0000845000000000, 0.0002407300000000 ] - [ -0.0002069100000000, 0.0014475300000000, -0.0015116200000000 ] - [ 0.0014507700000000, -0.0001590200000000, 0.0009801200000000 ] - [ -0.0000225000000000, -0.0006224100000000, -0.0001461000000000 ] - [ 0.0002754300000000, -0.0002193600000000, 0.0001962500000000 ] - [ 0.0001689000000000, -0.0000418300000000, -0.0002322600000000 ] - [ -0.0006425800000000, -0.0008784000000000, 0.0004208600000000 ] - [ 0.0007319800000000, -0.0002000500000000, -0.0004324200000000 ] - [ -0.0030930300000000, -0.0017058300000000, -0.0019151200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0408720400000000, -0.0756444900000000, -0.0144641300000000 ] - [ -0.0000265200000000, -0.0006335800000000, -0.0002751100000000 ] - [ -0.0002356900000000, 0.0022315100000000, -0.0001208600000000 ] - [ -0.0003409800000000, 0.0009842300000000, -0.0001848400000000 ] - [ -0.0000398800000000, 0.0003367400000000, 0.0003590000000000 ] - [ 0.0001645900000000, 0.0003884700000000, -0.0001276300000000 ] - [ 0.0000134600000000, 0.0003330800000000, 0.0000158200000000 ] - [ -0.0006150100000000, 0.0003862400000000, 0.0009549100000000 ] - [ 0.0003843200000000, -0.0003966100000000, 0.0002531000000000 ] - [ -0.0073456200000000, 0.0107141600000000, 0.0028107500000000 ] - [ -0.0017198700000000, 0.0013954300000000, 0.0001650900000000 ] - [ 0.0008194100000000, 0.0014490600000000, -0.0001786900000000 ] - [ -0.0002096100000000, -0.0015324700000000, 0.0000179200000000 ] - [ -0.0001049800000000, -0.0013983900000000, -0.0002195800000000 ] - [ 0.0002274500000000, 0.0007244500000000, -0.0002136200000000 ] - [ 0.0003513800000000, 0.0007971400000000, -0.0004132700000000 ] - [ -0.0007430800000000, -0.0023904600000000, 0.0001114900000000 ] - [ -0.0042118500000000, -0.0069064900000000, 0.0009981800000000 ] - [ 0.0003104000000000, 0.0003850900000000, 0.0001384900000000 ] - [ 0.0008478100000000, 0.0010689900000000, -0.0000538900000000 ] - [ -0.0003441800000000, -0.0001681800000000, 0.0002138200000000 ] - [ -0.0002429300000000, -0.0001994500000000, -0.0003690500000000 ] - [ -0.0000018800000000, -0.0002037100000000, -0.0002550200000000 ] - [ 0.0003729600000000, -0.0004186800000000, 0.0002909100000000 ] - [ 0.0042891600000000, 0.0111793700000000, -0.0004746600000000 ] - [ -0.0008050000000000, 0.0001536600000000, -0.0001191500000000 ] - [ 0.0006704600000000, 0.0041739200000000, -0.0004237900000000 ] - [ -0.0001771100000000, 0.0006520200000000, -0.0001373300000000 ] - [ 0.0004368900000000, -0.0005435400000000, -0.0001008100000000 ] - [ -0.0001258800000000, -0.0007429000000000, 0.0009693500000000 ] - [ -0.0000574500000000, 0.0010916500000000, 0.0002674900000000 ] - [ -0.0000048200000000, 0.0012740900000000, 0.0000533600000000 ] - [ -0.0010988000000000, -0.0005301900000000, 0.0019739400000000 ] - [ 0.0009926900000000, -0.0008268500000000, -0.0002484200000000 ] - [ 0.0002249900000000, 0.0004635400000000, -0.0002821600000000 ] - [ -0.0002991700000000, 0.0004413800000000, -0.0004730100000000 ] - [ 0.0001022100000000, -0.0004238200000000, 0.0004308700000000 ] - [ -0.0044489500000000, 0.0015245200000000, -0.0074396500000000 ] - [ -0.0001957100000000, 0.0002418900000000, 0.0001939600000000 ] - [ 0.0003022700000000, 0.0012946000000000, 0.0001104200000000 ] - [ 0.0002873700000000, 0.0006049800000000, 0.0005972600000000 ] - [ -0.0002884300000000, 0.0005022400000000, 0.0004022200000000 ] - [ -0.0005682100000000, 0.0000579600000000, -0.0021016400000000 ] - [ 0.0000298400000000, -0.0001228800000000, 0.0006468900000000 ] - [ -0.0000622500000000, -0.0007035400000000, 0.0085135200000000 ] - [ -0.0001789900000000, -0.0003342600000000, -0.0002833900000000 ] - [ 0.0001484700000000, 0.0011207700000000, -0.0007210600000000 ] - [ -0.0000670100000000, 0.0005426000000000, -0.0001570400000000 ] - [ -0.0028376900000000, 0.0042890000000000, -0.0005031400000000 ] - [ -0.0005016200000000, 0.0008918900000000, 0.0001749200000000 ] - [ -0.0009549600000000, -0.0015034700000000, -0.0001009300000000 ] - [ 0.0009704900000000, -0.0011132600000000, 0.0001170500000000 ] - [ 0.0000856800000000, 0.0006674400000000, -0.0008170600000000 ] - [ -0.0001363800000000, 0.0009315400000000, 0.0009134400000000 ] - [ 0.0000011900000000, -0.0006622000000000, 0.0000689700000000 ] - [ 0.0000066000000000, -0.0009843700000000, -0.0003441100000000 ] - [ 0.0006069500000000, 0.0013012100000000, -0.0022291500000000 ] - [ -0.0004378800000000, 0.0015807700000000, 0.0011717900000000 ] - [ 0.0000038900000000, -0.0015627400000000, -0.0000837400000000 ] - [ 0.0000146200000000, -0.0014286200000000, -0.0000127500000000 ] - [ -0.0234990400000000, 0.0481929400000000, 0.0079959800000000 ] - [ 0.0006958600000000, 0.0018351700000000, -0.0002039100000000 ] - [ -0.0015476000000000, -0.0053758400000000, 0.0008556800000000 ] - [ 0.0008096100000000, -0.0020050500000000, -0.0001692400000000 ] - [ -0.0014657200000000, 0.0010730900000000, -0.0009752800000000 ] - [ 0.0008835400000000, 0.0007169700000000, -0.0008843800000000 ] - [ 0.0001032100000000, -0.0009247700000000, 0.0003177500000000 ] - [ -0.0002035500000000, -0.0004613700000000, -0.0000870600000000 ] - [ -0.0013031800000000, 0.0014673300000000, 0.0023228100000000 ] - [ 0.0004920700000000, 0.0006569200000000, 0.0000342000000000 ] - [ -0.0000792600000000, -0.0014738400000000, -0.0007018000000000 ] - [ 0.0001097300000000, -0.0003357600000000, 0.0001868600000000 ] - [ -0.0004962800000000, 0.0029010700000000, 0.0004647200000000 ] - [ 0.0010226000000000, 0.0007583400000000, 0.0006593100000000 ] - [ 0.0004193500000000, -0.0013258600000000, -0.0002293400000000 ] - [ -0.0000969000000000, -0.0008355400000000, 0.0000899600000000 ] - [ -0.0001218300000000, -0.0004583300000000, -0.0001858100000000 ] - [ -0.0001099700000000, -0.0019339400000000, 0.0009909200000000 ] - [ 0.0003687800000000, 0.0001573200000000, -0.0001496600000000 ] - [ -0.0000905900000000, 0.0025706500000000, 0.0006620300000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0389303300000000, 0.0738245800000000, 0.0134078100000000 ] - [ 0.0002383400000000, 0.0008423400000000, -0.0002312500000000 ] - [ 0.0004591900000000, -0.0020315300000000, -0.0003900200000000 ] - [ 0.0005527700000000, -0.0007730200000000, -0.0003218700000000 ] - [ -0.0001760700000000, -0.0001336700000000, 0.0001468300000000 ] - [ -0.0003845700000000, -0.0001988700000000, 0.0006416500000000 ] - [ -0.0002268100000000, -0.0001234500000000, 0.0004886900000000 ] - [ 0.0003960800000000, -0.0001863700000000, -0.0004465600000000 ] - [ -0.0006005600000000, 0.0001822800000000, 0.0002534000000000 ] - [ 0.0070649700000000, -0.0107878400000000, -0.0022800000000000 ] - [ 0.0014935600000000, -0.0015893600000000, 0.0003476700000000 ] - [ -0.0010395400000000, -0.0016603400000000, 0.0006888300000000 ] - [ 0.0004231000000000, 0.0013229000000000, -0.0005222300000000 ] - [ 0.0003305000000000, 0.0012049300000000, -0.0002941800000000 ] - [ -0.0000165300000000, -0.0009392000000000, -0.0002918500000000 ] - [ -0.0001326200000000, -0.0010017400000000, -0.0000956200000000 ] - [ 0.0009392400000000, 0.0014297900000000, 0.0001725700000000 ] - [ 0.0044578600000000, 0.0058782400000000, -0.0007209100000000 ] - [ -0.0000895800000000, -0.0013426600000000, 0.0001480700000000 ] - [ -0.0006254200000000, -0.0020232600000000, 0.0003402100000000 ] - [ 0.0001162300000000, -0.0007877900000000, -0.0004965400000000 ] - [ 0.0000226000000000, -0.0007603700000000, 0.0000803500000000 ] - [ -0.0002178900000000, -0.0007524600000000, -0.0000334700000000 ] - [ -0.0005976900000000, -0.0005386000000000, -0.0005814500000000 ] - [ -0.0044352900000000, -0.0100417600000000, 0.0001863100000000 ] - [ 0.0005855800000000, 0.0008015100000000, -0.0001691700000000 ] - [ -0.0008849400000000, -0.0032349600000000, 0.0001364100000000 ] - [ -0.0000391600000000, 0.0003055400000000, -0.0001502300000000 ] - [ -0.0002199900000000, 0.0015002700000000, 0.0003850400000000 ] - [ 0.0003511700000000, 0.0017020700000000, -0.0006712800000000 ] - [ 0.0002764600000000, -0.0001348700000000, 0.0000196400000000 ] - [ 0.0002294700000000, -0.0003222600000000, 0.0002328500000000 ] - [ 0.0011591600000000, 0.0003030400000000, -0.0022504100000000 ] - [ -0.0009281900000000, 0.0005902600000000, -0.0000292600000000 ] - [ -0.0001556300000000, -0.0007014400000000, 0.0000244300000000 ] - [ 0.0003615700000000, -0.0006795300000000, 0.0001828900000000 ] - [ -0.0001775500000000, 0.0001837500000000, -0.0001635700000000 ] - [ 0.0043605400000000, -0.0017842100000000, 0.0076423700000000 ] - [ 0.0001317700000000, -0.0004810500000000, 0.0000867500000000 ] - [ -0.0003652200000000, -0.0015359900000000, 0.0001783300000000 ] - [ -0.0003536300000000, -0.0003736900000000, -0.0003350100000000 ] - [ 0.0002213200000000, -0.0002681000000000, -0.0001248500000000 ] - [ 0.0004970800000000, 0.0001825400000000, 0.0023598400000000 ] - [ -0.0000967200000000, 0.0003567800000000, -0.0003826400000000 ] - [ 0.0001533300000000, 0.0008886000000000, -0.0087221400000000 ] - [ 0.0002418200000000, 0.0005686500000000, 0.0000071500000000 ] - [ -0.0000813800000000, -0.0008862600000000, 0.0004570000000000 ] - [ 0.0001339300000000, -0.0003081100000000, -0.0001113500000000 ] - [ 0.0030680800000000, -0.0044420400000000, 0.0005476100000000 ] - [ 0.0005011900000000, -0.0008981600000000, -0.0001750500000000 ] - [ 0.0009468300000000, 0.0015008800000000, 0.0001003400000000 ] - [ -0.0009621200000000, 0.0011082000000000, -0.0001159700000000 ] - [ -0.0000835500000000, -0.0006675400000000, 0.0008144200000000 ] - [ 0.0001320000000000, -0.0009290600000000, -0.0009169400000000 ] - [ -0.0000003400000000, 0.0006583100000000, -0.0000708100000000 ] - [ -0.0000070000000000, 0.0009826100000000, 0.0003447900000000 ] - [ -0.0006031400000000, -0.0013166600000000, 0.0022248500000000 ] - [ 0.0004402800000000, -0.0015969900000000, -0.0011595500000000 ] - [ 0.0000011000000000, 0.0015711800000000, 0.0000765000000000 ] - [ -0.0000143800000000, 0.0014292200000000, 0.0000207000000000 ] - [ 0.0215579700000000, -0.0459617200000000, -0.0073411300000000 ] - [ -0.0006782000000000, -0.0018273100000000, 0.0002075600000000 ] - [ 0.0015535100000000, 0.0053827400000000, -0.0008654500000000 ] - [ -0.0008088700000000, 0.0020007800000000, 0.0001674000000000 ] - [ 0.0012680000000000, -0.0008110500000000, 0.0007778600000000 ] - [ -0.0010812900000000, -0.0004658100000000, 0.0006676300000000 ] - [ -0.0003069800000000, 0.0011703400000000, -0.0005318900000000 ] - [ 0.0000012200000000, 0.0007063000000000, -0.0001249900000000 ] - [ 0.0014939500000000, -0.0012479200000000, -0.0020908600000000 ] - [ -0.0002908100000000, -0.0004152500000000, 0.0001753900000000 ] - [ 0.0002818100000000, 0.0017156000000000, 0.0009028500000000 ] - [ 0.0000929000000000, 0.0005837700000000, 0.0000233000000000 ] - [ 0.0007435500000000, -0.0031136300000000, -0.0002973300000000 ] - [ -0.0008184200000000, -0.0010039900000000, -0.0004481000000000 ] - [ -0.0002188800000000, 0.0010759200000000, 0.0004436200000000 ] - [ 0.0003009700000000, 0.0005856300000000, 0.0001210500000000 ] - [ -0.0000800500000000, 0.0002113700000000, -0.0000244100000000 ] - [ -0.0000917300000000, 0.0016812800000000, -0.0011909300000000 ] - [ -0.0005699800000000, -0.0004097300000000, -0.0000590700000000 ] - [ -0.0001899300000000, -0.0029426000000000, -0.0010025900000000 ]- atom: 1 displacement: [ -0.0057438456262812, 0.0000000000000000, 0.0081858559370081 ] forces: - [ 0.0329492100000000, -0.0346206800000000, -0.0210898600000000 ] - [ -0.0006082400000000, 0.0001635200000000, -0.0002629500000000 ] - [ 0.0002720200000000, 0.0004072200000000, -0.0004169100000000 ] - [ -0.0001916300000000, 0.0004167400000000, -0.0002336200000000 ] - [ 0.0000361000000000, 0.0003685500000000, 0.0003894700000000 ] - [ -0.0000267900000000, -0.0007573700000000, 0.0009596200000000 ] - [ 0.0000238400000000, 0.0000527900000000, 0.0003800800000000 ] - [ -0.0003053400000000, 0.0005651700000000, 0.0007669900000000 ] - [ -0.0001737500000000, -0.0003817900000000, 0.0000142800000000 ] - [ -0.0045832100000000, 0.0061088700000000, 0.0020134400000000 ] - [ -0.0009658000000000, 0.0007493500000000, 0.0001670600000000 ] - [ 0.0000149600000000, -0.0009953600000000, -0.0003569700000000 ] - [ -0.0009919000000000, -0.0005064600000000, 0.0011053900000000 ] - [ 0.0005433400000000, -0.0002535600000000, -0.0002018400000000 ] - [ -0.0000653900000000, -0.0000677900000000, -0.0000511200000000 ] - [ 0.0002843400000000, 0.0001661100000000, -0.0003060300000000 ] - [ -0.0014725000000000, -0.0013132000000000, -0.0006251400000000 ] - [ -0.0082526600000000, 0.0002593800000000, 0.0005968900000000 ] - [ 0.0001243000000000, -0.0002931900000000, 0.0000855800000000 ] - [ 0.0002995500000000, -0.0000933200000000, 0.0000110400000000 ] - [ -0.0006058100000000, -0.0003079500000000, 0.0004757400000000 ] - [ 0.0001224300000000, -0.0005416500000000, -0.0001755100000000 ] - [ -0.0012402400000000, -0.0003155800000000, 0.0008099900000000 ] - [ 0.0004857700000000, -0.0005626000000000, 0.0000909100000000 ] - [ 0.0043327200000000, 0.0002425300000000, -0.0029992100000000 ] - [ -0.0009724300000000, 0.0002058800000000, -0.0001764900000000 ] - [ 0.0007502800000000, 0.0014870800000000, -0.0007666400000000 ] - [ -0.0004544900000000, 0.0003620100000000, -0.0001419100000000 ] - [ 0.0005404500000000, 0.0001035800000000, 0.0006114600000000 ] - [ -0.0003225900000000, 0.0009582400000000, 0.0020018600000000 ] - [ 0.0001054500000000, 0.0006123800000000, 0.0002534100000000 ] - [ 0.0000994500000000, 0.0005950700000000, 0.0001879700000000 ] - [ -0.0014895200000000, 0.0011082700000000, 0.0022356700000000 ] - [ 0.0006144300000000, -0.0004382700000000, -0.0003019800000000 ] - [ 0.0000126800000000, -0.0002843900000000, 0.0000306400000000 ] - [ 0.0000056500000000, 0.0000440600000000, -0.0003251600000000 ] - [ -0.0011763400000000, -0.0003397100000000, 0.0000980000000000 ] - [ 0.0024065000000000, -0.0020003800000000, -0.0041874500000000 ] - [ -0.0001892600000000, 0.0000298100000000, 0.0002181500000000 ] - [ 0.0001442200000000, 0.0004987000000000, -0.0003252600000000 ] - [ 0.0002299600000000, 0.0003065400000000, 0.0001840900000000 ] - [ -0.0002459700000000, 0.0003051800000000, 0.0006204800000000 ] - [ 0.0009946900000000, -0.0002745200000000, -0.0001594500000000 ] - [ -0.0003986800000000, 0.0000911600000000, 0.0012317600000000 ] - [ -0.0007696400000000, 0.0052800600000000, 0.0073925500000000 ] - [ -0.0003571800000000, -0.0000665800000000, -0.0002599900000000 ] - [ 0.0001582300000000, 0.0001608000000000, -0.0003744800000000 ] - [ -0.0000743600000000, 0.0002543600000000, -0.0001376000000000 ] - [ -0.0025832700000000, 0.0012348100000000, 0.0012227600000000 ] - [ 0.0009048300000000, 0.0008601700000000, 0.0002854200000000 ] - [ -0.0003020800000000, -0.0000423000000000, 0.0002623500000000 ] - [ 0.0006179800000000, -0.0005338900000000, 0.0001288800000000 ] - [ 0.0005340700000000, -0.0000644900000000, -0.0015202900000000 ] - [ -0.0006472600000000, 0.0005944400000000, -0.0004618300000000 ] - [ 0.0000872000000000, -0.0000191200000000, -0.0002302600000000 ] - [ -0.0001077500000000, -0.0003745400000000, -0.0001541500000000 ] - [ 0.0020692400000000, -0.0010346000000000, -0.0040561500000000 ] - [ -0.0013480400000000, 0.0006033400000000, -0.0003408100000000 ] - [ 0.0006061500000000, 0.0003329900000000, -0.0010335800000000 ] - [ -0.0003791600000000, -0.0004568400000000, 0.0000212800000000 ] - [ -0.0215475100000000, 0.0196965300000000, 0.0158407400000000 ] - [ 0.0021151300000000, 0.0009584600000000, 0.0004401300000000 ] - [ -0.0011143800000000, -0.0004750300000000, 0.0012179300000000 ] - [ 0.0007027200000000, -0.0007550900000000, -0.0001045300000000 ] - [ -0.0014907900000000, 0.0001650600000000, 0.0002232000000000 ] - [ 0.0011550600000000, -0.0000224500000000, -0.0011964200000000 ] - [ -0.0003026700000000, -0.0000749800000000, 0.0001268300000000 ] - [ 0.0001338400000000, 0.0000700900000000, -0.0002911900000000 ] - [ 0.0002579000000000, 0.0021723700000000, -0.0012554600000000 ] - [ 0.0002364900000000, 0.0001448400000000, 0.0000432200000000 ] - [ -0.0000726200000000, -0.0007108000000000, -0.0002913100000000 ] - [ 0.0001287700000000, 0.0000697000000000, 0.0001164700000000 ] - [ 0.0009760400000000, 0.0014727000000000, -0.0003733800000000 ] - [ 0.0004860000000000, -0.0000555500000000, 0.0006868900000000 ] - [ 0.0001855900000000, -0.0006095000000000, 0.0000440500000000 ] - [ 0.0000495000000000, -0.0002808000000000, 0.0001556500000000 ] - [ 0.0001581000000000, -0.0000566900000000, -0.0002316800000000 ] - [ -0.0004812900000000, -0.0003419600000000, 0.0004241200000000 ] - [ 0.0005827700000000, -0.0001814200000000, -0.0003895900000000 ] - [ -0.0012274200000000, 0.0002255200000000, 0.0016337500000000 ]- atom: 1 displacement: [ 0.0057438456262812, 0.0000000000000000, -0.0081858559370081 ] forces: - [ -0.0323462400000000, 0.0339940800000000, 0.0205952700000000 ] - [ 0.0008289800000000, 0.0000403800000000, -0.0002454200000000 ] - [ -0.0000502400000000, -0.0002110000000000, -0.0000935700000000 ] - [ 0.0004110300000000, -0.0002117500000000, -0.0002746400000000 ] - [ -0.0002531300000000, -0.0001655200000000, 0.0001185100000000 ] - [ -0.0002001500000000, 0.0009646100000000, -0.0004526900000000 ] - [ -0.0002397600000000, 0.0001498500000000, 0.0001260000000000 ] - [ 0.0000772500000000, -0.0003755300000000, -0.0002557000000000 ] - [ -0.0000489400000000, 0.0001828400000000, 0.0004971100000000 ] - [ 0.0043656800000000, -0.0063299900000000, -0.0014901700000000 ] - [ 0.0007345700000000, -0.0009411600000000, 0.0003454400000000 ] - [ -0.0002291700000000, 0.0007927600000000, 0.0008624100000000 ] - [ 0.0012132000000000, 0.0003018100000000, -0.0016205100000000 ] - [ -0.0003202500000000, 0.0000604000000000, -0.0003098400000000 ] - [ 0.0002834100000000, -0.0001373800000000, -0.0004593100000000 ] - [ -0.0000642700000000, -0.0003666500000000, -0.0002032900000000 ] - [ 0.0016870700000000, 0.0003540700000000, 0.0009190100000000 ] - [ 0.0083888200000000, -0.0011922900000000, -0.0003229400000000 ] - [ 0.0000937100000000, -0.0006652100000000, 0.0002006200000000 ] - [ -0.0000735800000000, -0.0008629600000000, 0.0002734400000000 ] - [ 0.0003823300000000, -0.0006416800000000, -0.0007658500000000 ] - [ -0.0003451400000000, -0.0004137500000000, -0.0001093300000000 ] - [ 0.0010226800000000, -0.0006483300000000, -0.0011001900000000 ] - [ -0.0007086800000000, -0.0003952900000000, -0.0003765600000000 ] - [ -0.0045617000000000, 0.0006665100000000, 0.0027204100000000 ] - [ 0.0007622100000000, 0.0007586100000000, -0.0001121100000000 ] - [ -0.0009720200000000, -0.0005224000000000, 0.0004818600000000 ] - [ 0.0002380900000000, 0.0005947700000000, -0.0001455000000000 ] - [ -0.0003156000000000, 0.0008532700000000, -0.0003274800000000 ] - [ 0.0005437000000000, -0.0000092300000000, -0.0017273700000000 ] - [ 0.0001162300000000, 0.0003460800000000, 0.0000312600000000 ] - [ 0.0001212200000000, 0.0003615100000000, 0.0000998900000000 ] - [ 0.0015655500000000, -0.0013598800000000, -0.0025215400000000 ] - [ -0.0005464300000000, 0.0002029100000000, 0.0000305400000000 ] - [ 0.0000525200000000, 0.0000545400000000, -0.0002875800000000 ] - [ 0.0000607300000000, -0.0002806900000000, 0.0000488600000000 ] - [ 0.0011203300000000, 0.0001063400000000, 0.0001725600000000 ] - [ -0.0024547800000000, 0.0017345000000000, 0.0044846000000000 ] - [ 0.0001258100000000, -0.0002698300000000, 0.0000564600000000 ] - [ -0.0002056400000000, -0.0007380200000000, 0.0006082300000000 ] - [ -0.0002982400000000, -0.0000723300000000, 0.0000733700000000 ] - [ 0.0001821500000000, -0.0000677900000000, -0.0003544200000000 ] - [ -0.0010634800000000, 0.0005107800000000, 0.0004145500000000 ] - [ 0.0003329200000000, 0.0001396100000000, -0.0009776200000000 ] - [ 0.0008279200000000, -0.0049561400000000, -0.0075720200000000 ] - [ 0.0004212300000000, 0.0003049000000000, -0.0000085600000000 ] - [ -0.0000924900000000, 0.0000741600000000, 0.0001052100000000 ] - [ 0.0001396200000000, -0.0000193100000000, -0.0001284500000000 ] - [ 0.0026156000000000, -0.0012665700000000, -0.0012037300000000 ] - [ -0.0009081900000000, -0.0008587500000000, -0.0002817700000000 ] - [ 0.0003063600000000, 0.0000446500000000, -0.0002646000000000 ] - [ -0.0006209700000000, 0.0005338200000000, -0.0001278700000000 ] - [ -0.0005389200000000, 0.0000630700000000, 0.0015200100000000 ] - [ 0.0006546500000000, -0.0005972400000000, 0.0004593300000000 ] - [ -0.0000887500000000, 0.0000214100000000, 0.0002301400000000 ] - [ 0.0001095900000000, 0.0003750100000000, 0.0001519100000000 ] - [ -0.0020687600000000, 0.0010536800000000, 0.0040827600000000 ] - [ 0.0013417400000000, -0.0006089500000000, 0.0003461100000000 ] - [ -0.0006024400000000, -0.0003396900000000, 0.0010347900000000 ] - [ 0.0003796500000000, 0.0004556000000000, -0.0000181200000000 ] - [ 0.0211652700000000, -0.0188601900000000, -0.0159239500000000 ] - [ -0.0021200000000000, -0.0009632700000000, -0.0004494800000000 ] - [ 0.0011082800000000, 0.0004734300000000, -0.0012235500000000 ] - [ -0.0007012700000000, 0.0007546900000000, 0.0001016400000000 ] - [ 0.0012935500000000, 0.0000874300000000, -0.0004247600000000 ] - [ -0.0013586500000000, 0.0002663500000000, 0.0009889800000000 ] - [ 0.0001003500000000, 0.0003224400000000, -0.0003376900000000 ] - [ -0.0003387500000000, 0.0001795900000000, 0.0000825600000000 ] - [ -0.0000860500000000, -0.0019475900000000, 0.0015293100000000 ] - [ -0.0000298900000000, 0.0001031600000000, 0.0001668100000000 ] - [ 0.0002760800000000, 0.0009575500000000, 0.0005043300000000 ] - [ 0.0000759800000000, 0.0001773200000000, 0.0000929400000000 ] - [ -0.0006949800000000, -0.0016756300000000, 0.0005052600000000 ] - [ -0.0002886600000000, -0.0001912900000000, -0.0004761700000000 ] - [ 0.0000198300000000, 0.0003636600000000, 0.0001640500000000 ] - [ 0.0001525200000000, 0.0000349600000000, 0.0000544600000000 ] - [ -0.0003643600000000, -0.0001927400000000, 0.0000211900000000 ] - [ 0.0002803400000000, 0.0000979400000000, -0.0006383400000000 ] - [ -0.0007906300000000, -0.0000636200000000, 0.0001781500000000 ] - [ 0.0010124500000000, -0.0004954300000000, -0.0018676300000000 ]- atom: 17 displacement: [ 0.0099999998454942, 0.0000000000000000, 0.0000017578725272 ] forces: - [ 0.0034949800000000, -0.0007426700000000, 0.0001914200000000 ] - [ 0.0099690800000000, -0.0042615400000000, -0.0035858400000000 ] - [ 0.0001446800000000, 0.0002957000000000, -0.0002177400000000 ] - [ -0.0001370200000000, 0.0008462500000000, -0.0001981200000000 ] - [ 0.0002741800000000, 0.0000002500000000, -0.0008564900000000 ] - [ 0.0000593700000000, -0.0003825200000000, 0.0011075200000000 ] - [ 0.0000830200000000, 0.0003298900000000, -0.0002107000000000 ] - [ 0.0000002600000000, 0.0002270600000000, 0.0006231400000000 ] - [ -0.0061633000000000, 0.0042527900000000, 0.0014723100000000 ] - [ 0.0011955400000000, -0.0007935000000000, 0.0001149000000000 ] - [ -0.0017515500000000, 0.0006892600000000, 0.0001638700000000 ] - [ 0.0004890000000000, -0.0001769100000000, 0.0002533300000000 ] - [ 0.0000358800000000, -0.0004340600000000, 0.0002147500000000 ] - [ -0.0004977800000000, 0.0001421000000000, -0.0012219700000000 ] - [ 0.0001755700000000, 0.0000614500000000, -0.0002156200000000 ] - [ 0.0000005100000000, 0.0000161800000000, -0.0003465700000000 ] - [ -0.0753347000000000, -0.0450017000000000, 0.0106944800000000 ] - [ 0.0018860200000000, -0.0002697300000000, 0.0000520200000000 ] - [ -0.0002722300000000, -0.0002271700000000, 0.0001844300000000 ] - [ 0.0007318800000000, -0.0000070600000000, 0.0001045200000000 ] - [ -0.0001593400000000, -0.0003846300000000, -0.0001703900000000 ] - [ -0.0005890500000000, -0.0007314600000000, -0.0003402600000000 ] - [ -0.0001552000000000, -0.0003449900000000, -0.0000866800000000 ] - [ -0.0005871600000000, -0.0003910800000000, -0.0001070800000000 ] - [ 0.0013665800000000, -0.0005550500000000, 0.0001505400000000 ] - [ 0.0107334000000000, 0.0079942200000000, -0.0022389200000000 ] - [ 0.0013373200000000, 0.0021967400000000, -0.0000128200000000 ] - [ -0.0003062200000000, 0.0000613300000000, -0.0001466200000000 ] - [ 0.0005330100000000, 0.0001677400000000, -0.0007823000000000 ] - [ 0.0005146600000000, 0.0003960900000000, 0.0010009200000000 ] - [ 0.0002902300000000, 0.0005583000000000, -0.0001786800000000 ] - [ 0.0000403600000000, 0.0006109800000000, 0.0003633400000000 ] - [ -0.0002696100000000, 0.0005604600000000, 0.0023446900000000 ] - [ 0.0003628700000000, -0.0004305300000000, -0.0010879800000000 ] - [ -0.0003036800000000, -0.0000996600000000, 0.0000335100000000 ] - [ 0.0002562800000000, 0.0000582600000000, -0.0007236300000000 ] - [ -0.0026415800000000, 0.0017030700000000, -0.0072824500000000 ] - [ 0.0008597700000000, -0.0003444400000000, 0.0009032900000000 ] - [ -0.0002795900000000, -0.0000526900000000, 0.0001020500000000 ] - [ 0.0002143700000000, 0.0000458100000000, 0.0003163400000000 ] - [ -0.0001451900000000, -0.0007083800000000, -0.0003176600000000 ] - [ 0.0002508300000000, 0.0004831700000000, 0.0008365500000000 ] - [ 0.0002077200000000, 0.0010982400000000, -0.0024563500000000 ] - [ 0.0004455500000000, -0.0001252900000000, 0.0011131500000000 ] - [ 0.0013171400000000, -0.0001276900000000, -0.0004797100000000 ] - [ 0.0043848300000000, 0.0025070700000000, 0.0085464600000000 ] - [ 0.0002150300000000, 0.0003015000000000, -0.0002903000000000 ] - [ -0.0000963400000000, 0.0002607300000000, -0.0001147200000000 ] - [ 0.0046486700000000, 0.0037853500000000, 0.0005226300000000 ] - [ -0.0013413600000000, 0.0009479100000000, -0.0000988500000000 ] - [ 0.0007768100000000, 0.0004292000000000, -0.0001168400000000 ] - [ -0.0009778200000000, -0.0010219000000000, -0.0000762700000000 ] - [ -0.0002519700000000, 0.0002058700000000, 0.0012145300000000 ] - [ 0.0003358700000000, 0.0000661900000000, -0.0012575500000000 ] - [ -0.0000449700000000, -0.0001448300000000, 0.0002015600000000 ] - [ 0.0000362500000000, -0.0001211000000000, -0.0001988800000000 ] - [ -0.0004982600000000, -0.0000768900000000, -0.0025778400000000 ] - [ 0.0001423800000000, -0.0002741900000000, 0.0030672500000000 ] - [ 0.0001518300000000, -0.0001046600000000, -0.0008953700000000 ] - [ 0.0000010100000000, 0.0003639100000000, 0.0014138500000000 ] - [ -0.0049171500000000, 0.0017768000000000, -0.0000957400000000 ] - [ 0.0483530200000000, 0.0257320500000000, -0.0062840700000000 ] - [ -0.0014876000000000, -0.0010101900000000, 0.0001439300000000 ] - [ 0.0012583100000000, -0.0008378700000000, -0.0001730500000000 ] - [ 0.0022530500000000, 0.0005324200000000, -0.0004032100000000 ] - [ -0.0017059000000000, 0.0001800000000000, -0.0010985100000000 ] - [ 0.0001443300000000, -0.0004589100000000, 0.0001928000000000 ] - [ -0.0002953200000000, 0.0000736100000000, -0.0002256800000000 ] - [ -0.0008201800000000, -0.0000823500000000, 0.0005615900000000 ] - [ 0.0023667700000000, 0.0011762500000000, -0.0004718100000000 ] - [ -0.0002511000000000, 0.0001981800000000, 0.0002748000000000 ] - [ 0.0004461200000000, -0.0006750800000000, -0.0005274200000000 ] - [ 0.0006475700000000, 0.0012738900000000, -0.0026827300000000 ] - [ -0.0013723300000000, 0.0001273000000000, 0.0015479700000000 ] - [ 0.0003001300000000, -0.0005797800000000, -0.0001582300000000 ] - [ -0.0000707100000000, -0.0002476500000000, 0.0002692600000000 ] - [ 0.0002110400000000, -0.0011706900000000, 0.0007547200000000 ] - [ -0.0003669300000000, 0.0000122100000000, -0.0003120600000000 ] - [ 0.0009185400000000, 0.0010099600000000, 0.0008855000000000 ] - [ -0.0007704600000000, -0.0003569300000000, -0.0006142200000000 ]- atom: 17 displacement: [ -0.0099999998454942, 0.0000000000000000, -0.0000017578725272 ] forces: - [ -0.0032953400000000, 0.0009462100000000, -0.0007045600000000 ] - [ -0.0096006200000000, 0.0043964600000000, 0.0030216400000000 ] - [ 0.0000787800000000, -0.0000985400000000, -0.0002931700000000 ] - [ 0.0003474700000000, -0.0006293300000000, -0.0003078400000000 ] - [ -0.0004902500000000, 0.0002075700000000, 0.0013614300000000 ] - [ -0.0002815700000000, 0.0005820600000000, -0.0005946700000000 ] - [ -0.0002992200000000, -0.0001239900000000, 0.0007172400000000 ] - [ -0.0002225100000000, -0.0000297300000000, -0.0001124000000000 ] - [ 0.0058762100000000, -0.0044846400000000, -0.0009507000000000 ] - [ -0.0014112400000000, 0.0005948100000000, 0.0003951700000000 ] - [ 0.0015218400000000, -0.0008594800000000, 0.0003508200000000 ] - [ -0.0007029100000000, -0.0000334500000000, 0.0002544900000000 ] - [ 0.0001798800000000, 0.0002222900000000, -0.0007187300000000 ] - [ 0.0007295800000000, -0.0003361400000000, 0.0006972900000000 ] - [ 0.0000392600000000, -0.0002692300000000, -0.0002916600000000 ] - [ 0.0002206000000000, -0.0002147900000000, -0.0001633000000000 ] - [ 0.0733600300000000, 0.0422637100000000, -0.0099592000000000 ] - [ -0.0016598400000000, -0.0006874200000000, 0.0002356700000000 ] - [ 0.0004955600000000, -0.0007249500000000, 0.0001009000000000 ] - [ -0.0005021600000000, -0.0009432800000000, 0.0001802900000000 ] - [ -0.0000691200000000, -0.0005649700000000, -0.0001143800000000 ] - [ 0.0003665700000000, -0.0002221400000000, 0.0000544900000000 ] - [ -0.0000676700000000, -0.0006107000000000, -0.0001977000000000 ] - [ 0.0003666800000000, -0.0005634500000000, -0.0001839700000000 ] - [ -0.0015920500000000, 0.0015166800000000, -0.0004384400000000 ] - [ -0.0108207500000000, -0.0069708700000000, 0.0019348100000000 ] - [ -0.0015605700000000, -0.0012443500000000, -0.0002743000000000 ] - [ 0.0000818600000000, 0.0008939700000000, -0.0001390700000000 ] - [ -0.0003096400000000, 0.0007835000000000, 0.0010658500000000 ] - [ -0.0002854400000000, 0.0005512000000000, -0.0007162300000000 ] - [ -0.0000681600000000, 0.0003999600000000, 0.0004636400000000 ] - [ 0.0001844600000000, 0.0003440300000000, -0.0000761200000000 ] - [ 0.0003439700000000, -0.0007919300000000, -0.0026114400000000 ] - [ -0.0002965200000000, 0.0001904400000000, 0.0008054400000000 ] - [ 0.0003705900000000, -0.0001331000000000, -0.0002897300000000 ] - [ -0.0001908500000000, -0.0002924600000000, 0.0004363200000000 ] - [ 0.0025150500000000, -0.0019596900000000, 0.0075232800000000 ] - [ -0.0009222200000000, 0.0001093000000000, -0.0006314000000000 ] - [ 0.0002155300000000, -0.0001830800000000, 0.0001794100000000 ] - [ -0.0002756200000000, -0.0002850600000000, -0.0000287300000000 ] - [ 0.0000771000000000, 0.0009436500000000, 0.0005760100000000 ] - [ -0.0003144300000000, -0.0002445800000000, -0.0005591300000000 ] - [ -0.0002679500000000, -0.0008659300000000, 0.0027194300000000 ] - [ -0.0005180400000000, 0.0003571000000000, -0.0008476300000000 ] - [ -0.0012476600000000, 0.0003639500000000, 0.0002238500000000 ] - [ -0.0042999600000000, -0.0022499500000000, -0.0087169500000000 ] - [ -0.0001483600000000, -0.0000662200000000, 0.0000221600000000 ] - [ 0.0001607200000000, -0.0000225200000000, -0.0001543000000000 ] - [ -0.0048014000000000, -0.0040394300000000, -0.0005583800000000 ] - [ 0.0013403800000000, -0.0009404000000000, 0.0000974500000000 ] - [ -0.0007798800000000, -0.0004292500000000, 0.0001166100000000 ] - [ 0.0009745400000000, 0.0010119400000000, 0.0000758400000000 ] - [ 0.0002537200000000, -0.0002039100000000, -0.0012167900000000 ] - [ -0.0003327400000000, -0.0000614900000000, 0.0012604500000000 ] - [ 0.0000456400000000, 0.0001424900000000, -0.0002032500000000 ] - [ -0.0000360400000000, 0.0001175900000000, 0.0001996200000000 ] - [ 0.0004999700000000, 0.0000803300000000, 0.0025736100000000 ] - [ -0.0001543500000000, 0.0002705500000000, -0.0030540200000000 ] - [ -0.0001485200000000, 0.0001012900000000, 0.0008889400000000 ] - [ -0.0000018000000000, -0.0003699200000000, -0.0014051700000000 ] - [ 0.0049272600000000, -0.0017864800000000, 0.0000861200000000 ] - [ -0.0461595800000000, -0.0236983700000000, 0.0057662200000000 ] - [ 0.0014843600000000, 0.0010099200000000, -0.0001500800000000 ] - [ -0.0012475600000000, 0.0008193300000000, 0.0001680500000000 ] - [ -0.0025206100000000, -0.0002177600000000, 0.0002818000000000 ] - [ 0.0014979800000000, 0.0000692100000000, 0.0008794100000000 ] - [ -0.0003496600000000, 0.0007047700000000, -0.0004039900000000 ] - [ 0.0000932200000000, 0.0001729000000000, 0.0000147100000000 ] - [ 0.0010250200000000, 0.0003334500000000, -0.0003547700000000 ] - [ -0.0021225800000000, -0.0009645900000000, 0.0007277100000000 ] - [ 0.0004551100000000, 0.0000470200000000, -0.0000658600000000 ] - [ -0.0002403600000000, 0.0009192000000000, 0.0007372100000000 ] - [ -0.0004774300000000, -0.0015071200000000, 0.0028685300000000 ] - [ 0.0015694900000000, -0.0003711000000000, -0.0013270400000000 ] - [ -0.0000979600000000, 0.0003298300000000, 0.0003703300000000 ] - [ 0.0002744000000000, -0.0000016300000000, -0.0000583800000000 ] - [ -0.0004100300000000, 0.0009179200000000, -0.0009615300000000 ] - [ 0.0001647200000000, -0.0002623300000000, 0.0001033100000000 ] - [ -0.0011046800000000, -0.0012662600000000, -0.0011087800000000 ] - [ 0.0005682900000000, 0.0001113800000000, 0.0004083000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0016833700000000, -0.0017994900000000, -0.0001709100000000 ] - [ -0.0011134700000000, -0.0062892600000000, -0.0002163900000000 ] - [ -0.0001630700000000, 0.0009640700000000, -0.0002193500000000 ] - [ -0.0003196400000000, 0.0016518300000000, -0.0000859700000000 ] - [ 0.0000677300000000, 0.0003823700000000, 0.0001744800000000 ] - [ -0.0000903800000000, 0.0001637600000000, 0.0003715200000000 ] - [ -0.0000822000000000, 0.0004099000000000, 0.0000724100000000 ] - [ -0.0000899300000000, 0.0003769400000000, 0.0003502200000000 ] - [ 0.0013487600000000, 0.0106057200000000, 0.0010026300000000 ] - [ 0.0003000200000000, -0.0004245900000000, 0.0002051100000000 ] - [ -0.0016713800000000, 0.0035955300000000, 0.0003898400000000 ] - [ 0.0000734600000000, 0.0000719200000000, 0.0002449200000000 ] - [ -0.0001885100000000, -0.0011217000000000, -0.0000063300000000 ] - [ 0.0001781900000000, -0.0013148000000000, -0.0008018100000000 ] - [ 0.0002519800000000, 0.0005090100000000, -0.0003184000000000 ] - [ 0.0002330200000000, 0.0006966500000000, -0.0003112300000000 ] - [ -0.0439942900000000, -0.0554316800000000, 0.0033659000000000 ] - [ 0.0003195300000000, -0.0010385300000000, 0.0001219200000000 ] - [ 0.0003618700000000, 0.0009045000000000, 0.0000952000000000 ] - [ 0.0005813600000000, 0.0002118900000000, 0.0001015700000000 ] - [ -0.0002491700000000, -0.0002934400000000, -0.0003125100000000 ] - [ -0.0002015000000000, -0.0002321800000000, 0.0002781400000000 ] - [ -0.0001997400000000, -0.0002971700000000, 0.0000957000000000 ] - [ 0.0001439800000000, -0.0002340500000000, -0.0007408900000000 ] - [ -0.0011508100000000, 0.0000549700000000, -0.0002789100000000 ] - [ 0.0073754800000000, 0.0061437100000000, -0.0016029600000000 ] - [ 0.0016024100000000, 0.0024886300000000, -0.0000123800000000 ] - [ -0.0005206200000000, 0.0009381600000000, -0.0000560300000000 ] - [ 0.0004196500000000, -0.0004443400000000, -0.0000518600000000 ] - [ 0.0001920200000000, -0.0003457500000000, 0.0000641400000000 ] - [ 0.0000320200000000, 0.0010785700000000, 0.0000295600000000 ] - [ -0.0000205200000000, 0.0009902700000000, 0.0002916100000000 ] - [ 0.0005711700000000, -0.0001317000000000, 0.0025946800000000 ] - [ 0.0000367500000000, -0.0004827100000000, -0.0006378800000000 ] - [ -0.0002690600000000, 0.0003815600000000, -0.0004857800000000 ] - [ 0.0002092000000000, 0.0002575000000000, -0.0002006900000000 ] - [ 0.0009824500000000, -0.0002772400000000, -0.0063332700000000 ] - [ 0.0001107400000000, -0.0004504800000000, 0.0002790500000000 ] - [ -0.0001742000000000, 0.0005772500000000, 0.0003971100000000 ] - [ 0.0001459700000000, 0.0001986000000000, 0.0002285600000000 ] - [ -0.0002685900000000, 0.0006033000000000, 0.0004351800000000 ] - [ 0.0002249200000000, 0.0004318300000000, 0.0004832500000000 ] - [ 0.0007947100000000, 0.0004447400000000, -0.0022779900000000 ] - [ -0.0006238400000000, -0.0000145100000000, 0.0003402900000000 ] - [ -0.0002057700000000, -0.0004324400000000, -0.0004642900000000 ] - [ 0.0032550100000000, -0.0019114200000000, 0.0052016100000000 ] - [ 0.0002041200000000, 0.0005355900000000, -0.0002778200000000 ] - [ -0.0001733500000000, 0.0009815800000000, -0.0003895900000000 ] - [ 0.0045397900000000, 0.0076386500000000, 0.0008388700000000 ] - [ 0.0001549900000000, 0.0004383400000000, -0.0000994000000000 ] - [ 0.0010405200000000, -0.0013709700000000, 0.0001788400000000 ] - [ -0.0006623100000000, -0.0009095000000000, -0.0000741100000000 ] - [ 0.0000370200000000, 0.0006511100000000, 0.0006201000000000 ] - [ 0.0000430100000000, 0.0007487100000000, -0.0005922700000000 ] - [ -0.0000095900000000, -0.0005669200000000, -0.0000320000000000 ] - [ 0.0000082500000000, -0.0006731900000000, 0.0000671900000000 ] - [ 0.0000162100000000, 0.0008066000000000, -0.0015757800000000 ] - [ -0.0003205400000000, 0.0009777100000000, 0.0023655400000000 ] - [ 0.0001141500000000, -0.0009679400000000, -0.0000213400000000 ] - [ -0.0001047900000000, -0.0013880500000000, -0.0002269200000000 ] - [ -0.0003793300000000, 0.0023312100000000, 0.0003044600000000 ] - [ 0.0252796100000000, 0.0323922500000000, -0.0048922400000000 ] - [ -0.0012014200000000, -0.0018628200000000, 0.0001511300000000 ] - [ 0.0015427300000000, -0.0041188300000000, -0.0004244800000000 ] - [ -0.0012645500000000, 0.0040197800000000, 0.0018782600000000 ] - [ -0.0008280100000000, 0.0006655300000000, -0.0005768200000000 ] - [ -0.0002039000000000, -0.0010169300000000, 0.0003184200000000 ] - [ -0.0000012000000000, -0.0003615000000000, -0.0001197300000000 ] - [ -0.0004124100000000, 0.0005041900000000, 0.0002651500000000 ] - [ 0.0018688600000000, 0.0009107600000000, 0.0016773300000000 ] - [ 0.0001448100000000, -0.0002595700000000, 0.0001995800000000 ] - [ -0.0001790200000000, -0.0012296500000000, -0.0006591700000000 ] - [ 0.0007851500000000, 0.0020715200000000, 0.0001986400000000 ] - [ -0.0005959000000000, 0.0007773600000000, 0.0006153000000000 ] - [ 0.0001200900000000, -0.0010567300000000, -0.0001817900000000 ] - [ 0.0001180500000000, -0.0006694000000000, 0.0001092300000000 ] - [ -0.0002340800000000, -0.0014126800000000, 0.0008132500000000 ] - [ -0.0001236000000000, -0.0003677500000000, -0.0001657200000000 ] - [ 0.0013313600000000, -0.0004033000000000, -0.0016935900000000 ] - [ -0.0005537800000000, 0.0000191200000000, -0.0002273000000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0014637900000000, 0.0020203700000000, -0.0003371100000000 ] - [ 0.0012927800000000, 0.0064960400000000, -0.0002840000000000 ] - [ 0.0003833700000000, -0.0007690100000000, -0.0002921300000000 ] - [ 0.0005383500000000, -0.0014463400000000, -0.0004234000000000 ] - [ -0.0002847800000000, -0.0001803900000000, 0.0003307200000000 ] - [ -0.0001314200000000, 0.0000305600000000, 0.0001417500000000 ] - [ -0.0001331200000000, -0.0002031100000000, 0.0004342200000000 ] - [ -0.0001310000000000, -0.0001772700000000, 0.0001590000000000 ] - [ -0.0015239100000000, -0.0106175400000000, -0.0004862900000000 ] - [ -0.0005165000000000, 0.0002211400000000, 0.0003031900000000 ] - [ 0.0014550700000000, -0.0038169700000000, 0.0001221500000000 ] - [ -0.0002918300000000, -0.0002784000000000, 0.0002626700000000 ] - [ 0.0004062200000000, 0.0009211200000000, -0.0005015800000000 ] - [ 0.0000474700000000, 0.0011287400000000, 0.0002832800000000 ] - [ -0.0000376700000000, -0.0007200200000000, -0.0001906400000000 ] - [ -0.0000148200000000, -0.0009016100000000, -0.0001964100000000 ] - [ 0.0432525100000000, 0.0541110900000000, -0.0028085800000000 ] - [ -0.0000932500000000, 0.0000862000000000, 0.0001630800000000 ] - [ -0.0001396700000000, -0.0018621200000000, 0.0001890600000000 ] - [ -0.0003551400000000, -0.0011667800000000, 0.0001824900000000 ] - [ 0.0000212900000000, -0.0006602100000000, 0.0000260700000000 ] - [ -0.0000237000000000, -0.0007258200000000, -0.0005637400000000 ] - [ -0.0000244100000000, -0.0006570900000000, -0.0003834100000000 ] - [ -0.0003713300000000, -0.0007196000000000, 0.0004573100000000 ] - [ 0.0009292700000000, 0.0008946500000000, -0.0000072800000000 ] - [ -0.0075879200000000, -0.0051514800000000, 0.0013147000000000 ] - [ -0.0018407000000000, -0.0015497100000000, -0.0002758900000000 ] - [ 0.0003046500000000, 0.0000179900000000, -0.0002319100000000 ] - [ -0.0001967100000000, 0.0014037700000000, 0.0003361000000000 ] - [ 0.0000376300000000, 0.0013032100000000, 0.0002236300000000 ] - [ 0.0001926300000000, -0.0001243700000000, 0.0002549400000000 ] - [ 0.0002484300000000, -0.0000401000000000, -0.0000057300000000 ] - [ -0.0005087400000000, -0.0000947000000000, -0.0028826900000000 ] - [ 0.0000278700000000, 0.0002489600000000, 0.0003639400000000 ] - [ 0.0003334000000000, -0.0006180100000000, 0.0002221000000000 ] - [ -0.0001451100000000, -0.0004952500000000, -0.0000829300000000 ] - [ -0.0010563300000000, 0.0000122700000000, 0.0065835100000000 ] - [ -0.0001720400000000, 0.0002158900000000, -0.0000041300000000 ] - [ 0.0001116200000000, -0.0008170300000000, -0.0001249600000000 ] - [ -0.0002088600000000, -0.0004381300000000, 0.0000561100000000 ] - [ 0.0002002300000000, -0.0003745800000000, -0.0001730200000000 ] - [ -0.0002877200000000, -0.0001976300000000, -0.0002095800000000 ] - [ -0.0008642500000000, -0.0002057200000000, 0.0025552000000000 ] - [ 0.0005609500000000, 0.0002499100000000, -0.0000776000000000 ] - [ 0.0002772000000000, 0.0006698400000000, 0.0002000800000000 ] - [ -0.0032130200000000, 0.0021135900000000, -0.0054717700000000 ] - [ -0.0001413900000000, -0.0003023200000000, 0.0000090800000000 ] - [ 0.0002406600000000, -0.0007485800000000, 0.0001231800000000 ] - [ -0.0048747100000000, -0.0080145900000000, -0.0009025800000000 ] - [ -0.0001546600000000, -0.0004428700000000, 0.0001001300000000 ] - [ -0.0010339400000000, 0.0013745100000000, -0.0001787800000000 ] - [ 0.0006601700000000, 0.0009112800000000, 0.0000738100000000 ] - [ -0.0000365800000000, -0.0006516800000000, -0.0006222900000000 ] - [ -0.0000426000000000, -0.0007486700000000, 0.0005954800000000 ] - [ 0.0000097100000000, 0.0005679200000000, 0.0000318600000000 ] - [ -0.0000087300000000, 0.0006737900000000, -0.0000699400000000 ] - [ -0.0000170000000000, -0.0008169200000000, 0.0015798900000000 ] - [ 0.0003139700000000, -0.0009960700000000, -0.0023725400000000 ] - [ -0.0001107400000000, 0.0009781300000000, 0.0000218100000000 ] - [ 0.0001036400000000, 0.0013982500000000, 0.0002303200000000 ] - [ 0.0003692600000000, -0.0023335900000000, -0.0003127900000000 ] - [ -0.0238927700000000, -0.0318148200000000, 0.0046326900000000 ] - [ 0.0012108700000000, 0.0018720100000000, -0.0001559300000000 ] - [ -0.0015554800000000, 0.0041361200000000, 0.0004280800000000 ] - [ 0.0009918200000000, -0.0037296800000000, -0.0019967800000000 ] - [ 0.0006262800000000, -0.0004165100000000, 0.0003643000000000 ] - [ 0.0000026200000000, 0.0012696500000000, -0.0005348500000000 ] - [ -0.0002041700000000, 0.0006107300000000, -0.0000916700000000 ] - [ 0.0006174200000000, -0.0002598100000000, -0.0000559800000000 ] - [ -0.0016468300000000, -0.0007094800000000, -0.0014416300000000 ] - [ 0.0000591200000000, 0.0005102400000000, 0.0000095400000000 ] - [ 0.0003798200000000, 0.0014785000000000, 0.0008629900000000 ] - [ -0.0005986300000000, -0.0023109500000000, -0.0000160600000000 ] - [ 0.0007986000000000, -0.0010237500000000, -0.0004049100000000 ] - [ 0.0000841100000000, 0.0008122200000000, 0.0003965000000000 ] - [ 0.0000834200000000, 0.0004231800000000, 0.0001011400000000 ] - [ 0.0000294400000000, 0.0011671600000000, -0.0010183000000000 ] - [ -0.0000788200000000, 0.0001232800000000, -0.0000447500000000 ] - [ -0.0015405300000000, 0.0001469600000000, 0.0014905000000000 ] - [ 0.0003534700000000, -0.0002699900000000, 0.0000179200000000 ]- atom: 17 displacement: [ -0.0057438456262812, 0.0000000000000000, 0.0081858559370081 ] forces: - [ -0.0014323400000000, 0.0005614100000000, -0.0010011700000000 ] - [ -0.0080494900000000, 0.0032792700000000, 0.0003003600000000 ] - [ 0.0001113900000000, -0.0000180200000000, -0.0003206800000000 ] - [ 0.0002608600000000, -0.0004792000000000, -0.0004038500000000 ] - [ -0.0007761800000000, 0.0002562600000000, 0.0015342200000000 ] - [ 0.0001600700000000, 0.0000164900000000, 0.0002602200000000 ] - [ -0.0006504200000000, -0.0003199000000000, 0.0008382800000000 ] - [ 0.0001530700000000, 0.0002097200000000, 0.0002399500000000 ] - [ 0.0041003900000000, -0.0029048100000000, -0.0027624100000000 ] - [ -0.0009139600000000, 0.0003176900000000, 0.0002616800000000 ] - [ 0.0007977000000000, -0.0007631300000000, -0.0003342700000000 ] - [ -0.0004700400000000, -0.0000588200000000, 0.0002401700000000 ] - [ 0.0002466100000000, 0.0002839600000000, 0.0000183600000000 ] - [ -0.0000095800000000, -0.0009125400000000, 0.0018338700000000 ] - [ 0.0000332500000000, -0.0003011200000000, -0.0001872900000000 ] - [ 0.0002037900000000, -0.0000923000000000, -0.0001366800000000 ] - [ 0.0507626100000000, 0.0265341800000000, -0.0225136700000000 ] - [ -0.0009813200000000, -0.0006148800000000, 0.0001133900000000 ] - [ 0.0003653100000000, -0.0006586300000000, -0.0000149500000000 ] - [ -0.0002710500000000, -0.0007775300000000, 0.0001630900000000 ] - [ -0.0000439000000000, -0.0007235300000000, 0.0001538200000000 ] - [ 0.0001967700000000, 0.0001625200000000, 0.0003600200000000 ] - [ -0.0001102100000000, -0.0004154800000000, 0.0001057700000000 ] - [ 0.0000022700000000, -0.0008723900000000, 0.0002215100000000 ] - [ -0.0007182400000000, 0.0009610000000000, -0.0009674500000000 ] - [ -0.0079948100000000, -0.0050098000000000, 0.0016875800000000 ] - [ -0.0008327600000000, -0.0003993300000000, -0.0002747800000000 ] - [ -0.0000036600000000, 0.0007890100000000, -0.0003090700000000 ] - [ -0.0008888200000000, 0.0008116500000000, 0.0012214100000000 ] - [ 0.0005886500000000, 0.0005851500000000, 0.0002175200000000 ] - [ -0.0002556600000000, 0.0005268600000000, 0.0005014300000000 ] - [ 0.0003342600000000, 0.0002779900000000, 0.0000549800000000 ] - [ 0.0009841800000000, 0.0005417200000000, -0.0001734400000000 ] - [ -0.0002673600000000, 0.0000544400000000, 0.0009685900000000 ] - [ 0.0003493700000000, -0.0003550000000000, -0.0001414800000000 ] - [ -0.0001272100000000, -0.0002057700000000, 0.0004834700000000 ] - [ -0.0023291300000000, -0.0051787400000000, 0.0080066200000000 ] - [ -0.0004285600000000, 0.0000107300000000, -0.0001994400000000 ] - [ 0.0000810900000000, -0.0000138200000000, -0.0000194400000000 ] - [ -0.0001347100000000, -0.0002259800000000, 0.0001136800000000 ] - [ -0.0000672200000000, 0.0012745800000000, 0.0005337700000000 ] - [ -0.0001028100000000, -0.0000840900000000, -0.0001437200000000 ] - [ -0.0008579900000000, -0.0012182500000000, 0.0020137600000000 ] - [ 0.0003442600000000, 0.0002661900000000, 0.0000317100000000 ] - [ -0.0014664200000000, 0.0001989300000000, -0.0002122800000000 ] - [ 0.0025635600000000, 0.0016611700000000, -0.0053753300000000 ] - [ -0.0001443300000000, 0.0000061400000000, -0.0000786400000000 ] - [ 0.0001508700000000, -0.0000932100000000, -0.0003172600000000 ] - [ -0.0018836600000000, -0.0011764200000000, 0.0012260300000000 ] - [ 0.0008950800000000, -0.0006803600000000, 0.0001868800000000 ] - [ -0.0005521600000000, -0.0002033300000000, 0.0004960000000000 ] - [ 0.0006976000000000, 0.0007281600000000, 0.0000770400000000 ] - [ 0.0007421300000000, -0.0000702600000000, -0.0017398500000000 ] - [ -0.0008450700000000, -0.0003236500000000, -0.0002670600000000 ] - [ 0.0001578900000000, 0.0000430100000000, -0.0002265900000000 ] - [ -0.0001635200000000, 0.0002243500000000, -0.0000085400000000 ] - [ -0.0007716900000000, -0.0005042700000000, -0.0003706200000000 ] - [ 0.0013156900000000, 0.0012233400000000, -0.0035783300000000 ] - [ -0.0003288000000000, 0.0005229400000000, 0.0000779500000000 ] - [ 0.0003656200000000, -0.0008600100000000, -0.0016775000000000 ] - [ 0.0027593400000000, -0.0009342900000000, 0.0008351900000000 ] - [ -0.0313620000000000, -0.0173190100000000, 0.0155099400000000 ] - [ 0.0008170700000000, 0.0005657900000000, -0.0000398100000000 ] - [ -0.0008370900000000, 0.0006647100000000, 0.0006984500000000 ] - [ -0.0025171700000000, 0.0008218700000000, 0.0029703900000000 ] - [ 0.0005324800000000, 0.0000242000000000, 0.0004281900000000 ] - [ -0.0001647600000000, 0.0006273400000000, -0.0001573700000000 ] - [ -0.0000744200000000, 0.0002063900000000, -0.0000681400000000 ] - [ 0.0009406900000000, 0.0003027000000000, -0.0002058500000000 ] - [ -0.0021590000000000, 0.0004896600000000, 0.0007550000000000 ] - [ 0.0004965600000000, 0.0000342400000000, -0.0000222300000000 ] - [ -0.0002759300000000, 0.0003902700000000, 0.0006089400000000 ] - [ -0.0019418900000000, -0.0002548400000000, 0.0010470600000000 ] - [ 0.0014943900000000, -0.0003561300000000, -0.0012059000000000 ] - [ -0.0000858700000000, 0.0000767700000000, 0.0002985800000000 ] - [ 0.0002722700000000, -0.0000255800000000, -0.0000865000000000 ] - [ -0.0000712000000000, 0.0010893100000000, -0.0007280400000000 ] - [ -0.0000992000000000, -0.0001690600000000, -0.0000509700000000 ] - [ 0.0001769200000000, -0.0020085200000000, -0.0013694600000000 ] - [ 0.0000075400000000, -0.0000401100000000, -0.0000048000000000 ]- atom: 17 displacement: [ 0.0057438456262812, 0.0000000000000000, -0.0081858559370081 ] forces: - [ 0.0016540700000000, -0.0003575300000000, 0.0004868000000000 ] - [ 0.0083518200000000, -0.0031006900000000, -0.0007959500000000 ] - [ 0.0001099300000000, 0.0002182400000000, -0.0001898900000000 ] - [ -0.0000478000000000, 0.0006909300000000, -0.0001014800000000 ] - [ 0.0005583300000000, -0.0000430100000000, -0.0010188200000000 ] - [ -0.0003794400000000, 0.0001809900000000, 0.0002527700000000 ] - [ 0.0004322500000000, 0.0005215100000000, -0.0003288800000000 ] - [ -0.0003730500000000, -0.0000097900000000, 0.0002709200000000 ] - [ -0.0043493200000000, 0.0026559900000000, 0.0032731400000000 ] - [ 0.0006955000000000, -0.0005197100000000, 0.0002470000000000 ] - [ -0.0010274200000000, 0.0005815000000000, 0.0008452600000000 ] - [ 0.0002552200000000, -0.0001515900000000, 0.0002676200000000 ] - [ -0.0000351500000000, -0.0004936000000000, -0.0005236600000000 ] - [ 0.0002368400000000, 0.0007062800000000, -0.0023313400000000 ] - [ 0.0001795800000000, 0.0000911100000000, -0.0003197800000000 ] - [ 0.0000187100000000, -0.0001065800000000, -0.0003719700000000 ] - [ -0.0515641900000000, -0.0286256500000000, 0.0226000000000000 ] - [ 0.0012075300000000, -0.0003396400000000, 0.0001729100000000 ] - [ -0.0001402700000000, -0.0002956500000000, 0.0002991100000000 ] - [ 0.0005005500000000, -0.0001736900000000, 0.0001213800000000 ] - [ -0.0001898000000000, -0.0002251200000000, -0.0004390800000000 ] - [ -0.0004147900000000, -0.0011108100000000, -0.0006407700000000 ] - [ -0.0001173600000000, -0.0005387300000000, -0.0003900700000000 ] - [ -0.0002213200000000, -0.0000867400000000, -0.0005086600000000 ] - [ 0.0004963200000000, -0.0000066500000000, 0.0006737500000000 ] - [ 0.0077988900000000, 0.0059724900000000, -0.0019987600000000 ] - [ 0.0006144900000000, 0.0013588200000000, -0.0000116300000000 ] - [ -0.0002212900000000, 0.0001646300000000, 0.0000246300000000 ] - [ 0.0011111600000000, 0.0001381300000000, -0.0009333500000000 ] - [ -0.0003564000000000, 0.0003662500000000, 0.0000691000000000 ] - [ 0.0004778800000000, 0.0004317300000000, -0.0002141100000000 ] - [ -0.0001061300000000, 0.0006743000000000, 0.0002312500000000 ] - [ -0.0009206100000000, -0.0007729700000000, -0.0000929200000000 ] - [ 0.0003328600000000, -0.0002938900000000, -0.0012407900000000 ] - [ -0.0002847700000000, 0.0001204700000000, -0.0001185400000000 ] - [ 0.0001923000000000, -0.0000287500000000, -0.0007616000000000 ] - [ 0.0023012300000000, 0.0050295300000000, -0.0078370200000000 ] - [ 0.0003689800000000, -0.0002463200000000, 0.0004745000000000 ] - [ -0.0001450700000000, -0.0002242400000000, 0.0003007000000000 ] - [ 0.0000745100000000, -0.0000136000000000, 0.0001738400000000 ] - [ 0.0000006000000000, -0.0010260300000000, -0.0002703600000000 ] - [ 0.0000386200000000, 0.0003197200000000, 0.0004173700000000 ] - [ 0.0007878700000000, 0.0014383100000000, -0.0017467500000000 ] - [ -0.0004110200000000, -0.0000323900000000, 0.0002362800000000 ] - [ 0.0015212900000000, 0.0000354700000000, -0.0000606400000000 ] - [ -0.0025372300000000, -0.0014532100000000, 0.0050856600000000 ] - [ 0.0002080000000000, 0.0002294200000000, -0.0001930700000000 ] - [ -0.0000863000000000, 0.0003293200000000, 0.0000467100000000 ] - [ 0.0018773800000000, 0.0011597800000000, -0.0012357500000000 ] - [ -0.0008944200000000, 0.0006825600000000, -0.0001886100000000 ] - [ 0.0005481800000000, 0.0002044600000000, -0.0004913400000000 ] - [ -0.0006971500000000, -0.0007307100000000, -0.0000784700000000 ] - [ -0.0007345400000000, 0.0000715100000000, 0.0017410500000000 ] - [ 0.0008361200000000, 0.0003240800000000, 0.0002683200000000 ] - [ -0.0001557600000000, -0.0000439900000000, 0.0002260700000000 ] - [ 0.0001618800000000, -0.0002260700000000, 0.0000087100000000 ] - [ 0.0007758000000000, 0.0005024200000000, 0.0003639600000000 ] - [ -0.0013190800000000, -0.0012065000000000, 0.0035675800000000 ] - [ 0.0003360100000000, -0.0005210600000000, -0.0000783300000000 ] - [ -0.0003725100000000, 0.0008400400000000, 0.0016686700000000 ] - [ -0.0027596200000000, 0.0009347000000000, -0.0008268500000000 ] - [ 0.0324820100000000, 0.0183156800000000, -0.0154183700000000 ] - [ -0.0008195300000000, -0.0005677500000000, 0.0000408200000000 ] - [ 0.0008448800000000, -0.0006716700000000, -0.0007001400000000 ] - [ 0.0021422600000000, -0.0004075100000000, -0.0029564600000000 ] - [ -0.0007316600000000, 0.0002238500000000, -0.0006416000000000 ] - [ -0.0000395000000000, -0.0003802200000000, -0.0000503200000000 ] - [ -0.0001282500000000, 0.0000413400000000, -0.0001422900000000 ] - [ -0.0007335200000000, -0.0000513900000000, 0.0004178800000000 ] - [ 0.0023630200000000, -0.0002536900000000, -0.0005234100000000 ] - [ -0.0002893700000000, 0.0002102500000000, 0.0002336000000000 ] - [ 0.0004771700000000, -0.0001423200000000, -0.0003957500000000 ] - [ 0.0021275900000000, 0.0000214700000000, -0.0008647800000000 ] - [ -0.0012951300000000, 0.0001088500000000, 0.0014135900000000 ] - [ 0.0002892200000000, -0.0003270600000000, -0.0000871800000000 ] - [ -0.0000696000000000, -0.0002226400000000, 0.0002956500000000 ] - [ -0.0001289200000000, -0.0013423000000000, 0.0005154300000000 ] - [ -0.0001047600000000, -0.0000800000000000, -0.0001591000000000 ] - [ -0.0003707300000000, 0.0017629800000000, 0.0011524200000000 ] - [ -0.0002140400000000, -0.0002076400000000, -0.0002058400000000 ]- atom: 33 displacement: [ 0.0099999998454942, 0.0000000000000000, 0.0000017578725272 ] forces: - [ 0.0008860400000000, -0.0010272100000000, -0.0015721000000000 ] - [ 0.0005835300000000, 0.0010692600000000, 0.0007951600000000 ] - [ 0.0000324300000000, 0.0002874800000000, -0.0003351200000000 ] - [ 0.0003259300000000, -0.0002282800000000, -0.0001338400000000 ] - [ 0.0000724800000000, 0.0002670400000000, 0.0001857800000000 ] - [ -0.0002876100000000, -0.0002382000000000, 0.0003466300000000 ] - [ 0.0008850500000000, -0.0000382700000000, -0.0004628800000000 ] - [ 0.0012783600000000, 0.0044925400000000, 0.0041742400000000 ] - [ -0.0003202700000000, 0.0002214800000000, 0.0004298200000000 ] - [ 0.0000968900000000, -0.0003539400000000, 0.0001370700000000 ] - [ -0.0002792700000000, -0.0006320000000000, 0.0013985900000000 ] - [ 0.0001035200000000, -0.0000385600000000, -0.0000432600000000 ] - [ -0.0029651400000000, -0.0000095900000000, -0.0033575700000000 ] - [ 0.0007848400000000, 0.0001155100000000, -0.0002609200000000 ] - [ -0.0001619600000000, -0.0002174300000000, -0.0002883100000000 ] - [ 0.0003215300000000, 0.0000015900000000, -0.0002376800000000 ] - [ -0.0001983200000000, 0.0000625800000000, 0.0010907600000000 ] - [ 0.0004424400000000, -0.0004727000000000, 0.0000089300000000 ] - [ -0.0002260500000000, -0.0007789100000000, 0.0002922100000000 ] - [ 0.0003394700000000, -0.0002980200000000, 0.0001044100000000 ] - [ -0.0003628000000000, -0.0003324000000000, -0.0001773900000000 ] - [ 0.0001330000000000, -0.0006541800000000, -0.0000989200000000 ] - [ -0.0027136800000000, -0.0014922400000000, -0.0047820100000000 ] - [ 0.0007822200000000, -0.0006219100000000, -0.0000068600000000 ] - [ -0.0002213000000000, 0.0002431800000000, -0.0002630500000000 ] - [ 0.0001704600000000, 0.0007342000000000, -0.0000302200000000 ] - [ 0.0001293800000000, 0.0013061800000000, -0.0009795000000000 ] - [ 0.0003687700000000, -0.0001216500000000, 0.0006624900000000 ] - [ 0.0014010200000000, 0.0007182100000000, -0.0007900400000000 ] - [ 0.0044390000000000, -0.0027389100000000, 0.0062585600000000 ] - [ 0.0002955800000000, 0.0003031500000000, 0.0000535500000000 ] - [ -0.0000164700000000, 0.0006850400000000, 0.0001982800000000 ] - [ -0.0266524900000000, 0.0006769300000000, -0.0161934100000000 ] - [ 0.0012797200000000, -0.0001122400000000, 0.0000064800000000 ] - [ -0.0001447900000000, -0.0001293300000000, -0.0001760200000000 ] - [ 0.0001765100000000, -0.0001452800000000, -0.0001292000000000 ] - [ -0.0000165100000000, 0.0008852700000000, 0.0005386200000000 ] - [ 0.0002863900000000, -0.0004268700000000, -0.0000396500000000 ] - [ -0.0000164600000000, -0.0014636600000000, 0.0007325300000000 ] - [ 0.0002871400000000, 0.0003367200000000, -0.0001213900000000 ] - [ -0.0000317400000000, 0.0001178000000000, 0.0000799400000000 ] - [ -0.0000328700000000, 0.0001107800000000, 0.0002339600000000 ] - [ 0.0001423100000000, 0.0001171000000000, -0.0003724400000000 ] - [ 0.0012664300000000, 0.0004808900000000, 0.0040221700000000 ] - [ 0.0000202700000000, 0.0001024300000000, -0.0007113700000000 ] - [ 0.0002374400000000, 0.0000207800000000, 0.0007356700000000 ] - [ 0.0000112100000000, 0.0001434100000000, -0.0006569400000000 ] - [ 0.0002397900000000, 0.0000898700000000, 0.0006558000000000 ] - [ 0.0021000100000000, 0.0001749700000000, -0.0025475500000000 ] - [ -0.0007099100000000, -0.0000205600000000, -0.0006377600000000 ] - [ 0.0001946100000000, 0.0000376400000000, 0.0000823400000000 ] - [ -0.0001859700000000, -0.0000002600000000, -0.0000722200000000 ] - [ -0.0001224600000000, -0.0007273900000000, 0.0006026600000000 ] - [ -0.0006000600000000, 0.0007491800000000, -0.0003153900000000 ] - [ -0.0000621900000000, 0.0007174700000000, 0.0005666300000000 ] - [ -0.0005558600000000, -0.0005622200000000, -0.0003108000000000 ] - [ 0.0163415100000000, 0.0008041900000000, 0.0115438900000000 ] - [ -0.0025722900000000, -0.0000310600000000, 0.0008127800000000 ] - [ 0.0005570000000000, 0.0000961800000000, -0.0001521100000000 ] - [ -0.0004727400000000, 0.0000077400000000, 0.0001172700000000 ] - [ -0.0007377800000000, 0.0011073500000000, 0.0009478500000000 ] - [ -0.0002959900000000, -0.0014902500000000, -0.0016671700000000 ] - [ -0.0005398800000000, -0.0008136500000000, 0.0009023700000000 ] - [ -0.0002439500000000, 0.0015347800000000, -0.0017678300000000 ] - [ -0.0000379000000000, 0.0000937900000000, -0.0000677200000000 ] - [ 0.0000289600000000, 0.0002906100000000, -0.0002938100000000 ] - [ -0.0000306900000000, 0.0001341500000000, -0.0000281200000000 ] - [ 0.0001471900000000, -0.0001520500000000, -0.0004118900000000 ] - [ 0.0000722200000000, 0.0000454400000000, 0.0009613300000000 ] - [ -0.0005282400000000, 0.0000635000000000, -0.0010068400000000 ] - [ 0.0001384800000000, 0.0001382900000000, 0.0002441000000000 ] - [ 0.0000537500000000, 0.0001353200000000, -0.0000887900000000 ] - [ 0.0021800300000000, -0.0007694100000000, 0.0003235400000000 ] - [ -0.0004844000000000, -0.0003009900000000, 0.0000923800000000 ] - [ 0.0013125600000000, -0.0005683700000000, 0.0003787000000000 ] - [ -0.0004549900000000, 0.0001020100000000, 0.0000911300000000 ] - [ -0.0000466000000000, -0.0001515700000000, -0.0000441700000000 ] - [ -0.0001777400000000, -0.0000725600000000, -0.0001013100000000 ] - [ 0.0058286900000000, -0.0008887800000000, 0.0003747200000000 ] - [ -0.0032667800000000, -0.0007011000000000, 0.0005502000000000 ]- atom: 33 displacement: [ -0.0099999998454942, 0.0000000000000000, -0.0000017578725272 ] forces: - [ -0.0006694400000000, 0.0012400900000000, 0.0010717400000000 ] - [ -0.0003633400000000, -0.0008522000000000, -0.0012923700000000 ] - [ 0.0001910600000000, -0.0000904600000000, -0.0001758000000000 ] - [ -0.0001079000000000, 0.0004319200000000, -0.0003738100000000 ] - [ -0.0002910500000000, -0.0000618800000000, 0.0003212400000000 ] - [ 0.0000674500000000, 0.0004351500000000, 0.0001667100000000 ] - [ -0.0010953200000000, 0.0002377700000000, 0.0009597200000000 ] - [ -0.0014791900000000, -0.0043129400000000, -0.0037022000000000 ] - [ 0.0000977200000000, -0.0004213100000000, 0.0000796300000000 ] - [ -0.0003163000000000, 0.0001541600000000, 0.0003738300000000 ] - [ 0.0000452400000000, 0.0004360900000000, -0.0008820100000000 ] - [ -0.0003203800000000, -0.0001691000000000, 0.0005559000000000 ] - [ 0.0031465200000000, -0.0002213100000000, 0.0028722300000000 ] - [ -0.0005580400000000, -0.0003082900000000, -0.0002530300000000 ] - [ 0.0003764400000000, 0.0000097600000000, -0.0002201400000000 ] - [ -0.0001001200000000, -0.0002029200000000, -0.0002724100000000 ] - [ 0.0004134600000000, -0.0010184100000000, -0.0008035700000000 ] - [ -0.0002181200000000, -0.0004820600000000, 0.0002811300000000 ] - [ 0.0004466800000000, -0.0001781900000000, -0.0000068500000000 ] - [ -0.0001101200000000, -0.0006543900000000, 0.0001820500000000 ] - [ 0.0001335900000000, -0.0006195700000000, -0.0001089200000000 ] - [ -0.0003561400000000, -0.0002990500000000, -0.0001868000000000 ] - [ 0.0024498900000000, 0.0005380900000000, 0.0044838400000000 ] - [ -0.0010032400000000, -0.0003364400000000, -0.0002832300000000 ] - [ -0.0000015900000000, 0.0007119500000000, -0.0000259500000000 ] - [ -0.0003890100000000, 0.0002258400000000, -0.0002556100000000 ] - [ -0.0003492900000000, -0.0003536700000000, 0.0006951700000000 ] - [ -0.0005881100000000, 0.0010667600000000, -0.0009379600000000 ] - [ -0.0011709000000000, 0.0002418800000000, 0.0010631100000000 ] - [ -0.0042398200000000, 0.0037267400000000, -0.0060681000000000 ] - [ -0.0000718200000000, 0.0006514700000000, 0.0002311900000000 ] - [ 0.0002442200000000, 0.0002675100000000, 0.0000888900000000 ] - [ 0.0261294100000000, -0.0008355300000000, 0.0159493100000000 ] - [ -0.0012105200000000, -0.0001221000000000, -0.0002836400000000 ] - [ 0.0002102800000000, -0.0001045500000000, -0.0000829800000000 ] - [ -0.0001116300000000, -0.0000907300000000, -0.0001520300000000 ] - [ -0.0000529600000000, -0.0011136400000000, -0.0002709500000000 ] - [ -0.0003480100000000, 0.0001938700000000, 0.0003151700000000 ] - [ -0.0000525300000000, 0.0012159300000000, -0.0004539900000000 ] - [ -0.0003469800000000, -0.0005774000000000, 0.0004061300000000 ] - [ -0.0000362100000000, 0.0001170200000000, 0.0001804500000000 ] - [ -0.0000312300000000, 0.0001242100000000, 0.0000391900000000 ] - [ -0.0002097700000000, 0.0001157600000000, 0.0006240200000000 ] - [ -0.0013221300000000, -0.0002396600000000, -0.0036681700000000 ] - [ 0.0000453800000000, 0.0001327000000000, 0.0004491200000000 ] - [ -0.0001719400000000, 0.0002158100000000, -0.0010051600000000 ] - [ 0.0000525800000000, 0.0000910000000000, 0.0003861000000000 ] - [ -0.0001728000000000, 0.0001440600000000, -0.0009193300000000 ] - [ -0.0020710100000000, -0.0001743700000000, 0.0025259000000000 ] - [ 0.0007039800000000, 0.0000198400000000, 0.0006241900000000 ] - [ -0.0001933300000000, -0.0000369300000000, -0.0000808700000000 ] - [ 0.0001849300000000, -0.0000005500000000, 0.0000709600000000 ] - [ 0.0001295200000000, 0.0007244100000000, -0.0005978200000000 ] - [ 0.0005970800000000, -0.0007512400000000, 0.0003144700000000 ] - [ 0.0000684000000000, -0.0007152600000000, -0.0005621000000000 ] - [ 0.0005520300000000, 0.0005622900000000, 0.0003095700000000 ] - [ -0.0161795300000000, -0.0008069000000000, -0.0115744800000000 ] - [ 0.0025552500000000, 0.0000280800000000, -0.0007933200000000 ] - [ -0.0005527600000000, -0.0000943500000000, 0.0001525100000000 ] - [ 0.0004694900000000, -0.0000089800000000, -0.0001161800000000 ] - [ 0.0007360500000000, -0.0011130000000000, -0.0009522700000000 ] - [ 0.0003064200000000, 0.0014787200000000, 0.0016572800000000 ] - [ 0.0005381000000000, 0.0008183400000000, -0.0009050700000000 ] - [ 0.0002506900000000, -0.0015191900000000, 0.0017577700000000 ] - [ -0.0001640800000000, 0.0001531800000000, -0.0001405000000000 ] - [ -0.0002337400000000, -0.0000384500000000, 0.0000775900000000 ] - [ -0.0001706900000000, 0.0001146400000000, -0.0001812200000000 ] - [ -0.0003512300000000, 0.0003955600000000, 0.0001965900000000 ] - [ 0.0001375100000000, 0.0002034200000000, -0.0007508000000000 ] - [ 0.0007242600000000, 0.0001847200000000, 0.0012132000000000 ] - [ 0.0000667900000000, 0.0001095500000000, -0.0000341200000000 ] - [ 0.0001476600000000, 0.0001127200000000, 0.0002978700000000 ] - [ -0.0019692700000000, 0.0005270900000000, -0.0001067700000000 ] - [ 0.0006835600000000, 0.0000486600000000, 0.0001172200000000 ] - [ -0.0011087900000000, 0.0003090300000000, -0.0001632400000000 ] - [ 0.0006533400000000, -0.0003449600000000, 0.0001185100000000 ] - [ -0.0001547800000000, -0.0000971800000000, -0.0001650100000000 ] - [ -0.0000247900000000, -0.0001759700000000, -0.0001088700000000 ] - [ -0.0055835400000000, 0.0005709500000000, -0.0005294200000000 ] - [ 0.0030685300000000, 0.0004563700000000, -0.0007624000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008337400000000, -0.0003191800000000, 0.0005930900000000 ] - [ 0.0005510500000000, -0.0006095800000000, -0.0003387300000000 ] - [ 0.0002211300000000, 0.0006793800000000, -0.0003856600000000 ] - [ -0.0001368700000000, 0.0006676400000000, -0.0002260300000000 ] - [ 0.0001183900000000, 0.0004666200000000, 0.0002280200000000 ] - [ -0.0002258800000000, 0.0015209100000000, -0.0005853300000000 ] - [ -0.0004158000000000, -0.0002013900000000, 0.0003136600000000 ] - [ 0.0038054300000000, 0.0017510400000000, 0.0052744100000000 ] - [ -0.0000133200000000, 0.0003909600000000, 0.0005544100000000 ] - [ -0.0003411100000000, 0.0002897600000000, 0.0003238600000000 ] - [ -0.0005343500000000, -0.0001472900000000, -0.0005127100000000 ] - [ -0.0000122000000000, -0.0003368400000000, 0.0002947000000000 ] - [ 0.0004690200000000, -0.0009179500000000, -0.0062712300000000 ] - [ -0.0001098900000000, -0.0005457900000000, -0.0001852900000000 ] - [ 0.0002975200000000, 0.0009088500000000, -0.0001802700000000 ] - [ 0.0002994400000000, 0.0003347600000000, -0.0002948200000000 ] - [ 0.0007838100000000, -0.0005015700000000, 0.0014253900000000 ] - [ -0.0002067300000000, -0.0008493200000000, 0.0001407900000000 ] - [ 0.0001273500000000, 0.0000225900000000, -0.0001342500000000 ] - [ 0.0002852300000000, -0.0001022000000000, 0.0001592800000000 ] - [ -0.0001784400000000, 0.0002223900000000, -0.0003179900000000 ] - [ -0.0002758900000000, -0.0001594200000000, -0.0001299400000000 ] - [ -0.0019404700000000, -0.0006116000000000, 0.0047899100000000 ] - [ 0.0001197000000000, -0.0008133600000000, -0.0001422700000000 ] - [ -0.0009436900000000, 0.0009688300000000, 0.0006883500000000 ] - [ 0.0002636400000000, 0.0007995700000000, -0.0001360600000000 ] - [ 0.0008753600000000, 0.0008096200000000, -0.0010752500000000 ] - [ -0.0003463300000000, 0.0003524200000000, -0.0001303200000000 ] - [ 0.0003564700000000, -0.0000738200000000, 0.0002149400000000 ] - [ -0.0022523300000000, -0.0015602700000000, -0.0034324400000000 ] - [ -0.0000787700000000, 0.0009030100000000, 0.0001504500000000 ] - [ -0.0000349700000000, 0.0013470500000000, 0.0003025800000000 ] - [ 0.0007966600000000, -0.0202716500000000, -0.0055979000000000 ] - [ 0.0000375000000000, -0.0003704600000000, -0.0001014900000000 ] - [ 0.0000226200000000, 0.0009989200000000, -0.0000852300000000 ] - [ 0.0000042000000000, 0.0001132700000000, -0.0001303900000000 ] - [ 0.0013130700000000, 0.0005737300000000, 0.0008394400000000 ] - [ -0.0004913500000000, -0.0000280400000000, 0.0001624200000000 ] - [ -0.0010273700000000, 0.0005709100000000, -0.0004783500000000 ] - [ 0.0002792000000000, -0.0000290100000000, 0.0000675200000000 ] - [ -0.0000348800000000, 0.0003796600000000, 0.0002053400000000 ] - [ -0.0000397400000000, 0.0005279200000000, 0.0000505200000000 ] - [ -0.0000331700000000, -0.0001256400000000, 0.0000409500000000 ] - [ 0.0003381200000000, 0.0004226400000000, 0.0016012400000000 ] - [ 0.0000488500000000, 0.0000259100000000, -0.0000158800000000 ] - [ 0.0001313400000000, 0.0000464100000000, 0.0000723700000000 ] - [ 0.0000072900000000, 0.0003284900000000, -0.0001575500000000 ] - [ 0.0000607900000000, 0.0003536600000000, -0.0002002000000000 ] - [ 0.0001687400000000, 0.0019068400000000, -0.0008569400000000 ] - [ 0.0000517300000000, 0.0004655700000000, -0.0000770200000000 ] - [ -0.0000221100000000, -0.0008731100000000, -0.0001049700000000 ] - [ 0.0000072400000000, -0.0004097200000000, 0.0000154500000000 ] - [ -0.0008283700000000, -0.0003371700000000, 0.0004459200000000 ] - [ 0.0005639600000000, -0.0001258400000000, 0.0002488600000000 ] - [ 0.0006398600000000, -0.0006209500000000, -0.0002806400000000 ] - [ -0.0006012800000000, -0.0004282500000000, -0.0001343300000000 ] - [ 0.0007910600000000, 0.0142392500000000, 0.0037092300000000 ] - [ 0.0000668600000000, 0.0010954600000000, -0.0000790600000000 ] - [ -0.0001869100000000, -0.0026849000000000, 0.0002560300000000 ] - [ 0.0000102900000000, -0.0009695600000000, -0.0000273500000000 ] - [ 0.0013787700000000, -0.0000738400000000, -0.0006420100000000 ] - [ -0.0016759400000000, -0.0003331700000000, -0.0012811300000000 ] - [ -0.0008851700000000, -0.0007305100000000, 0.0003139000000000 ] - [ 0.0008730900000000, -0.0009033500000000, 0.0009197800000000 ] - [ -0.0000864400000000, 0.0000759400000000, -0.0004773600000000 ] - [ -0.0000188400000000, -0.0000637500000000, 0.0003287700000000 ] - [ -0.0001045200000000, 0.0000453900000000, 0.0001349400000000 ] - [ -0.0000814800000000, -0.0002769300000000, -0.0006428100000000 ] - [ 0.0001765100000000, 0.0009716400000000, -0.0000180800000000 ] - [ 0.0000129200000000, 0.0008431900000000, 0.0001033100000000 ] - [ 0.0000938400000000, -0.0003496800000000, 0.0001036000000000 ] - [ 0.0000882900000000, -0.0003509300000000, 0.0001116600000000 ] - [ -0.0000348700000000, 0.0036305600000000, 0.0001565400000000 ] - [ 0.0000536400000000, 0.0000246300000000, 0.0001740600000000 ] - [ -0.0002774500000000, -0.0032712100000000, 0.0005493300000000 ] - [ 0.0001634300000000, -0.0002747500000000, 0.0000469400000000 ] - [ -0.0002588300000000, -0.0008312300000000, -0.0000959300000000 ] - [ 0.0000395300000000, -0.0007517500000000, -0.0000942600000000 ] - [ -0.0006781900000000, 0.0019534900000000, -0.0000667000000000 ] - [ -0.0005452400000000, 0.0012061500000000, 0.0000122000000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010494300000000, 0.0005140000000000, -0.0010987500000000 ] - [ -0.0003269500000000, 0.0008063100000000, -0.0001692900000000 ] - [ 0.0000010200000000, -0.0004838500000000, -0.0001236600000000 ] - [ 0.0003547700000000, -0.0004582400000000, -0.0002806200000000 ] - [ -0.0003363900000000, -0.0002627100000000, 0.0002791900000000 ] - [ -0.0000019900000000, -0.0013151800000000, 0.0010855200000000 ] - [ 0.0001967200000000, 0.0004070600000000, 0.0001941000000000 ] - [ -0.0040688400000000, -0.0015476000000000, -0.0048252900000000 ] - [ -0.0002045300000000, -0.0005908700000000, -0.0000427700000000 ] - [ 0.0001168800000000, -0.0004854200000000, 0.0001874600000000 ] - [ 0.0003049600000000, -0.0000340300000000, 0.0010303900000000 ] - [ -0.0002088900000000, 0.0001380500000000, 0.0002159400000000 ] - [ -0.0002521400000000, 0.0006790600000000, 0.0057176000000000 ] - [ 0.0003361900000000, 0.0003523200000000, -0.0003270500000000 ] - [ -0.0000781500000000, -0.0011092400000000, -0.0003323000000000 ] - [ -0.0000759600000000, -0.0005283000000000, -0.0002163600000000 ] - [ -0.0005650400000000, -0.0004630600000000, -0.0011294800000000 ] - [ 0.0004204200000000, -0.0001135700000000, 0.0001489300000000 ] - [ 0.0000964200000000, -0.0009764300000000, 0.0004221000000000 ] - [ -0.0000622300000000, -0.0008515800000000, 0.0001272000000000 ] - [ -0.0000462200000000, -0.0011731700000000, 0.0000284500000000 ] - [ 0.0000546900000000, -0.0007958400000000, -0.0001562300000000 ] - [ 0.0017139700000000, -0.0003136000000000, -0.0051062900000000 ] - [ -0.0003414900000000, -0.0001418300000000, -0.0001447300000000 ] - [ 0.0007085800000000, -0.0000088400000000, -0.0009635300000000 ] - [ -0.0004698700000000, 0.0001661800000000, -0.0001518800000000 ] - [ -0.0010973000000000, 0.0001534100000000, 0.0007932500000000 ] - [ 0.0001320200000000, 0.0006121300000000, -0.0001560400000000 ] - [ -0.0001353800000000, 0.0010285500000000, 0.0000696600000000 ] - [ 0.0024976800000000, 0.0024693200000000, 0.0037096700000000 ] - [ 0.0002971200000000, 0.0000591800000000, 0.0001347700000000 ] - [ 0.0002562000000000, -0.0003892000000000, -0.0000180600000000 ] - [ -0.0007243700000000, 0.0195302400000000, 0.0051412800000000 ] - [ 0.0000284900000000, 0.0001339300000000, -0.0001719300000000 ] - [ 0.0000462100000000, -0.0012276400000000, -0.0001716700000000 ] - [ 0.0000604600000000, -0.0003484100000000, -0.0001500300000000 ] - [ -0.0013670600000000, -0.0008062100000000, -0.0005678000000000 ] - [ 0.0004224000000000, -0.0002079100000000, 0.0001074200000000 ] - [ 0.0009718400000000, -0.0008095400000000, 0.0007597100000000 ] - [ -0.0003430200000000, -0.0002082400000000, 0.0002168000000000 ] - [ -0.0000343800000000, -0.0001437800000000, 0.0000529300000000 ] - [ -0.0000259100000000, -0.0002910900000000, 0.0002133600000000 ] - [ -0.0000343600000000, 0.0003603900000000, 0.0002157700000000 ] - [ -0.0003803000000000, -0.0001848400000000, -0.0012413600000000 ] - [ 0.0000182000000000, 0.0002076400000000, -0.0002394900000000 ] - [ -0.0000629300000000, 0.0001891000000000, -0.0003384900000000 ] - [ 0.0000591300000000, -0.0000904600000000, -0.0001067400000000 ] - [ 0.0000071500000000, -0.0001144200000000, -0.0000659000000000 ] - [ -0.0001573000000000, -0.0018938500000000, 0.0008012200000000 ] - [ -0.0000501300000000, -0.0004617300000000, 0.0000712600000000 ] - [ 0.0000216600000000, 0.0008696800000000, 0.0000998300000000 ] - [ -0.0000074200000000, 0.0004078100000000, -0.0000151400000000 ] - [ 0.0008265200000000, 0.0003425800000000, -0.0004420200000000 ] - [ -0.0005633800000000, 0.0001342600000000, -0.0002465000000000 ] - [ -0.0006406000000000, 0.0006175900000000, 0.0002826000000000 ] - [ 0.0006017000000000, 0.0004255300000000, 0.0001339900000000 ] - [ -0.0007349200000000, -0.0141501500000000, -0.0034619700000000 ] - [ -0.0000673300000000, -0.0010914100000000, 0.0000836000000000 ] - [ 0.0001874300000000, 0.0026734400000000, -0.0002492500000000 ] - [ -0.0000104400000000, 0.0009619700000000, 0.0000351600000000 ] - [ -0.0013622800000000, 0.0000858700000000, 0.0006306500000000 ] - [ 0.0016615500000000, 0.0003413900000000, 0.0012683900000000 ] - [ 0.0008890600000000, 0.0007271900000000, -0.0003227900000000 ] - [ -0.0008818900000000, 0.0008876600000000, -0.0009315900000000 ] - [ -0.0001173100000000, 0.0001747000000000, 0.0002631800000000 ] - [ -0.0001843700000000, 0.0003193700000000, -0.0005398800000000 ] - [ -0.0000984500000000, 0.0002007700000000, -0.0003475800000000 ] - [ -0.0001219900000000, 0.0005168100000000, 0.0004317700000000 ] - [ 0.0000323100000000, -0.0007189700000000, 0.0002245400000000 ] - [ 0.0001822500000000, -0.0005924100000000, 0.0001030600000000 ] - [ 0.0001107400000000, 0.0005954300000000, 0.0001059400000000 ] - [ 0.0001146000000000, 0.0005971500000000, 0.0000981300000000 ] - [ 0.0001794500000000, -0.0035359700000000, 0.0000942200000000 ] - [ 0.0001488800000000, -0.0002671100000000, 0.0000364200000000 ] - [ 0.0004860100000000, 0.0030354700000000, -0.0003386000000000 ] - [ 0.0000394700000000, 0.0000258400000000, 0.0001626000000000 ] - [ 0.0000514800000000, 0.0005814500000000, -0.0001139600000000 ] - [ -0.0002375600000000, 0.0005017000000000, -0.0001157200000000 ] - [ 0.0004611200000000, -0.0021894300000000, -0.0001392300000000 ] - [ 0.0003338800000000, -0.0014543200000000, -0.0002180900000000 ]- atom: 33 displacement: [ -0.0057438456262812, 0.0000000000000000, 0.0081858559370081 ] forces: - [ -0.0028173900000000, 0.0024912800000000, 0.0011508600000000 ] - [ 0.0007206200000000, -0.0005439300000000, -0.0004008800000000 ] - [ -0.0000507400000000, -0.0001368500000000, -0.0001978300000000 ] - [ 0.0003264100000000, 0.0000236600000000, -0.0002697500000000 ] - [ -0.0003312100000000, -0.0000382000000000, 0.0002916000000000 ] - [ -0.0000812600000000, 0.0003149400000000, -0.0003118100000000 ] - [ -0.0007862400000000, -0.0000632000000000, 0.0005533500000000 ] - [ 0.0038263000000000, 0.0037485100000000, -0.0030006400000000 ] - [ 0.0001518800000000, 0.0000952200000000, 0.0003039900000000 ] - [ -0.0006065000000000, 0.0002646800000000, 0.0005429800000000 ] - [ 0.0019766300000000, -0.0016166700000000, 0.0007017000000000 ] - [ -0.0009943600000000, 0.0002841300000000, 0.0009922100000000 ] - [ -0.0021255000000000, -0.0071690100000000, 0.0061808700000000 ] - [ 0.0001750900000000, -0.0000981100000000, -0.0000628900000000 ] - [ 0.0002580000000000, 0.0004474400000000, -0.0004759400000000 ] - [ 0.0001582100000000, -0.0001386400000000, -0.0001502600000000 ] - [ 0.0023192600000000, 0.0014568400000000, 0.0009739600000000 ] - [ -0.0008531200000000, -0.0008905700000000, 0.0007822800000000 ] - [ 0.0004371900000000, -0.0005934000000000, 0.0001319700000000 ] - [ -0.0004910300000000, -0.0006286600000000, 0.0004551400000000 ] - [ -0.0000027100000000, -0.0007733300000000, -0.0003040700000000 ] - [ -0.0001110600000000, -0.0004464300000000, -0.0001004200000000 ] - [ -0.0046630700000000, 0.0053483400000000, 0.0061495000000000 ] - [ 0.0000050400000000, -0.0005133100000000, -0.0001184600000000 ] - [ -0.0004103600000000, 0.0008601900000000, 0.0000678300000000 ] - [ 0.0002982100000000, 0.0006159700000000, -0.0000897500000000 ] - [ -0.0023692500000000, -0.0019846700000000, 0.0007309800000000 ] - [ 0.0004138300000000, 0.0009916400000000, -0.0001450900000000 ] - [ -0.0009216300000000, 0.0006128200000000, 0.0004008300000000 ] - [ 0.0047040900000000, -0.0020363600000000, -0.0036374300000000 ] - [ -0.0001224800000000, 0.0006962000000000, 0.0001623300000000 ] - [ 0.0002042600000000, 0.0005690000000000, -0.0000586700000000 ] - [ 0.0023787400000000, -0.0048360500000000, -0.0778258100000000 ] - [ -0.0005669300000000, -0.0000910400000000, 0.0002093800000000 ] - [ 0.0000968600000000, -0.0000766000000000, -0.0005115000000000 ] - [ -0.0000424800000000, -0.0000928400000000, -0.0001330400000000 ] - [ 0.0004371900000000, -0.0001889600000000, -0.0004635900000000 ] - [ -0.0004248800000000, 0.0001235900000000, -0.0000912400000000 ] - [ 0.0002847400000000, 0.0000796700000000, -0.0005690300000000 ] - [ -0.0003562200000000, -0.0004059200000000, -0.0000368600000000 ] - [ -0.0000752700000000, 0.0001812800000000, 0.0003256300000000 ] - [ 0.0000482800000000, 0.0000559300000000, 0.0000460200000000 ] - [ -0.0005432400000000, 0.0000451300000000, 0.0030311100000000 ] - [ 0.0023732000000000, 0.0010756100000000, 0.0108868500000000 ] - [ -0.0004335600000000, 0.0000386800000000, 0.0008050300000000 ] - [ 0.0006250900000000, 0.0000067900000000, 0.0003034000000000 ] - [ -0.0003832200000000, 0.0001236400000000, 0.0006295800000000 ] - [ 0.0005576000000000, 0.0001889400000000, 0.0001951300000000 ] - [ -0.0024115400000000, -0.0005525800000000, 0.0103859200000000 ] - [ 0.0003491600000000, 0.0001039200000000, -0.0010966200000000 ] - [ -0.0000579900000000, -0.0001109800000000, -0.0000630100000000 ] - [ 0.0000484200000000, -0.0000242400000000, -0.0001277900000000 ] - [ 0.0009002700000000, 0.0009803100000000, 0.0001084800000000 ] - [ -0.0002822600000000, 0.0002432500000000, 0.0002500900000000 ] - [ 0.0008145200000000, -0.0010465300000000, 0.0000798800000000 ] - [ -0.0004500700000000, -0.0001938000000000, 0.0002024000000000 ] - [ -0.0001189200000000, 0.0028607600000000, 0.0443461200000000 ] - [ 0.0008544500000000, -0.0001047200000000, -0.0016846100000000 ] - [ -0.0004479200000000, -0.0003348900000000, 0.0008041600000000 ] - [ 0.0002623100000000, -0.0000486600000000, -0.0002371300000000 ] - [ 0.0025560600000000, -0.0017325700000000, -0.0013910000000000 ] - [ -0.0025013800000000, -0.0007411800000000, 0.0000954200000000 ] - [ 0.0025202900000000, 0.0011496700000000, -0.0011213200000000 ] - [ -0.0019286100000000, 0.0007212200000000, 0.0003503200000000 ] - [ -0.0000241200000000, -0.0002842400000000, -0.0006676400000000 ] - [ -0.0003881100000000, 0.0011383800000000, -0.0007455100000000 ] - [ -0.0001068200000000, 0.0006600700000000, -0.0007415800000000 ] - [ -0.0002390500000000, -0.0011235400000000, -0.0008384800000000 ] - [ 0.0020840800000000, 0.0003717500000000, -0.0016575900000000 ] - [ -0.0015684100000000, 0.0001983300000000, -0.0005504000000000 ] - [ 0.0002779700000000, 0.0000803500000000, -0.0001022700000000 ] - [ -0.0000681600000000, 0.0000672800000000, 0.0000428100000000 ] - [ -0.0005920700000000, -0.0007982900000000, 0.0022229000000000 ] - [ 0.0003106700000000, -0.0000335600000000, 0.0000863600000000 ] - [ -0.0002655400000000, 0.0009327100000000, 0.0013892200000000 ] - [ 0.0003094800000000, -0.0002217900000000, 0.0000602200000000 ] - [ -0.0001880200000000, -0.0001810900000000, 0.0000437200000000 ] - [ -0.0000019500000000, -0.0002130400000000, 0.0000208400000000 ] - [ -0.0044100800000000, 0.0005301100000000, 0.0014883700000000 ] - [ 0.0025503500000000, 0.0003301900000000, 0.0009981700000000 ]- atom: 33 displacement: [ 0.0057438456262812, 0.0000000000000000, -0.0081858559370081 ] forces: - [ 0.0030158700000000, -0.0022616800000000, -0.0016542100000000 ] - [ -0.0005079800000000, 0.0007477700000000, -0.0001130400000000 ] - [ 0.0002779200000000, 0.0003274500000000, -0.0003155500000000 ] - [ -0.0001111000000000, 0.0001839200000000, -0.0002390000000000 ] - [ 0.0001135500000000, 0.0002430100000000, 0.0002170900000000 ] - [ -0.0001414800000000, -0.0001199900000000, 0.0008282900000000 ] - [ 0.0005658300000000, 0.0002664000000000, -0.0000398700000000 ] - [ -0.0040352000000000, -0.0035440800000000, 0.0035691600000000 ] - [ -0.0003725500000000, -0.0002972200000000, 0.0002031400000000 ] - [ 0.0003865600000000, -0.0004606200000000, -0.0000336800000000 ] - [ -0.0021974800000000, 0.0014219800000000, -0.0001980700000000 ] - [ 0.0007784400000000, -0.0004946800000000, -0.0004862300000000 ] - [ 0.0023555100000000, 0.0070551600000000, -0.0067625000000000 ] - [ 0.0000534600000000, -0.0000910400000000, -0.0004470900000000 ] - [ -0.0000446300000000, -0.0006579100000000, -0.0000289100000000 ] - [ 0.0000638400000000, -0.0000614700000000, -0.0003587000000000 ] - [ -0.0020915300000000, -0.0024063900000000, -0.0006962200000000 ] - [ 0.0010740700000000, -0.0000629900000000, -0.0004972400000000 ] - [ -0.0002161100000000, -0.0003638400000000, 0.0001509200000000 ] - [ 0.0007161100000000, -0.0003277300000000, -0.0001709000000000 ] - [ -0.0002255600000000, -0.0001770700000000, 0.0000205200000000 ] - [ -0.0001087300000000, -0.0005091800000000, -0.0001845600000000 ] - [ 0.0044880500000000, -0.0063933000000000, -0.0065216200000000 ] - [ -0.0002247300000000, -0.0004457400000000, -0.0001665600000000 ] - [ 0.0001933100000000, 0.0000994200000000, -0.0003602000000000 ] - [ -0.0005128500000000, 0.0003465100000000, -0.0001997300000000 ] - [ 0.0021405500000000, 0.0029240000000000, -0.0010190400000000 ] - [ -0.0006349300000000, -0.0000339200000000, -0.0001459800000000 ] - [ 0.0011372000000000, 0.0003446600000000, -0.0001074900000000 ] - [ -0.0044498900000000, 0.0029882800000000, 0.0039825600000000 ] - [ 0.0003426900000000, 0.0002618900000000, 0.0001249200000000 ] - [ 0.0000214400000000, 0.0003851900000000, 0.0003472000000000 ] - [ -0.0016337500000000, 0.0048164400000000, 0.0787918200000000 ] - [ 0.0006294200000000, -0.0001447000000000, -0.0004827200000000 ] - [ -0.0000301200000000, -0.0001560200000000, 0.0002586700000000 ] - [ 0.0001071600000000, -0.0001433500000000, -0.0001497700000000 ] - [ -0.0005120500000000, -0.0000533200000000, 0.0007239400000000 ] - [ 0.0003624000000000, -0.0003558900000000, 0.0003604000000000 ] - [ -0.0003545900000000, -0.0003090300000000, 0.0008424000000000 ] - [ 0.0002950700000000, 0.0001641300000000, 0.0003233400000000 ] - [ 0.0000073800000000, 0.0000534800000000, -0.0000680200000000 ] - [ -0.0001135600000000, 0.0001807200000000, 0.0002278500000000 ] - [ 0.0004745100000000, 0.0001869100000000, -0.0027388300000000 ] - [ -0.0024318600000000, -0.0008459600000000, -0.0106992600000000 ] - [ 0.0005022800000000, 0.0002008700000000, -0.0010641500000000 ] - [ -0.0005614000000000, 0.0002312200000000, -0.0005769500000000 ] - [ 0.0004492900000000, 0.0001085000000000, -0.0008971800000000 ] - [ -0.0004927500000000, 0.0000456700000000, -0.0004635600000000 ] - [ 0.0023269100000000, 0.0005045000000000, -0.0097094800000000 ] - [ -0.0003445000000000, -0.0001036000000000, 0.0011026400000000 ] - [ 0.0000567100000000, 0.0001126000000000, 0.0000655500000000 ] - [ -0.0000466900000000, 0.0000238500000000, 0.0001284800000000 ] - [ -0.0008980000000000, -0.0009799300000000, -0.0001164100000000 ] - [ 0.0002778000000000, -0.0002414200000000, -0.0002508900000000 ] - [ -0.0008134200000000, 0.0010484800000000, -0.0000874300000000 ] - [ 0.0004467100000000, 0.0001941400000000, -0.0002032300000000 ] - [ -0.0006928100000000, -0.0030489300000000, -0.0462079000000000 ] - [ -0.0008550500000000, 0.0000994900000000, 0.0016661000000000 ] - [ 0.0004541400000000, 0.0003382100000000, -0.0008120800000000 ] - [ -0.0002614900000000, 0.0000471400000000, 0.0002395500000000 ] - [ -0.0025492000000000, 0.0017118300000000, 0.0013867700000000 ] - [ 0.0025017100000000, 0.0007412800000000, -0.0000802000000000 ] - [ -0.0025153200000000, -0.0011321200000000, 0.0011176000000000 ] - [ 0.0019325200000000, -0.0007203300000000, -0.0003369400000000 ] - [ -0.0001804700000000, 0.0005272200000000, 0.0004567100000000 ] - [ 0.0001884400000000, -0.0008943900000000, 0.0005336700000000 ] - [ -0.0000980400000000, -0.0004047700000000, 0.0005274400000000 ] - [ 0.0000386100000000, 0.0013779800000000, 0.0006281900000000 ] - [ -0.0018800300000000, -0.0001248200000000, 0.0018661600000000 ] - [ 0.0017683000000000, 0.0000475500000000, 0.0007583000000000 ] - [ -0.0000728600000000, 0.0001678800000000, 0.0003111900000000 ] - [ 0.0002703500000000, 0.0001808800000000, 0.0001677800000000 ] - [ 0.0007850700000000, 0.0005689900000000, -0.0020025100000000 ] - [ -0.0001049200000000, -0.0002136900000000, 0.0001240900000000 ] - [ 0.0004613800000000, -0.0011945300000000, -0.0011699900000000 ] - [ -0.0001043600000000, -0.0000250000000000, 0.0001500600000000 ] - [ -0.0000135500000000, -0.0000659500000000, -0.0002539200000000 ] - [ -0.0002010000000000, -0.0000343800000000, -0.0002294900000000 ] - [ 0.0043287400000000, -0.0007978800000000, -0.0016612600000000 ] - [ -0.0027527900000000, -0.0005766900000000, -0.0011939700000000 ]- atom: 49 displacement: [ 0.0099999998454942, 0.0000000000000000, 0.0000017578725272 ] forces: - [ 0.0064899500000000, -0.0026961100000000, 0.0011330300000000 ] - [ -0.0012152800000000, -0.0004031400000000, -0.0000770700000000 ] - [ 0.0004450400000000, -0.0008499900000000, -0.0003864300000000 ] - [ -0.0006618100000000, 0.0010659200000000, -0.0000433400000000 ] - [ -0.0001370400000000, 0.0001028300000000, 0.0003389000000000 ] - [ -0.0000681300000000, 0.0000949600000000, 0.0001545100000000 ] - [ -0.0003758900000000, 0.0000183400000000, 0.0007207500000000 ] - [ 0.0002776600000000, 0.0002327700000000, -0.0002641500000000 ] - [ 0.0002272600000000, -0.0010511500000000, 0.0001224600000000 ] - [ -0.0008798600000000, 0.0008604000000000, 0.0004646700000000 ] - [ 0.0066123000000000, -0.0032118500000000, 0.0017174900000000 ] - [ -0.0014273500000000, -0.0006013600000000, 0.0004300800000000 ] - [ -0.0001579000000000, -0.0001881800000000, 0.0002085200000000 ] - [ 0.0005041300000000, 0.0000361500000000, -0.0007711900000000 ] - [ 0.0000781100000000, -0.0001060000000000, -0.0001696300000000 ] - [ 0.0001524200000000, -0.0001088100000000, -0.0003528800000000 ] - [ 0.0049059100000000, 0.0043603000000000, 0.0011799100000000 ] - [ -0.0012217000000000, -0.0003236600000000, 0.0002950700000000 ] - [ 0.0008860100000000, 0.0005592800000000, 0.0000170300000000 ] - [ -0.0008549300000000, -0.0011338800000000, 0.0003083300000000 ] - [ -0.0001585800000000, -0.0004654500000000, 0.0000136200000000 ] - [ -0.0000764400000000, -0.0004848600000000, -0.0003122900000000 ] - [ -0.0003617500000000, -0.0005142700000000, 0.0005754400000000 ] - [ 0.0002236900000000, -0.0005201900000000, -0.0009298900000000 ] - [ 0.0006561000000000, 0.0015117200000000, -0.0002674300000000 ] - [ -0.0010771300000000, -0.0001790500000000, 0.0000228600000000 ] - [ 0.0045359000000000, 0.0050532900000000, 0.0008570600000000 ] - [ -0.0014458400000000, 0.0006351300000000, 0.0000087600000000 ] - [ -0.0001431800000000, 0.0004412900000000, 0.0008658400000000 ] - [ 0.0004445900000000, 0.0004333700000000, -0.0006465500000000 ] - [ 0.0000670800000000, 0.0004876900000000, 0.0003001200000000 ] - [ 0.0001492800000000, 0.0004670000000000, -0.0000273400000000 ] - [ 0.0021005700000000, 0.0000441100000000, -0.0015686400000000 ] - [ -0.0006690800000000, -0.0000676800000000, -0.0002082800000000 ] - [ 0.0002234500000000, -0.0001384400000000, -0.0000656200000000 ] - [ -0.0001505200000000, -0.0001105800000000, -0.0002134900000000 ] - [ -0.0000989700000000, -0.0007591000000000, 0.0010807200000000 ] - [ -0.0005838900000000, 0.0004827500000000, -0.0007914800000000 ] - [ -0.0001586100000000, 0.0007098200000000, 0.0011481200000000 ] - [ -0.0006283400000000, -0.0006819300000000, -0.0006127100000000 ] - [ 0.0001565100000000, 0.0000967900000000, 0.0001987800000000 ] - [ -0.0002137500000000, 0.0001258400000000, 0.0000662000000000 ] - [ 0.0020579500000000, 0.0002801900000000, -0.0012977100000000 ] - [ -0.0007370300000000, 0.0001678300000000, 0.0000552700000000 ] - [ -0.0000954200000000, 0.0009431300000000, 0.0008716500000000 ] - [ -0.0005643800000000, -0.0004466300000000, -0.0008946200000000 ] - [ -0.0000364900000000, -0.0005212100000000, 0.0008075800000000 ] - [ -0.0005195900000000, 0.0007200000000000, -0.0010671100000000 ] - [ -0.0362999300000000, -0.0025060600000000, -0.0004528600000000 ] - [ 0.0013668600000000, 0.0000331600000000, -0.0000016700000000 ] - [ -0.0006221600000000, -0.0000180200000000, -0.0000662500000000 ] - [ 0.0005265400000000, 0.0000081800000000, 0.0000403100000000 ] - [ 0.0000688500000000, -0.0000489200000000, -0.0006867300000000 ] - [ 0.0000272000000000, 0.0000459600000000, 0.0007132400000000 ] - [ 0.0000691000000000, -0.0000497000000000, -0.0006872900000000 ] - [ 0.0000273700000000, 0.0000449300000000, 0.0007128300000000 ] - [ -0.0006183400000000, -0.0001062100000000, -0.0007742600000000 ] - [ -0.0006270900000000, -0.0001120000000000, -0.0008115800000000 ] - [ 0.0000032500000000, 0.0000050500000000, 0.0000284300000000 ] - [ 0.0000030500000000, 0.0000031700000000, 0.0000270500000000 ] - [ 0.0033007600000000, -0.0052765300000000, -0.0005854200000000 ] - [ 0.0034236400000000, 0.0041306500000000, -0.0004655600000000 ] - [ 0.0034314000000000, 0.0041184800000000, -0.0004686600000000 ] - [ 0.0033041200000000, -0.0052942700000000, -0.0005808600000000 ] - [ -0.0013921000000000, 0.0002367600000000, 0.0000604900000000 ] - [ 0.0004962800000000, 0.0001021000000000, -0.0001475500000000 ] - [ -0.0019075300000000, 0.0001443800000000, -0.0000165600000000 ] - [ 0.0005276100000000, 0.0000982500000000, -0.0001290500000000 ] - [ 0.0025076100000000, 0.0000088900000000, -0.0026006600000000 ] - [ 0.0025992600000000, 0.0005140400000000, 0.0031646600000000 ] - [ 0.0001128600000000, 0.0001507500000000, -0.0001934100000000 ] - [ 0.0001266700000000, 0.0000683200000000, 0.0004123000000000 ] - [ -0.0017021500000000, -0.0001180400000000, 0.0002041700000000 ] - [ 0.0007312300000000, -0.0001485400000000, 0.0000795700000000 ] - [ -0.0011895400000000, -0.0000019000000000, 0.0002765100000000 ] - [ 0.0006990900000000, -0.0001462700000000, 0.0000617100000000 ] - [ -0.0000926500000000, -0.0000968200000000, -0.0004029800000000 ] - [ -0.0000747000000000, -0.0001792100000000, 0.0002019900000000 ] - [ 0.0023161800000000, -0.0002408500000000, -0.0028343500000000 ] - [ 0.0023821800000000, 0.0002628500000000, 0.0029275500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0037782600000000, 0.0045431300000000, -0.0013856200000000 ] - [ -0.0009939200000000, 0.0009961100000000, 0.0000218400000000 ] - [ 0.0000049700000000, -0.0014016300000000, -0.0003844200000000 ] - [ 0.0007532100000000, -0.0009981200000000, -0.0004475900000000 ] - [ -0.0002650100000000, -0.0005521700000000, 0.0001655900000000 ] - [ -0.0001837300000000, -0.0008821600000000, 0.0006639000000000 ] - [ 0.0000147000000000, 0.0007650900000000, 0.0004174300000000 ] - [ 0.0001013800000000, 0.0010194700000000, -0.0003208300000000 ] - [ -0.0002223400000000, -0.0015977400000000, 0.0001253600000000 ] - [ 0.0005354100000000, -0.0011990000000000, 0.0000609300000000 ] - [ -0.0037622100000000, 0.0041999200000000, -0.0008330000000000 ] - [ -0.0012068100000000, 0.0007834700000000, 0.0005288400000000 ] - [ 0.0002301800000000, 0.0005638600000000, -0.0000911100000000 ] - [ 0.0003299400000000, 0.0008369700000000, -0.0008327100000000 ] - [ -0.0000525200000000, -0.0007638700000000, -0.0003387900000000 ] - [ 0.0000368700000000, -0.0010789000000000, 0.0001505600000000 ] - [ 0.0042043200000000, 0.0075443100000000, 0.0014956900000000 ] - [ 0.0010495200000000, -0.0000417600000000, -0.0000253000000000 ] - [ 0.0005330100000000, -0.0018486600000000, 0.0001952000000000 ] - [ -0.0008968000000000, -0.0013827600000000, 0.0003192200000000 ] - [ 0.0000320100000000, -0.0010417400000000, -0.0000951700000000 ] - [ 0.0000098300000000, -0.0011492900000000, -0.0003357000000000 ] - [ -0.0003107900000000, 0.0001638700000000, -0.0002031300000000 ] - [ -0.0001713100000000, 0.0002619300000000, 0.0002071200000000 ] - [ 0.0003239200000000, -0.0008928000000000, -0.0000913800000000 ] - [ -0.0011113800000000, -0.0004197900000000, 0.0000309800000000 ] - [ 0.0036326200000000, 0.0081069700000000, 0.0011395100000000 ] - [ 0.0008349000000000, 0.0009139600000000, -0.0003136300000000 ] - [ -0.0000979400000000, 0.0011290400000000, 0.0000873300000000 ] - [ 0.0000477000000000, 0.0012225600000000, 0.0004932600000000 ] - [ 0.0002512800000000, -0.0000858400000000, 0.0001906900000000 ] - [ 0.0002299100000000, -0.0001943300000000, -0.0000460000000000 ] - [ 0.0002024700000000, 0.0017720400000000, -0.0006497400000000 ] - [ 0.0000135700000000, 0.0003409400000000, -0.0000248300000000 ] - [ 0.0000723200000000, -0.0009849600000000, -0.0002344900000000 ] - [ 0.0000330700000000, -0.0005248100000000, -0.0001736500000000 ] - [ -0.0007532700000000, -0.0007371100000000, 0.0009098600000000 ] - [ 0.0005288600000000, -0.0005439100000000, 0.0007684200000000 ] - [ 0.0006898600000000, -0.0004623300000000, -0.0005457900000000 ] - [ -0.0007799600000000, -0.0002539500000000, -0.0006722000000000 ] - [ 0.0000008200000000, -0.0007518900000000, 0.0000148700000000 ] - [ -0.0000334800000000, -0.0002880000000000, 0.0001088300000000 ] - [ 0.0001444600000000, 0.0020158800000000, -0.0004084800000000 ] - [ -0.0000555700000000, 0.0005745200000000, 0.0002373900000000 ] - [ 0.0007641600000000, -0.0002228900000000, -0.0008141200000000 ] - [ -0.0007168100000000, -0.0000126500000000, -0.0009576600000000 ] - [ -0.0006788400000000, -0.0005025400000000, 0.0006435600000000 ] - [ 0.0005950300000000, -0.0003109400000000, 0.0004952500000000 ] - [ -0.0025120100000000, -0.0374540900000000, 0.0030707300000000 ] - [ 0.0000326500000000, -0.0008063700000000, -0.0000187700000000 ] - [ -0.0000184900000000, 0.0014616700000000, -0.0000269100000000 ] - [ 0.0000082600000000, 0.0006920700000000, -0.0000082200000000 ] - [ 0.0000495900000000, 0.0000319200000000, -0.0000282200000000 ] - [ -0.0000457300000000, 0.0000615800000000, 0.0000078500000000 ] - [ 0.0000494700000000, 0.0000361500000000, -0.0000279800000000 ] - [ -0.0000452000000000, 0.0000656200000000, 0.0000073600000000 ] - [ -0.0001178000000000, -0.0024314900000000, -0.0003028100000000 ] - [ -0.0001268900000000, -0.0024420600000000, -0.0003333600000000 ] - [ 0.0000786200000000, 0.0019976100000000, 0.0000850300000000 ] - [ 0.0000773900000000, 0.0019913200000000, 0.0001003100000000 ] - [ -0.0040129800000000, 0.0034255000000000, 0.0004024300000000 ] - [ 0.0054731000000000, 0.0035804400000000, -0.0004584300000000 ] - [ 0.0054464400000000, 0.0035838000000000, -0.0004654600000000 ] - [ -0.0039973900000000, 0.0034385400000000, 0.0004069700000000 ] - [ -0.0002353900000000, 0.0022999600000000, 0.0020176100000000 ] - [ -0.0000730700000000, 0.0002495100000000, -0.0000076500000000 ] - [ -0.0002733600000000, 0.0028000000000000, -0.0033617500000000 ] - [ -0.0000914700000000, 0.0000525000000000, -0.0002521000000000 ] - [ -0.0001278000000000, -0.0015067400000000, 0.0003401000000000 ] - [ 0.0003099900000000, -0.0017913200000000, 0.0003181800000000 ] - [ 0.0001594100000000, 0.0009694900000000, 0.0000517200000000 ] - [ 0.0000981200000000, 0.0009822300000000, 0.0000841100000000 ] - [ -0.0000720100000000, 0.0025661000000000, -0.0031839100000000 ] - [ 0.0001117400000000, -0.0001987800000000, -0.0000418900000000 ] - [ -0.0000322700000000, 0.0020420800000000, 0.0022096900000000 ] - [ 0.0001287800000000, 0.0000051600000000, 0.0002034500000000 ] - [ -0.0000433500000000, 0.0007224400000000, -0.0001580700000000 ] - [ -0.0001047900000000, 0.0007341800000000, -0.0001262900000000 ] - [ -0.0003427100000000, -0.0017524300000000, 0.0001352600000000 ] - [ 0.0001197900000000, -0.0020340600000000, 0.0001147200000000 ]- atom: 49 displacement: [ -0.0057438456262812, 0.0000000000000000, 0.0081858559370081 ] forces: - [ -0.0030216200000000, 0.0013929400000000, 0.0005822300000000 ] - [ 0.0008834400000000, 0.0005308300000000, -0.0000646700000000 ] - [ -0.0001422000000000, 0.0005592000000000, 0.0000386900000000 ] - [ 0.0004916200000000, -0.0003554600000000, -0.0002900300000000 ] - [ 0.0000377500000000, 0.0000446900000000, 0.0000690800000000 ] - [ -0.0002912500000000, 0.0003868100000000, 0.0000477000000000 ] - [ 0.0007346000000000, 0.0008193100000000, -0.0010467800000000 ] - [ -0.0010086000000000, -0.0007240000000000, -0.0003842100000000 ] - [ -0.0003625100000000, 0.0003627600000000, 0.0005485200000000 ] - [ 0.0002709700000000, -0.0005562800000000, 0.0002204100000000 ] - [ -0.0032034600000000, 0.0011459300000000, 0.0011198400000000 ] - [ 0.0006634500000000, 0.0003315300000000, 0.0004498400000000 ] - [ 0.0009549300000000, 0.0006108300000000, -0.0015533600000000 ] - [ -0.0007925300000000, -0.0009254100000000, -0.0008966600000000 ] - [ 0.0002551200000000, -0.0001609100000000, -0.0004393600000000 ] - [ -0.0000705900000000, 0.0001863800000000, -0.0004621500000000 ] - [ -0.0021542000000000, -0.0024569100000000, 0.0011059300000000 ] - [ 0.0007959800000000, -0.0006502700000000, 0.0001906400000000 ] - [ -0.0004278000000000, -0.0009286000000000, 0.0006386300000000 ] - [ 0.0006055800000000, -0.0001597100000000, 0.0000830100000000 ] - [ 0.0000754500000000, -0.0004550200000000, -0.0003432000000000 ] - [ -0.0002925800000000, -0.0005283200000000, -0.0001678300000000 ] - [ 0.0010289800000000, -0.0009644700000000, -0.0015987200000000 ] - [ -0.0013334700000000, 0.0000325900000000, -0.0006822100000000 ] - [ -0.0006520300000000, 0.0000309000000000, 0.0003523000000000 ] - [ 0.0003868000000000, 0.0007981800000000, -0.0002046000000000 ] - [ -0.0023843300000000, -0.0015236300000000, 0.0008002800000000 ] - [ 0.0005773300000000, 0.0003073400000000, -0.0001002500000000 ] - [ 0.0012463100000000, -0.0000111500000000, -0.0013144000000000 ] - [ -0.0011002200000000, 0.0009842700000000, -0.0003933500000000 ] - [ 0.0002988200000000, 0.0005000800000000, -0.0000563100000000 ] - [ -0.0000671600000000, 0.0004242500000000, 0.0001183400000000 ] - [ -0.0031975700000000, -0.0008652500000000, 0.0089212100000000 ] - [ -0.0000802600000000, -0.0002078500000000, -0.0015488900000000 ] - [ -0.0000101000000000, -0.0001880900000000, -0.0001869400000000 ] - [ 0.0000789500000000, -0.0001098000000000, -0.0002666300000000 ] - [ 0.0004647900000000, 0.0004790700000000, -0.0000050600000000 ] - [ 0.0000327700000000, -0.0003518900000000, 0.0006954600000000 ] - [ 0.0005298200000000, -0.0009543100000000, 0.0000126300000000 ] - [ 0.0000545400000000, 0.0000015000000000, 0.0006463000000000 ] - [ -0.0000775700000000, 0.0000458700000000, 0.0000734400000000 ] - [ 0.0000151200000000, 0.0001256800000000, 0.0000103300000000 ] - [ -0.0033516900000000, -0.0006811800000000, 0.0098993300000000 ] - [ -0.0001406500000000, 0.0000268300000000, -0.0012784400000000 ] - [ 0.0005968500000000, -0.0007237100000000, -0.0002486500000000 ] - [ 0.0001212700000000, 0.0002403500000000, 0.0003698000000000 ] - [ 0.0005308400000000, 0.0007168100000000, -0.0002662700000000 ] - [ 0.0000998900000000, -0.0001197800000000, 0.0004263100000000 ] - [ 0.0204843900000000, 0.0039562200000000, -0.0318888400000000 ] - [ -0.0007871100000000, -0.0000344600000000, 0.0001046200000000 ] - [ 0.0003029700000000, -0.0000115700000000, -0.0002893000000000 ] - [ -0.0002696000000000, -0.0000120500000000, 0.0000501000000000 ] - [ -0.0006020600000000, 0.0000535200000000, 0.0006850500000000 ] - [ 0.0005681000000000, -0.0000324500000000, -0.0000711000000000 ] - [ -0.0006019500000000, 0.0000488000000000, 0.0006844600000000 ] - [ 0.0005680900000000, -0.0000327400000000, -0.0000712600000000 ] - [ 0.0010513600000000, 0.0003356200000000, 0.0076211400000000 ] - [ 0.0010677000000000, 0.0003336100000000, 0.0076517300000000 ] - [ -0.0000775600000000, -0.0000946100000000, 0.0003636500000000 ] - [ -0.0000758900000000, -0.0000959700000000, 0.0003638300000000 ] - [ -0.0014605000000000, 0.0025627800000000, -0.0008512000000000 ] - [ -0.0015724400000000, -0.0020959500000000, -0.0008182200000000 ] - [ -0.0015500400000000, -0.0020871200000000, -0.0008338000000000 ] - [ -0.0014739900000000, 0.0025762500000000, -0.0008354600000000 ] - [ 0.0006111000000000, 0.0016834600000000, -0.0000305700000000 ] - [ -0.0004146400000000, 0.0000456400000000, 0.0001550700000000 ] - [ 0.0010617400000000, -0.0026240400000000, 0.0004365900000000 ] - [ -0.0004593500000000, 0.0002627500000000, 0.0001787000000000 ] - [ -0.0037965300000000, 0.0003372500000000, 0.0022129700000000 ] - [ 0.0011728400000000, 0.0001466900000000, -0.0009184800000000 ] - [ -0.0000754100000000, 0.0000788300000000, 0.0002596700000000 ] - [ 0.0002623600000000, 0.0001336000000000, -0.0000516600000000 ] - [ 0.0012540700000000, -0.0028625600000000, 0.0006583000000000 ] - [ -0.0002550900000000, 0.0000155900000000, 0.0003910200000000 ] - [ 0.0008078000000000, 0.0014332000000000, 0.0001890700000000 ] - [ -0.0002109700000000, -0.0002038800000000, 0.0003675000000000 ] - [ -0.0002799700000000, -0.0001692900000000, 0.0000513500000000 ] - [ 0.0000613600000000, -0.0001150300000000, -0.0002610300000000 ] - [ -0.0039635000000000, 0.0000850400000000, 0.0019918200000000 ] - [ 0.0009832000000000, -0.0001000500000000, -0.0011169700000000 ]- atom: 57 displacement: [ 0.0099999998454942, 0.0000000000000000, 0.0000017578725272 ] forces: - [ 0.0002460600000000, 0.0007027700000000, 0.0023644900000000 ] - [ -0.0003283200000000, -0.0003408900000000, -0.0021999600000000 ] - [ 0.0000338700000000, 0.0000962600000000, 0.0004211700000000 ] - [ 0.0000279600000000, 0.0001155800000000, -0.0007717800000000 ] - [ -0.0014079200000000, -0.0007143000000000, 0.0001994300000000 ] - [ 0.0016746500000000, 0.0016510100000000, 0.0001567000000000 ] - [ -0.0037697800000000, -0.0005922300000000, 0.0002723100000000 ] - [ 0.0291250800000000, 0.0220371800000000, -0.0049913300000000 ] - [ -0.0001909900000000, -0.0000856400000000, -0.0002612100000000 ] - [ -0.0001893900000000, -0.0000947100000000, 0.0009310700000000 ] - [ -0.0005516200000000, -0.0005274400000000, -0.0016837100000000 ] - [ 0.0000365000000000, 0.0005067900000000, 0.0028716600000000 ] - [ 0.0298607500000000, 0.0229955400000000, -0.0057743800000000 ] - [ -0.0035379500000000, -0.0007885600000000, -0.0002365800000000 ] - [ 0.0019035000000000, 0.0014542800000000, -0.0003526800000000 ] - [ -0.0011851800000000, -0.0009081300000000, -0.0003097600000000 ] - [ -0.0003894400000000, -0.0004642900000000, -0.0011441700000000 ] - [ 0.0002589100000000, -0.0007973400000000, 0.0018488100000000 ] - [ 0.0002582500000000, -0.0003674600000000, -0.0001543500000000 ] - [ 0.0001106200000000, -0.0005843200000000, 0.0005897800000000 ] - [ 0.0011468500000000, -0.0020293100000000, -0.0002930000000000 ] - [ -0.0015924900000000, 0.0007292000000000, -0.0001825200000000 ] - [ 0.0483010600000000, -0.0260785000000000, -0.0062449200000000 ] - [ -0.0050214200000000, -0.0000984200000000, -0.0002208900000000 ] - [ -0.0001092700000000, 0.0003754300000000, 0.0003065300000000 ] - [ 0.0000499800000000, 0.0005977100000000, -0.0004442700000000 ] - [ 0.0000369300000000, 0.0001642100000000, 0.0015649000000000 ] - [ -0.0006053300000000, 0.0004970100000000, -0.0014402000000000 ] - [ -0.0048221000000000, 0.0008559300000000, 0.0000629800000000 ] - [ 0.0461998900000000, -0.0231138500000000, -0.0054434100000000 ] - [ -0.0013789000000000, 0.0016919400000000, 0.0001038900000000 ] - [ 0.0013606700000000, -0.0010728700000000, -0.0000061300000000 ] - [ 0.0162081900000000, 0.0006414900000000, 0.0115642700000000 ] - [ -0.0025179200000000, -0.0000522800000000, -0.0008936700000000 ] - [ 0.0005874100000000, -0.0003033500000000, -0.0002851400000000 ] - [ -0.0004310100000000, -0.0001082600000000, -0.0001473900000000 ] - [ -0.0002829500000000, -0.0009934200000000, -0.0024023300000000 ] - [ -0.0005715000000000, 0.0007633600000000, 0.0028265500000000 ] - [ -0.0003364600000000, 0.0015505900000000, -0.0031368600000000 ] - [ -0.0007695600000000, -0.0014856800000000, 0.0027385300000000 ] - [ -0.0005025100000000, 0.0001259900000000, 0.0001147400000000 ] - [ 0.0005150600000000, -0.0000690300000000, -0.0000304100000000 ] - [ -0.0025946200000000, 0.0001831300000000, -0.0006246500000000 ] - [ 0.0162966700000000, 0.0008820400000000, 0.0119502200000000 ] - [ -0.0006970600000000, -0.0012553600000000, 0.0024774200000000 ] - [ -0.0002695800000000, 0.0017827500000000, -0.0033961400000000 ] - [ -0.0005005700000000, 0.0010028700000000, 0.0025691300000000 ] - [ -0.0002157000000000, -0.0007567400000000, -0.0026606800000000 ] - [ -0.0006198300000000, -0.0001202800000000, 0.0008475200000000 ] - [ -0.0006236500000000, -0.0001206700000000, 0.0008747500000000 ] - [ 0.0000028000000000, 0.0000775500000000, -0.0000939800000000 ] - [ 0.0000032400000000, 0.0000769500000000, -0.0000907500000000 ] - [ 0.0033004400000000, 0.0040173600000000, 0.0005245900000000 ] - [ 0.0034263400000000, -0.0054524600000000, 0.0004986800000000 ] - [ 0.0034339400000000, -0.0054794300000000, 0.0004990900000000 ] - [ 0.0033060300000000, 0.0040017600000000, 0.0005248300000000 ] - [ -0.1962954600000000, 0.0016860900000000, 0.0010853300000000 ] - [ 0.0107032100000000, 0.0000960300000000, 0.0002895600000000 ] - [ -0.0040471000000000, 0.0000654800000000, 0.0010006700000000 ] - [ 0.0030093600000000, -0.0000500100000000, -0.0003232900000000 ] - [ 0.0003614500000000, 0.0001445000000000, -0.0054422400000000 ] - [ 0.0006393200000000, -0.0003059400000000, 0.0048546600000000 ] - [ 0.0003581600000000, 0.0001407100000000, -0.0054420000000000 ] - [ 0.0006465900000000, -0.0003126100000000, 0.0048558600000000 ] - [ 0.0010972600000000, 0.0001041800000000, 0.0000111200000000 ] - [ -0.0036877800000000, 0.0006298800000000, -0.0009262900000000 ] - [ 0.0011454300000000, 0.0000253600000000, -0.0001292600000000 ] - [ -0.0050956400000000, 0.0002524000000000, -0.0004069400000000 ] - [ 0.0064360900000000, 0.0016060600000000, -0.0080665200000000 ] - [ 0.0062709700000000, 0.0000867300000000, 0.0069618000000000 ] - [ 0.0001748400000000, 0.0000154700000000, -0.0004116900000000 ] - [ 0.0001201800000000, 0.0001838300000000, 0.0005896000000000 ] - [ -0.0048817400000000, -0.0000256300000000, -0.0002157500000000 ] - [ 0.0013497100000000, -0.0002165000000000, 0.0000856400000000 ] - [ -0.0034850500000000, 0.0004014900000000, -0.0007256800000000 ] - [ 0.0013021300000000, -0.0001448600000000, 0.0002255900000000 ] - [ -0.0000868800000000, -0.0000623200000000, 0.0003797200000000 ] - [ -0.0000270200000000, -0.0002296200000000, -0.0006213700000000 ] - [ 0.0060901400000000, -0.0001614400000000, 0.0068040100000000 ] - [ 0.0062031900000000, 0.0013492200000000, -0.0082192800000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006120500000000, 0.0014098400000000, -0.0011748600000000 ] - [ -0.0003000000000000, 0.0016883100000000, 0.0001952200000000 ] - [ 0.0000289000000000, -0.0014672600000000, 0.0000926500000000 ] - [ 0.0004193000000000, -0.0013263800000000, -0.0005966000000000 ] - [ -0.0013912900000000, -0.0019041700000000, 0.0002830600000000 ] - [ -0.0006559600000000, -0.0052866200000000, 0.0004551700000000 ] - [ 0.0015382000000000, 0.0019239000000000, 0.0002359600000000 ] - [ 0.0217880300000000, 0.0459888600000000, -0.0069369500000000 ] - [ 0.0001937500000000, -0.0015164400000000, -0.0000869900000000 ] - [ -0.0001994500000000, -0.0016531100000000, 0.0006074100000000 ] - [ -0.0005231300000000, 0.0014819800000000, 0.0007071800000000 ] - [ 0.0003937500000000, 0.0011995500000000, -0.0006657900000000 ] - [ 0.0239433600000000, 0.0481612700000000, -0.0081083500000000 ] - [ 0.0017625600000000, 0.0017405100000000, -0.0002742700000000 ] - [ -0.0004385800000000, -0.0054691100000000, -0.0000535200000000 ] - [ -0.0011646100000000, -0.0020993700000000, -0.0002262400000000 ] - [ 0.0000261400000000, 0.0003313400000000, -0.0005262300000000 ] - [ -0.0001652300000000, 0.0005051300000000, 0.0014374500000000 ] - [ 0.0000001700000000, -0.0014522200000000, 0.0007055200000000 ] - [ 0.0004696500000000, -0.0018711100000000, -0.0006339100000000 ] - [ 0.0007231200000000, -0.0046059400000000, -0.0003804600000000 ] - [ 0.0009085400000000, -0.0023429400000000, -0.0001276200000000 ] - [ -0.0241635800000000, 0.0313008500000000, 0.0041652800000000 ] - [ -0.0018918200000000, 0.0018427100000000, -0.0002499300000000 ] - [ 0.0002639700000000, -0.0009057800000000, -0.0009276300000000 ] - [ -0.0002045200000000, -0.0004820700000000, 0.0004189000000000 ] - [ -0.0003795000000000, 0.0014552000000000, 0.0011467500000000 ] - [ -0.0001841500000000, 0.0012805200000000, -0.0008142700000000 ] - [ -0.0016784400000000, 0.0028124100000000, 0.0000352600000000 ] - [ -0.0252541800000000, 0.0328915700000000, 0.0046965600000000 ] - [ 0.0011199700000000, -0.0013838000000000, 0.0001592100000000 ] - [ 0.0009453500000000, -0.0036422000000000, -0.0000936500000000 ] - [ 0.0007946900000000, 0.0140203900000000, 0.0038460900000000 ] - [ 0.0000078200000000, 0.0009682400000000, -0.0002754100000000 ] - [ 0.0001303800000000, -0.0027848000000000, -0.0004715100000000 ] - [ 0.0000450200000000, -0.0010734200000000, -0.0001831800000000 ] - [ -0.0015651300000000, -0.0010034400000000, -0.0018282500000000 ] - [ 0.0007819100000000, -0.0008427900000000, -0.0006925200000000 ] - [ 0.0014445300000000, -0.0004615600000000, 0.0020777100000000 ] - [ -0.0011435000000000, -0.0002047200000000, 0.0014590700000000 ] - [ -0.0000289300000000, -0.0008384400000000, 0.0000758900000000 ] - [ 0.0000601400000000, -0.0025531100000000, -0.0002130500000000 ] - [ -0.0000653000000000, 0.0012009800000000, -0.0000138400000000 ] - [ 0.0008155700000000, 0.0143363000000000, 0.0044981000000000 ] - [ -0.0010744200000000, 0.0000378800000000, 0.0012001800000000 ] - [ 0.0015239600000000, -0.0002163200000000, 0.0018219300000000 ] - [ 0.0008503000000000, -0.0006131300000000, -0.0009522900000000 ] - [ -0.0014851700000000, -0.0007737100000000, -0.0020794100000000 ] - [ -0.0001061300000000, -0.0024497100000000, 0.0003212400000000 ] - [ -0.0001106200000000, -0.0024499300000000, 0.0003441200000000 ] - [ 0.0000043600000000, 0.0020089200000000, -0.0001099400000000 ] - [ 0.0000043200000000, 0.0020082800000000, -0.0001137800000000 ] - [ 0.0053006900000000, 0.0034389500000000, 0.0005730000000000 ] - [ -0.0041357600000000, 0.0035842800000000, -0.0003410700000000 ] - [ -0.0041185400000000, 0.0035898000000000, -0.0003412900000000 ] - [ 0.0052737700000000, 0.0034335700000000, 0.0005712800000000 ] - [ 0.0016371800000000, -0.1952539400000000, -0.0056264600000000 ] - [ 0.0001000600000000, -0.0056981100000000, 0.0001963800000000 ] - [ 0.0000626500000000, 0.0116241500000000, 0.0003953000000000 ] - [ -0.0000465500000000, 0.0044867600000000, -0.0000143900000000 ] - [ -0.0001404100000000, 0.0006838300000000, -0.0002555400000000 ] - [ 0.0003059000000000, 0.0001336100000000, 0.0000553900000000 ] - [ -0.0001396100000000, 0.0007083000000000, -0.0002526000000000 ] - [ 0.0003059500000000, 0.0001583200000000, 0.0000517800000000 ] - [ -0.0000177300000000, 0.0004467800000000, 0.0000875300000000 ] - [ -0.0011334200000000, 0.0058373900000000, -0.0056917700000000 ] - [ -0.0001532400000000, -0.0000619300000000, -0.0002165300000000 ] - [ -0.0003634300000000, 0.0064934400000000, 0.0079259700000000 ] - [ 0.0007686400000000, -0.0059827800000000, -0.0001402400000000 ] - [ -0.0003525000000000, -0.0041685000000000, -0.0008958200000000 ] - [ 0.0001220000000000, 0.0023109700000000, 0.0001043400000000 ] - [ 0.0002161100000000, 0.0021944500000000, 0.0001893300000000 ] - [ -0.0001620100000000, 0.0062698800000000, 0.0082019200000000 ] - [ 0.0000521800000000, -0.0003143200000000, -0.0000067700000000 ] - [ -0.0009248300000000, 0.0055713100000000, -0.0054416200000000 ] - [ 0.0001862100000000, 0.0002066900000000, 0.0002973200000000 ] - [ 0.0000154900000000, 0.0019485400000000, -0.0000183000000000 ] - [ -0.0000867300000000, 0.0020638800000000, -0.0001036500000000 ] - [ -0.0005856800000000, -0.0044095900000000, -0.0011167800000000 ] - [ 0.0005873900000000, -0.0062171100000000, -0.0003622100000000 ]- atom: 57 displacement: [ -0.0057438456262812, 0.0000000000000000, 0.0081858559370081 ] forces: - [ 0.0027223700000000, -0.0020798500000000, -0.0039399200000000 ] - [ -0.0016626300000000, 0.0013077700000000, -0.0009004700000000 ] - [ 0.0009039900000000, 0.0000294500000000, -0.0011525200000000 ] - [ -0.0003707300000000, 0.0000809500000000, -0.0003068700000000 ] - [ 0.0007634400000000, 0.0007046200000000, 0.0002727600000000 ] - [ -0.0012465000000000, -0.0015008100000000, 0.0014588200000000 ] - [ 0.0018786300000000, 0.0006652000000000, 0.0006099200000000 ] - [ -0.0217275500000000, -0.0194850000000000, 0.0160691000000000 ] - [ -0.0005916900000000, -0.0001196100000000, 0.0002024100000000 ] - [ 0.0006830300000000, -0.0001675500000000, -0.0006433400000000 ] - [ -0.0018954900000000, 0.0011170200000000, -0.0003899400000000 ] - [ 0.0024988900000000, -0.0022612300000000, -0.0034215800000000 ] - [ -0.0211260000000000, -0.0189295600000000, 0.0155830100000000 ] - [ 0.0020999800000000, 0.0004700800000000, 0.0001026200000000 ] - [ -0.0010229100000000, -0.0017013300000000, 0.0009458600000000 ] - [ 0.0009837800000000, 0.0005075900000000, -0.0002367200000000 ] - [ -0.0017192400000000, -0.0017841100000000, -0.0009574700000000 ] - [ 0.0025274600000000, 0.0016349200000000, -0.0026497600000000 ] - [ -0.0007072500000000, -0.0005647000000000, -0.0001161900000000 ] - [ 0.0012638600000000, -0.0006015500000000, -0.0009799900000000 ] - [ -0.0009689100000000, 0.0007642100000000, 0.0005410000000000 ] - [ 0.0008660400000000, -0.0012987300000000, -0.0000730200000000 ] - [ -0.0316200100000000, 0.0170672100000000, 0.0152234800000000 ] - [ 0.0026425500000000, -0.0009471000000000, 0.0006858100000000 ] - [ 0.0010425500000000, 0.0003522800000000, -0.0012650300000000 ] - [ -0.0009156600000000, 0.0004001900000000, -0.0004052100000000 ] - [ 0.0023128100000000, 0.0026104600000000, -0.0029448800000000 ] - [ -0.0019218900000000, -0.0008206900000000, -0.0012464100000000 ] - [ 0.0028608700000000, 0.0000096300000000, 0.0009654500000000 ] - [ -0.0325092200000000, 0.0189685900000000, 0.0154944800000000 ] - [ 0.0010824300000000, -0.0003398200000000, 0.0002135200000000 ] - [ -0.0007492600000000, 0.0017164300000000, 0.0008279900000000 ] - [ 0.0005174800000000, 0.0024697100000000, 0.0459632700000000 ] - [ 0.0021673900000000, -0.0002262400000000, -0.0009077300000000 ] - [ -0.0004049100000000, 0.0002021700000000, 0.0006888900000000 ] - [ 0.0003980400000000, -0.0001535100000000, -0.0003020000000000 ] - [ -0.0013336900000000, -0.0003737700000000, 0.0009168800000000 ] - [ 0.0010105500000000, -0.0008904100000000, -0.0020140700000000 ] - [ -0.0012188300000000, -0.0000340400000000, 0.0011473000000000 ] - [ 0.0011639200000000, 0.0011913300000000, -0.0021948300000000 ] - [ 0.0003261000000000, 0.0000811700000000, -0.0000381800000000 ] - [ -0.0004753600000000, 0.0004356200000000, 0.0009432100000000 ] - [ 0.0020836700000000, 0.0000096500000000, -0.0006526600000000 ] - [ -0.0002707800000000, 0.0025204800000000, 0.0443373000000000 ] - [ 0.0012329700000000, 0.0014187500000000, -0.0024682000000000 ] - [ -0.0011514500000000, 0.0002077300000000, 0.0008724900000000 ] - [ 0.0010786400000000, -0.0006484600000000, -0.0022839700000000 ] - [ -0.0012634700000000, -0.0001413500000000, 0.0006474500000000 ] - [ -0.0002867600000000, -0.0001964400000000, 0.0066970100000000 ] - [ -0.0003035100000000, -0.0001967900000000, 0.0066788000000000 ] - [ 0.0000213400000000, 0.0000316600000000, 0.0004322100000000 ] - [ 0.0000190500000000, 0.0000303500000000, 0.0004337900000000 ] - [ -0.0023783400000000, -0.0026394800000000, -0.0014756100000000 ] - [ -0.0023489200000000, 0.0035185900000000, -0.0013836100000000 ] - [ -0.0023534700000000, 0.0035169000000000, -0.0013764800000000 ] - [ -0.0023680700000000, -0.0026379300000000, -0.0014826200000000 ] - [ 0.1136270300000000, -0.0055704500000000, -0.1630052500000000 ] - [ -0.0059071000000000, 0.0000992900000000, -0.0001921100000000 ] - [ 0.0031416900000000, 0.0002912300000000, -0.0029683700000000 ] - [ -0.0019901100000000, 0.0000124300000000, 0.0004264700000000 ] - [ -0.0046544600000000, 0.0001375000000000, 0.0060028800000000 ] - [ 0.0036017700000000, 0.0001291100000000, -0.0000990200000000 ] - [ -0.0046579400000000, 0.0001120500000000, 0.0060023300000000 ] - [ 0.0036025600000000, 0.0001250200000000, -0.0001047600000000 ] - [ -0.0008505800000000, 0.0002564100000000, 0.0003264600000000 ] - [ 0.0021200500000000, -0.0043608400000000, 0.0009296900000000 ] - [ -0.0008234600000000, 0.0000001700000000, 0.0004193500000000 ] - [ 0.0022990000000000, 0.0072392300000000, 0.0011784700000000 ] - [ -0.0095983500000000, -0.0013402800000000, 0.0066478600000000 ] - [ 0.0032604100000000, -0.0005613300000000, -0.0031068300000000 ] - [ -0.0002943000000000, 0.0002629400000000, 0.0004591200000000 ] - [ 0.0004244800000000, 0.0001762100000000, -0.0002487300000000 ] - [ 0.0025203500000000, 0.0070061900000000, 0.0013712700000000 ] - [ -0.0006253800000000, -0.0002448300000000, 0.0006283300000000 ] - [ 0.0023313000000000, -0.0046116200000000, 0.0011249800000000 ] - [ -0.0006518400000000, 0.0000063700000000, 0.0005352800000000 ] - [ 0.0002210600000000, -0.0000720600000000, -0.0004592300000000 ] - [ -0.0004951400000000, 0.0000152700000000, 0.0002461000000000 ] - [ 0.0030376500000000, -0.0008086200000000, -0.0033296100000000 ] - [ -0.0098780200000000, -0.0016000600000000, 0.0064697700000000 ]- atom: 65 displacement: [ 0.0099999998454942, 0.0000000000000000, 0.0000017578725272 ] forces: - [ 0.0001722200000000, -0.0012562700000000, -0.0018972700000000 ] - [ -0.0009688100000000, 0.0010854700000000, 0.0005230000000000 ] - [ 0.0002003000000000, 0.0003012800000000, -0.0004369100000000 ] - [ -0.0000560000000000, 0.0000024800000000, -0.0000807800000000 ] - [ 0.0014319100000000, 0.0015050100000000, 0.0015579200000000 ] - [ -0.0007280900000000, -0.0002942300000000, -0.0000127300000000 ] - [ 0.0002419100000000, 0.0002824700000000, 0.0002862100000000 ] - [ -0.0002583700000000, 0.0000896200000000, 0.0001844500000000 ] - [ 0.0002591000000000, -0.0007118300000000, 0.0014859300000000 ] - [ -0.0014525800000000, 0.0008150400000000, -0.0002162400000000 ] - [ 0.0000066100000000, 0.0002277000000000, 0.0004466300000000 ] - [ -0.0002801200000000, -0.0003037900000000, 0.0000691800000000 ] - [ -0.0007251600000000, -0.0005726700000000, -0.0000043900000000 ] - [ 0.0031035100000000, -0.0001756300000000, 0.0004993800000000 ] - [ -0.0001652500000000, -0.0000885700000000, -0.0001255400000000 ] - [ 0.0006490300000000, -0.0000916100000000, -0.0003385800000000 ] - [ 0.0025260600000000, -0.0016337000000000, -0.0010733600000000 ] - [ -0.0014833100000000, -0.0012011900000000, -0.0002067300000000 ] - [ 0.0003556600000000, -0.0005807300000000, 0.0002395900000000 ] - [ -0.0000775300000000, -0.0003752900000000, 0.0000406700000000 ] - [ -0.0010335100000000, 0.0000373600000000, 0.0002301500000000 ] - [ 0.0021482900000000, -0.0022172600000000, -0.0013106700000000 ] - [ -0.0004621900000000, -0.0005209200000000, 0.0000859600000000 ] - [ 0.0002312700000000, -0.0001994000000000, -0.0003608000000000 ] - [ 0.0004346900000000, 0.0011691600000000, -0.0022353000000000 ] - [ -0.0015686100000000, -0.0002120800000000, 0.0005279900000000 ] - [ 0.0000883600000000, 0.0004963200000000, -0.0002314600000000 ] - [ -0.0002770100000000, 0.0004982300000000, -0.0000554500000000 ] - [ 0.0011127700000000, -0.0009538500000000, 0.0011850700000000 ] - [ -0.0005539800000000, 0.0009293800000000, -0.0001911200000000 ] - [ 0.0004139500000000, 0.0006141900000000, 0.0003955300000000 ] - [ -0.0001521900000000, 0.0004975000000000, -0.0000382300000000 ] - [ 0.0000943800000000, -0.0001030200000000, -0.0000025000000000 ] - [ 0.0001650500000000, -0.0000359200000000, -0.0003974500000000 ] - [ 0.0001042600000000, -0.0001203300000000, -0.0000834300000000 ] - [ 0.0002822000000000, -0.0000982600000000, -0.0001379300000000 ] - [ -0.0000672800000000, -0.0001896300000000, 0.0025267200000000 ] - [ -0.0006542700000000, -0.0000350000000000, -0.0023230600000000 ] - [ 0.0000027600000000, -0.0001111000000000, 0.0003794600000000 ] - [ -0.0000766700000000, -0.0001074900000000, -0.0000886800000000 ] - [ 0.0020339900000000, 0.0000143300000000, 0.0007442300000000 ] - [ -0.0006144900000000, 0.0000690900000000, -0.0000203500000000 ] - [ 0.0011697200000000, -0.0002687400000000, 0.0005357400000000 ] - [ -0.0005859900000000, 0.0001789900000000, -0.0000085200000000 ] - [ 0.0055043200000000, 0.0006529100000000, -0.0014871200000000 ] - [ -0.0031389300000000, 0.0005607300000000, 0.0008843100000000 ] - [ 0.0000873800000000, 0.0002718600000000, -0.0002047500000000 ] - [ -0.0000418300000000, -0.0000204600000000, -0.0000637000000000 ] - [ -0.0012894900000000, -0.0001305100000000, -0.0000349900000000 ] - [ 0.0005979900000000, 0.0000270400000000, 0.0000371800000000 ] - [ -0.0018047800000000, -0.0001792600000000, 0.0001541300000000 ] - [ 0.0006295400000000, 0.0000109200000000, 0.0000049800000000 ] - [ 0.0024052100000000, 0.0002340000000000, -0.0030323500000000 ] - [ 0.0024934100000000, -0.0002159200000000, 0.0030758800000000 ] - [ 0.0000116400000000, -0.0000576300000000, -0.0002106400000000 ] - [ 0.0000249800000000, 0.0000035400000000, 0.0002145900000000 ] - [ 0.0011970000000000, 0.0000859400000000, -0.0000672000000000 ] - [ -0.0035780000000000, -0.0010220600000000, 0.0001990900000000 ] - [ 0.0012460600000000, -0.0000441500000000, -0.0000117600000000 ] - [ -0.0049803800000000, -0.0002815400000000, -0.0005676200000000 ] - [ 0.0061550800000000, 0.0004668100000000, 0.0081299700000000 ] - [ 0.0063246400000000, -0.0006849500000000, -0.0074860700000000 ] - [ 0.0000127000000000, -0.0001125900000000, 0.0003987500000000 ] - [ 0.0000746600000000, -0.0000220600000000, -0.0004319300000000 ] - [ -0.0217371200000000, 0.0039654900000000, 0.0003377700000000 ] - [ 0.0015343200000000, 0.0000962000000000, -0.0001198400000000 ] - [ -0.0004243100000000, 0.0000495100000000, -0.0001038600000000 ] - [ 0.0001888600000000, 0.0001012700000000, -0.0001080300000000 ] - [ 0.0009305000000000, 0.0017770200000000, -0.0000812400000000 ] - [ 0.0009459100000000, -0.0015698200000000, 0.0002714700000000 ] - [ 0.0009323300000000, -0.0013414400000000, -0.0000250700000000 ] - [ 0.0009461700000000, 0.0018078400000000, 0.0002652500000000 ] - [ -0.0006816200000000, 0.0000278700000000, 0.0001795100000000 ] - [ -0.0000032000000000, 0.0000019100000000, 0.0000442200000000 ] - [ 0.0000185600000000, -0.0001452700000000, 0.0001113300000000 ] - [ 0.0001660800000000, -0.0001689300000000, 0.0001013900000000 ] - [ 0.0001331900000000, 0.0000202000000000, -0.0009385800000000 ] - [ 0.0001195700000000, -0.0002883900000000, 0.0007058800000000 ] - [ -0.0000135100000000, -0.0002299300000000, -0.0006533800000000 ] - [ 0.0000264300000000, -0.0000012500000000, 0.0004461400000000 ]- atom: 65 displacement: [ -0.0099999998454942, 0.0000000000000000, -0.0000017578725272 ] forces: - [ 0.0000366700000000, 0.0014735500000000, 0.0013993600000000 ] - [ 0.0011858300000000, -0.0008774200000000, -0.0010271200000000 ] - [ 0.0000227900000000, -0.0001063800000000, -0.0000741200000000 ] - [ 0.0002711600000000, 0.0002060700000000, -0.0004247200000000 ] - [ -0.0016691300000000, -0.0012915700000000, -0.0010350900000000 ] - [ 0.0005045100000000, 0.0004909200000000, 0.0005220800000000 ] - [ -0.0004611800000000, -0.0000806600000000, 0.0002222800000000 ] - [ 0.0000366500000000, 0.0001078800000000, 0.0003245900000000 ] - [ -0.0004136800000000, 0.0005315500000000, -0.0010270300000000 ] - [ 0.0012399700000000, -0.0010218000000000, 0.0007305100000000 ] - [ -0.0002338900000000, -0.0004181800000000, 0.0000667900000000 ] - [ 0.0000636500000000, 0.0000977000000000, 0.0004403700000000 ] - [ 0.0009436400000000, 0.0003689600000000, -0.0005060500000000 ] - [ -0.0028694900000000, -0.0000766700000000, -0.0009621200000000 ] - [ 0.0003773100000000, -0.0001242200000000, -0.0003817300000000 ] - [ -0.0004261800000000, -0.0001053000000000, -0.0001705100000000 ] - [ -0.0022405300000000, 0.0006218500000000, 0.0012664200000000 ] - [ 0.0017129200000000, 0.0002505600000000, 0.0004959000000000 ] - [ -0.0001291200000000, -0.0003721900000000, 0.0000455300000000 ] - [ 0.0003044500000000, -0.0005783200000000, 0.0002456000000000 ] - [ 0.0008077900000000, -0.0009921800000000, -0.0005174800000000 ] - [ -0.0023383500000000, 0.0012978100000000, 0.0010592300000000 ] - [ 0.0002387600000000, -0.0004339900000000, -0.0003740200000000 ] - [ -0.0004522100000000, -0.0007594900000000, 0.0000734100000000 ] - [ -0.0006895200000000, -0.0002165300000000, 0.0019438000000000 ] - [ 0.0013541600000000, 0.0011724900000000, -0.0008113600000000 ] - [ -0.0003092600000000, 0.0004587900000000, -0.0000545900000000 ] - [ 0.0000569300000000, 0.0004585300000000, -0.0002294100000000 ] - [ -0.0009049400000000, 0.0019126100000000, -0.0008990500000000 ] - [ 0.0007836500000000, 0.0000228500000000, 0.0004739100000000 ] - [ -0.0001995700000000, 0.0003474900000000, -0.0001072700000000 ] - [ 0.0003804500000000, 0.0004532500000000, 0.0003236400000000 ] - [ -0.0000309600000000, -0.0001337200000000, -0.0002796100000000 ] - [ -0.0001002300000000, -0.0002020800000000, 0.0001270900000000 ] - [ -0.0000365100000000, -0.0001140500000000, -0.0001769200000000 ] - [ -0.0002175700000000, -0.0001368600000000, -0.0001387100000000 ] - [ 0.0000024400000000, -0.0000460200000000, -0.0022586200000000 ] - [ 0.0005951700000000, -0.0002027100000000, 0.0026117200000000 ] - [ -0.0000668400000000, -0.0001273100000000, -0.0000981700000000 ] - [ 0.0000156500000000, -0.0001324300000000, 0.0003768300000000 ] - [ -0.0021048500000000, 0.0002281400000000, -0.0004799800000000 ] - [ 0.0005482500000000, 0.0001645400000000, 0.0002917900000000 ] - [ -0.0012423300000000, 0.0004922700000000, -0.0002724900000000 ] - [ 0.0005177100000000, 0.0000553100000000, 0.0002692600000000 ] - [ -0.0059095700000000, -0.0004876700000000, 0.0011737900000000 ] - [ 0.0031937100000000, -0.0003198600000000, -0.0011492300000000 ] - [ -0.0000223400000000, -0.0000371800000000, -0.0000637000000000 ] - [ 0.0001084100000000, 0.0002560100000000, -0.0002054800000000 ] - [ 0.0012931400000000, 0.0001362900000000, 0.0000432700000000 ] - [ -0.0005992900000000, -0.0000288900000000, -0.0000384200000000 ] - [ 0.0018074500000000, 0.0001675200000000, -0.0001402900000000 ] - [ -0.0006313100000000, -0.0000100700000000, -0.0000070200000000 ] - [ -0.0024179900000000, -0.0002364900000000, 0.0030624400000000 ] - [ -0.0024871400000000, 0.0002142700000000, -0.0030542300000000 ] - [ -0.0000080800000000, 0.0000576600000000, 0.0002104700000000 ] - [ -0.0000270400000000, -0.0000035200000000, -0.0002161300000000 ] - [ -0.0011979700000000, -0.0000852700000000, 0.0000774400000000 ] - [ 0.0035878700000000, 0.0010431500000000, -0.0002125300000000 ] - [ -0.0012434700000000, 0.0000547100000000, 0.0000136700000000 ] - [ 0.0049873000000000, 0.0002416400000000, 0.0005375700000000 ] - [ -0.0062024700000000, -0.0004708400000000, -0.0082209500000000 ] - [ -0.0063097500000000, 0.0006746000000000, 0.0074278600000000 ] - [ -0.0000152100000000, 0.0001174700000000, -0.0004053100000000 ] - [ -0.0000747300000000, 0.0000183700000000, 0.0004285900000000 ] - [ 0.0219265500000000, -0.0035807300000000, -0.0003777700000000 ] - [ -0.0017381300000000, 0.0001518500000000, -0.0000914600000000 ] - [ 0.0002222700000000, 0.0001983400000000, -0.0001063200000000 ] - [ -0.0003933600000000, 0.0001476700000000, -0.0001027300000000 ] - [ -0.0007285400000000, -0.0015417700000000, 0.0002936000000000 ] - [ -0.0007467600000000, 0.0018079900000000, -0.0000609400000000 ] - [ -0.0007267500000000, 0.0016009700000000, 0.0002363400000000 ] - [ -0.0007465500000000, -0.0015527100000000, -0.0000537600000000 ] - [ 0.0008872000000000, -0.0002743000000000, 0.0000378500000000 ] - [ 0.0002050700000000, -0.0002486900000000, 0.0001550600000000 ] - [ 0.0001846800000000, -0.0001033200000000, 0.0001013800000000 ] - [ 0.0000358100000000, -0.0000786100000000, 0.0001069600000000 ] - [ -0.0003349300000000, -0.0002674400000000, 0.0007290100000000 ] - [ -0.0003228900000000, 0.0000419200000000, -0.0009186700000000 ] - [ -0.0001887500000000, -0.0000182400000000, 0.0004446000000000 ] - [ -0.0002306000000000, -0.0002478700000000, -0.0006589000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0013073400000000, 0.0010375000000000, -0.0012017100000000 ] - [ 0.0002795200000000, 0.0006893000000000, -0.0003136200000000 ] - [ 0.0006917600000000, -0.0009529500000000, -0.0000960400000000 ] - [ 0.0001721300000000, -0.0004771300000000, -0.0002762800000000 ] - [ 0.0008452700000000, 0.0014731100000000, -0.0015925000000000 ] - [ -0.0000997700000000, 0.0006331000000000, 0.0002388600000000 ] - [ -0.0007812400000000, -0.0014854900000000, 0.0007959600000000 ] - [ -0.0001529100000000, -0.0003618500000000, 0.0002943900000000 ] - [ -0.0016529900000000, 0.0029170300000000, 0.0010713400000000 ] - [ -0.0000791400000000, 0.0007858300000000, 0.0003639400000000 ] - [ 0.0003800200000000, -0.0012875000000000, 0.0000157300000000 ] - [ -0.0000138300000000, -0.0008078500000000, 0.0001303900000000 ] - [ 0.0000322200000000, 0.0001786400000000, -0.0002374300000000 ] - [ -0.0014013500000000, 0.0026029500000000, -0.0017203400000000 ] - [ 0.0001905300000000, -0.0004359700000000, -0.0002797100000000 ] - [ -0.0006445700000000, -0.0019037400000000, -0.0005195500000000 ] - [ 0.0005137900000000, 0.0033666100000000, 0.0011156400000000 ] - [ 0.0001579000000000, 0.0000528800000000, 0.0000611800000000 ] - [ -0.0004779400000000, -0.0016233800000000, 0.0003522000000000 ] - [ 0.0000587100000000, -0.0009651000000000, 0.0002101500000000 ] - [ 0.0000971300000000, -0.0000978200000000, -0.0002144200000000 ] - [ -0.0011753300000000, 0.0003507400000000, -0.0013363700000000 ] - [ -0.0001807700000000, -0.0008656200000000, -0.0000907900000000 ] - [ 0.0006867300000000, -0.0018319000000000, 0.0000878600000000 ] - [ 0.0012739600000000, 0.0026755100000000, 0.0006536500000000 ] - [ 0.0001466100000000, 0.0013805400000000, -0.0002542000000000 ] - [ -0.0005585100000000, -0.0004505500000000, -0.0002150400000000 ] - [ -0.0002312100000000, -0.0000648800000000, -0.0001096700000000 ] - [ -0.0010284900000000, 0.0001989400000000, 0.0016453500000000 ] - [ 0.0003441100000000, 0.0006185900000000, 0.0002049600000000 ] - [ 0.0011516900000000, -0.0008078800000000, -0.0006103700000000 ] - [ -0.0000282000000000, 0.0002347000000000, 0.0001022300000000 ] - [ 0.0000034200000000, -0.0001701500000000, -0.0006541500000000 ] - [ 0.0001969400000000, -0.0003118400000000, 0.0012151400000000 ] - [ 0.0000439100000000, -0.0001932600000000, 0.0005342300000000 ] - [ -0.0002405100000000, -0.0005136400000000, -0.0018585200000000 ] - [ 0.0000452400000000, 0.0007239800000000, -0.0001165800000000 ] - [ 0.0000262600000000, 0.0005958100000000, 0.0000847600000000 ] - [ -0.0000475300000000, -0.0005880800000000, 0.0001828900000000 ] - [ -0.0000428600000000, -0.0005907600000000, 0.0002041000000000 ] - [ -0.0007160100000000, 0.0038791800000000, -0.0011398600000000 ] - [ -0.0002089100000000, 0.0002616300000000, 0.0001200600000000 ] - [ -0.0004709800000000, -0.0030304800000000, 0.0011128300000000 ] - [ 0.0001876400000000, -0.0000343500000000, 0.0001623000000000 ] - [ 0.0007594100000000, 0.0021861600000000, -0.0004305000000000 ] - [ 0.0006161700000000, 0.0014414800000000, -0.0002834700000000 ] - [ 0.0000633200000000, -0.0005869200000000, -0.0000394400000000 ] - [ -0.0000184400000000, -0.0005069300000000, -0.0000587300000000 ] - [ 0.0001178300000000, 0.0021679300000000, 0.0019779800000000 ] - [ -0.0000217600000000, 0.0001288100000000, -0.0001117400000000 ] - [ 0.0000126800000000, 0.0026897600000000, -0.0033617900000000 ] - [ -0.0000256600000000, -0.0000759400000000, 0.0001523400000000 ] - [ 0.0001218100000000, -0.0016306300000000, -0.0001816200000000 ] - [ -0.0003924100000000, -0.0019130400000000, -0.0003043600000000 ] - [ -0.0000276800000000, 0.0008485200000000, 0.0000355900000000 ] - [ 0.0000566300000000, 0.0008603500000000, 0.0000269400000000 ] - [ -0.0000192800000000, 0.0003348000000000, 0.0001508500000000 ] - [ 0.0005172700000000, 0.0056902900000000, -0.0050861500000000 ] - [ -0.0000931000000000, -0.0001880300000000, -0.0002225200000000 ] - [ 0.0001131900000000, 0.0063963200000000, 0.0088276600000000 ] - [ 0.0000582100000000, -0.0042822700000000, 0.0008733600000000 ] - [ -0.0014916200000000, -0.0060925800000000, 0.0007702700000000 ] - [ -0.0000677600000000, 0.0020684400000000, -0.0001132000000000 ] - [ 0.0001137500000000, 0.0021740900000000, -0.0001013100000000 ] - [ 0.0036086600000000, -0.0213374800000000, -0.0007900000000000 ] - [ -0.0001285300000000, -0.0004104100000000, -0.0001329200000000 ] - [ -0.0001758000000000, 0.0018368600000000, -0.0000811400000000 ] - [ -0.0001249600000000, 0.0006138800000000, -0.0000891000000000 ] - [ 0.0015687500000000, 0.0008262100000000, 0.0002172000000000 ] - [ -0.0015733700000000, 0.0011780500000000, 0.0002270800000000 ] - [ -0.0015633400000000, 0.0008226800000000, -0.0000448100000000 ] - [ 0.0017965200000000, 0.0011787700000000, -0.0000732300000000 ] - [ 0.0002528200000000, -0.0011298600000000, 0.0004298300000000 ] - [ 0.0002267400000000, -0.0014160100000000, -0.0001948800000000 ] - [ 0.0000803600000000, 0.0005188800000000, 0.0000382200000000 ] - [ 0.0000558300000000, 0.0007094000000000, 0.0001939600000000 ] - [ -0.0002458500000000, -0.0001769100000000, 0.0000377900000000 ] - [ 0.0000649800000000, -0.0001548500000000, 0.0000604500000000 ] - [ 0.0000038500000000, 0.0002225800000000, -0.0002093800000000 ] - [ -0.0002242900000000, 0.0002032200000000, -0.0002322500000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0015226400000000, -0.0008410000000000, 0.0006931800000000 ] - [ -0.0000607500000000, -0.0004864400000000, -0.0001954100000000 ] - [ -0.0004610500000000, 0.0011416300000000, -0.0004135800000000 ] - [ 0.0000412300000000, 0.0006889000000000, -0.0002298900000000 ] - [ -0.0010573600000000, -0.0012371400000000, 0.0021037300000000 ] - [ -0.0001226300000000, -0.0004317300000000, 0.0002722600000000 ] - [ 0.0005666500000000, 0.0016901700000000, -0.0002925300000000 ] - [ -0.0000747100000000, 0.0005494900000000, 0.0002171200000000 ] - [ 0.0014614800000000, -0.0030894400000000, -0.0005873900000000 ] - [ -0.0001463700000000, -0.0009757900000000, 0.0001467300000000 ] - [ -0.0006157200000000, 0.0011033700000000, 0.0005012100000000 ] - [ -0.0002004800000000, 0.0005990900000000, 0.0003789700000000 ] - [ 0.0001837200000000, -0.0003885100000000, -0.0002722900000000 ] - [ 0.0017043900000000, -0.0029128800000000, 0.0013461400000000 ] - [ 0.0000221700000000, 0.0002244900000000, -0.0002271700000000 ] - [ 0.0008623400000000, 0.0017008900000000, 0.0000054000000000 ] - [ -0.0002292900000000, -0.0043704600000000, -0.0009109400000000 ] - [ 0.0000521500000000, -0.0010181600000000, 0.0002270300000000 ] - [ 0.0006899800000000, 0.0006628500000000, -0.0000622000000000 ] - [ 0.0001641500000000, 0.0000089500000000, 0.0000776100000000 ] - [ -0.0003248600000000, -0.0008493900000000, -0.0000720300000000 ] - [ 0.0009655200000000, -0.0012620400000000, 0.0010736300000000 ] - [ -0.0000320400000000, -0.0000976500000000, -0.0002001500000000 ] - [ -0.0009074500000000, 0.0008727900000000, -0.0003802900000000 ] - [ -0.0015080800000000, -0.0016998500000000, -0.0009589100000000 ] - [ -0.0003487300000000, -0.0004106700000000, -0.0000368400000000 ] - [ 0.0003477500000000, 0.0014104300000000, -0.0000704600000000 ] - [ 0.0000152400000000, 0.0010225200000000, -0.0001773300000000 ] - [ 0.0012513200000000, 0.0007511200000000, -0.0013649800000000 ] - [ -0.0001214100000000, 0.0003316500000000, 0.0000809800000000 ] - [ -0.0009291900000000, 0.0017644300000000, 0.0008923400000000 ] - [ 0.0002504400000000, 0.0007203900000000, 0.0001857100000000 ] - [ 0.0000619300000000, -0.0000696300000000, 0.0003774300000000 ] - [ -0.0001307500000000, 0.0000732500000000, -0.0014944400000000 ] - [ 0.0000247900000000, -0.0000369300000000, -0.0007828200000000 ] - [ 0.0003036700000000, 0.0002798800000000, 0.0015643500000000 ] - [ -0.0001129200000000, -0.0009570300000000, 0.0003801100000000 ] - [ -0.0000951900000000, -0.0008301400000000, 0.0001834600000000 ] - [ -0.0000184600000000, 0.0003504500000000, 0.0000996100000000 ] - [ -0.0000189500000000, 0.0003507300000000, 0.0000887600000000 ] - [ 0.0005791200000000, -0.0032823500000000, 0.0014356700000000 ] - [ 0.0001408900000000, -0.0000246300000000, 0.0001513000000000 ] - [ 0.0004062300000000, 0.0032767100000000, -0.0008657500000000 ] - [ -0.0002589100000000, 0.0002636600000000, 0.0000907400000000 ] - [ -0.0006983800000000, -0.0019456000000000, 0.0001661200000000 ] - [ -0.0005404000000000, -0.0012085400000000, 0.0000098100000000 ] - [ 0.0000079600000000, 0.0008205500000000, -0.0002236000000000 ] - [ 0.0000846600000000, 0.0007420600000000, -0.0002077400000000 ] - [ -0.0001175500000000, -0.0021743400000000, -0.0019947800000000 ] - [ 0.0000219900000000, -0.0001253900000000, 0.0001129400000000 ] - [ -0.0000137800000000, -0.0026754700000000, 0.0033235300000000 ] - [ 0.0000258300000000, 0.0000712500000000, -0.0001516600000000 ] - [ -0.0001108900000000, 0.0016304000000000, 0.0001702100000000 ] - [ 0.0003840600000000, 0.0019132700000000, 0.0002974100000000 ] - [ 0.0000265000000000, -0.0008466600000000, -0.0000358800000000 ] - [ -0.0000546600000000, -0.0008588700000000, -0.0000271800000000 ] - [ 0.0000215800000000, -0.0003173800000000, -0.0001433300000000 ] - [ -0.0005144900000000, -0.0057107200000000, 0.0051416600000000 ] - [ 0.0000980900000000, 0.0001848200000000, 0.0002142200000000 ] - [ -0.0001131800000000, -0.0063664700000000, -0.0087278900000000 ] - [ -0.0000200500000000, 0.0042829000000000, -0.0008488800000000 ] - [ 0.0014639100000000, 0.0060872700000000, -0.0007478600000000 ] - [ 0.0000555100000000, -0.0020574300000000, 0.0001015800000000 ] - [ -0.0001026500000000, -0.0021799200000000, 0.0000923300000000 ] - [ -0.0039420400000000, 0.0212291600000000, 0.0004345400000000 ] - [ -0.0000730700000000, 0.0006558800000000, -0.0000796800000000 ] - [ -0.0000268600000000, -0.0015881400000000, -0.0001309300000000 ] - [ -0.0000787800000000, -0.0003638300000000, -0.0001211500000000 ] - [ -0.0013731700000000, -0.0005727600000000, -0.0000076600000000 ] - [ 0.0017863700000000, -0.0009304900000000, -0.0000186100000000 ] - [ 0.0017560900000000, -0.0005773900000000, 0.0002532200000000 ] - [ -0.0015815000000000, -0.0009304500000000, 0.0002820500000000 ] - [ -0.0000492800000000, 0.0008852300000000, -0.0002106500000000 ] - [ -0.0000238600000000, 0.0011696100000000, 0.0004025400000000 ] - [ 0.0001227000000000, -0.0007659300000000, 0.0001718800000000 ] - [ 0.0001467200000000, -0.0009552000000000, 0.0000179300000000 ] - [ 0.0000413700000000, -0.0000759100000000, -0.0002464000000000 ] - [ -0.0002656500000000, -0.0000981500000000, -0.0002686500000000 ] - [ -0.0002078500000000, -0.0004665500000000, 0.0000005800000000 ] - [ 0.0000222900000000, -0.0004468300000000, 0.0000219300000000 ]- atom: 65 displacement: [ -0.0057438456262812, 0.0000000000000000, 0.0081858559370081 ] forces: - [ -0.0013085300000000, 0.0001686500000000, 0.0000434000000000 ] - [ 0.0016941900000000, -0.0010909700000000, -0.0011079800000000 ] - [ -0.0002707400000000, 0.0003292400000000, -0.0001539100000000 ] - [ 0.0003348300000000, 0.0001771000000000, -0.0004441500000000 ] - [ -0.0003785200000000, -0.0024994500000000, -0.0014044700000000 ] - [ -0.0001197100000000, 0.0003829400000000, 0.0000903700000000 ] - [ 0.0000975300000000, 0.0006528900000000, 0.0001272700000000 ] - [ -0.0001350600000000, 0.0000385200000000, 0.0002289500000000 ] - [ 0.0010458400000000, 0.0005860300000000, -0.0000314300000000 ] - [ -0.0000523600000000, -0.0001744900000000, 0.0006070300000000 ] - [ 0.0000237200000000, -0.0005564900000000, 0.0002301400000000 ] - [ -0.0000838300000000, -0.0000013900000000, 0.0003594600000000 ] - [ 0.0008572700000000, 0.0002063700000000, -0.0004912000000000 ] - [ -0.0001341200000000, -0.0007718000000000, 0.0021084100000000 ] - [ 0.0003659800000000, -0.0000496000000000, -0.0003797700000000 ] - [ -0.0006278700000000, -0.0009957300000000, 0.0000216000000000 ] - [ -0.0014486400000000, 0.0016718000000000, 0.0034642700000000 ] - [ 0.0002195900000000, -0.0004455800000000, 0.0003124800000000 ] - [ 0.0002177800000000, -0.0000691300000000, 0.0002026400000000 ] - [ 0.0001249400000000, -0.0005465300000000, 0.0001704900000000 ] - [ 0.0007887400000000, -0.0009048800000000, -0.0004044600000000 ] - [ -0.0018900200000000, -0.0007350400000000, 0.0008408200000000 ] - [ 0.0002258200000000, -0.0005291400000000, -0.0003044800000000 ] - [ -0.0008242100000000, -0.0000167100000000, 0.0001198700000000 ] - [ -0.0027085500000000, 0.0001697800000000, 0.0004050000000000 ] - [ 0.0019000900000000, 0.0012910500000000, -0.0010099700000000 ] - [ -0.0004403500000000, 0.0002303000000000, -0.0000525100000000 ] - [ 0.0001175900000000, 0.0004698700000000, -0.0002884500000000 ] - [ 0.0003430000000000, 0.0026128200000000, -0.0011442600000000 ] - [ 0.0000851800000000, 0.0003151600000000, 0.0001405900000000 ] - [ 0.0006321000000000, -0.0003475400000000, -0.0001284300000000 ] - [ 0.0001000400000000, 0.0005119300000000, 0.0001817500000000 ] - [ 0.0000253900000000, -0.0004282000000000, -0.0007587400000000 ] - [ -0.0001966300000000, 0.0001901400000000, -0.0007287500000000 ] - [ 0.0000554900000000, 0.0000806000000000, -0.0007474200000000 ] - [ -0.0003615400000000, -0.0005702100000000, -0.0010444000000000 ] - [ 0.0006851200000000, 0.0000228500000000, -0.0025065200000000 ] - [ -0.0005791300000000, -0.0001665400000000, 0.0002648600000000 ] - [ 0.0000607800000000, -0.0001227300000000, -0.0001237100000000 ] - [ -0.0001595600000000, -0.0001321300000000, 0.0001035700000000 ] - [ -0.0010449800000000, 0.0002112500000000, 0.0020179300000000 ] - [ 0.0002921500000000, 0.0002006800000000, 0.0002021800000000 ] - [ -0.0005044100000000, 0.0006943500000000, 0.0013353400000000 ] - [ 0.0002733700000000, 0.0000344400000000, 0.0001616900000000 ] - [ -0.0029319400000000, -0.0002482400000000, 0.0024490600000000 ] - [ 0.0023842200000000, -0.0002273600000000, 0.0007414300000000 ] - [ 0.0000488700000000, 0.0000216000000000, 0.0000886500000000 ] - [ 0.0000790900000000, 0.0001884200000000, -0.0000487300000000 ] - [ 0.0008752500000000, 0.0018033200000000, 0.0002009200000000 ] - [ -0.0003778600000000, 0.0000642200000000, 0.0002160400000000 ] - [ 0.0011071400000000, -0.0025749300000000, 0.0005215500000000 ] - [ -0.0003811000000000, -0.0001263800000000, 0.0002675000000000 ] - [ -0.0036248900000000, -0.0003313100000000, 0.0022954300000000 ] - [ 0.0010551200000000, -0.0000532600000000, -0.0010310600000000 ] - [ -0.0002490800000000, 0.0000766000000000, 0.0001046100000000 ] - [ 0.0002360600000000, 0.0000151300000000, -0.0001035100000000 ] - [ -0.0005917100000000, 0.0001073800000000, 0.0005405100000000 ] - [ 0.0013928900000000, -0.0039641500000000, 0.0004263400000000 ] - [ -0.0007334700000000, -0.0000595700000000, 0.0005159000000000 ] - [ 0.0026243100000000, 0.0067600600000000, 0.0013982500000000 ] - [ 0.0020963900000000, 0.0005557500000000, -0.0039517500000000 ] - [ -0.0102422800000000, 0.0005896600000000, 0.0061405200000000 ] - [ 0.0003862400000000, -0.0000035700000000, -0.0003110000000000 ] - [ -0.0004631000000000, 0.0000118600000000, 0.0003030400000000 ] - [ 0.0126273900000000, -0.0024849200000000, -0.0149759100000000 ] - [ -0.0010510200000000, 0.0001177300000000, -0.0002264700000000 ] - [ 0.0000852700000000, 0.0001868000000000, -0.0004748100000000 ] - [ -0.0002709600000000, 0.0001507200000000, -0.0000956000000000 ] - [ -0.0004796700000000, -0.0007061200000000, -0.0003323800000000 ] - [ -0.0002557900000000, 0.0012375800000000, -0.0007882800000000 ] - [ -0.0005250200000000, 0.0008762600000000, -0.0003653400000000 ] - [ -0.0002506200000000, -0.0009409500000000, -0.0007839800000000 ] - [ 0.0006049700000000, 0.0000516700000000, 0.0020825100000000 ] - [ 0.0001191800000000, -0.0004418800000000, 0.0022753100000000 ] - [ 0.0001528300000000, -0.0001665900000000, 0.0002232700000000 ] - [ 0.0000619300000000, -0.0000258200000000, 0.0003607900000000 ] - [ -0.0009182200000000, -0.0003204300000000, 0.0010859800000000 ] - [ 0.0004362900000000, -0.0001645700000000, 0.0001077500000000 ] - [ -0.0006010800000000, 0.0000209000000000, 0.0006663100000000 ] - [ 0.0002765500000000, -0.0000900900000000, -0.0000079300000000 ]- atom: 65 displacement: [ 0.0057438456262812, 0.0000000000000000, -0.0081858559370081 ] forces: - [ 0.0015280500000000, 0.0000321900000000, -0.0005598500000000 ] - [ -0.0014814000000000, 0.0013029800000000, 0.0006004300000000 ] - [ 0.0004944900000000, -0.0001325100000000, -0.0003577700000000 ] - [ -0.0001174200000000, 0.0000265700000000, -0.0000649300000000 ] - [ 0.0001228200000000, 0.0027170300000000, 0.0019734900000000 ] - [ -0.0000989300000000, -0.0001835000000000, 0.0004218600000000 ] - [ -0.0003180200000000, -0.0004518600000000, 0.0003825400000000 ] - [ -0.0000859500000000, 0.0001588800000000, 0.0002821900000000 ] - [ -0.0011853900000000, -0.0007488900000000, 0.0004584900000000 ] - [ -0.0001725400000000, -0.0000211100000000, -0.0000973000000000 ] - [ -0.0002520200000000, 0.0003653900000000, 0.0002821400000000 ] - [ -0.0001343400000000, -0.0002036800000000, 0.0001498100000000 ] - [ -0.0006365600000000, -0.0004068600000000, -0.0000162800000000 ] - [ 0.0003790700000000, 0.0005368500000000, -0.0025981100000000 ] - [ -0.0001495900000000, -0.0001572000000000, -0.0001285800000000 ] - [ 0.0008489000000000, 0.0007985000000000, -0.0005290200000000 ] - [ 0.0018512900000000, -0.0027995000000000, -0.0034085000000000 ] - [ -0.0000036600000000, -0.0005134000000000, -0.0000263600000000 ] - [ 0.0000037700000000, -0.0008885700000000, 0.0000821200000000 ] - [ 0.0000990500000000, -0.0004092100000000, 0.0001154800000000 ] - [ -0.0010107600000000, -0.0000519400000000, 0.0001196600000000 ] - [ 0.0016714300000000, -0.0002032400000000, -0.0011092400000000 ] - [ -0.0004484700000000, -0.0004271500000000, 0.0000177100000000 ] - [ 0.0006023800000000, -0.0009439300000000, -0.0004064500000000 ] - [ 0.0024802400000000, 0.0007927400000000, -0.0007164800000000 ] - [ -0.0021257400000000, -0.0003362600000000, 0.0007227100000000 ] - [ 0.0002219300000000, 0.0007269500000000, -0.0002347900000000 ] - [ -0.0003377500000000, 0.0004864300000000, 0.0000015300000000 ] - [ -0.0001292600000000, -0.0016394500000000, 0.0014304600000000 ] - [ 0.0001447000000000, 0.0006378500000000, 0.0001462200000000 ] - [ -0.0004160100000000, 0.0013053200000000, 0.0004184700000000 ] - [ 0.0001260600000000, 0.0004417600000000, 0.0001053400000000 ] - [ 0.0000397000000000, 0.0001950600000000, 0.0004882400000000 ] - [ 0.0002601500000000, -0.0004250300000000, 0.0004638600000000 ] - [ 0.0000125400000000, -0.0003148600000000, 0.0004910900000000 ] - [ 0.0004248100000000, 0.0003336700000000, 0.0007747600000000 ] - [ -0.0007535900000000, -0.0002570900000000, 0.0027779100000000 ] - [ 0.0005125900000000, -0.0000679000000000, 0.0000036800000000 ] - [ -0.0001249000000000, -0.0001150800000000, 0.0003976500000000 ] - [ 0.0000970900000000, -0.0001068300000000, 0.0001760700000000 ] - [ 0.0009788200000000, 0.0000387700000000, -0.0017499200000000 ] - [ -0.0003567500000000, 0.0000337900000000, 0.0000663800000000 ] - [ 0.0004355300000000, -0.0004724800000000, -0.0010702300000000 ] - [ -0.0003390500000000, 0.0001984200000000, 0.0001000900000000 ] - [ 0.0028841400000000, 0.0004653400000000, -0.0027456300000000 ] - [ -0.0023279500000000, 0.0004658600000000, -0.0010293000000000 ] - [ 0.0000158300000000, 0.0002130700000000, -0.0003550100000000 ] - [ -0.0000134600000000, 0.0000458400000000, -0.0002179700000000 ] - [ -0.0008842100000000, -0.0018098400000000, -0.0001945500000000 ] - [ 0.0003813800000000, -0.0000654800000000, -0.0002159200000000 ] - [ -0.0011218100000000, 0.0025837700000000, -0.0005111400000000 ] - [ 0.0003851900000000, 0.0001278500000000, -0.0002678400000000 ] - [ 0.0035964800000000, 0.0003274400000000, -0.0022876600000000 ] - [ -0.0010726500000000, 0.0000551700000000, 0.0010252900000000 ] - [ 0.0002519100000000, -0.0000767200000000, -0.0001071200000000 ] - [ -0.0002383700000000, -0.0000154300000000, 0.0001039800000000 ] - [ 0.0005904200000000, -0.0001085500000000, -0.0005396300000000 ] - [ -0.0013726500000000, 0.0039647100000000, -0.0004436600000000 ] - [ 0.0007322100000000, 0.0000656200000000, -0.0005195800000000 ] - [ -0.0025933000000000, -0.0067435700000000, -0.0014303700000000 ] - [ -0.0020706500000000, -0.0005527100000000, 0.0039721100000000 ] - [ 0.0103461100000000, -0.0006022000000000, -0.0061889300000000 ] - [ -0.0003886600000000, 0.0000041300000000, 0.0003055700000000 ] - [ 0.0004660500000000, -0.0000130900000000, -0.0003041400000000 ] - [ -0.0130459600000000, 0.0028548700000000, 0.0150926100000000 ] - [ 0.0008520500000000, 0.0001293400000000, 0.0000155600000000 ] - [ -0.0002901000000000, 0.0000598500000000, 0.0002665300000000 ] - [ 0.0000687600000000, 0.0000964500000000, -0.0001152000000000 ] - [ 0.0006874700000000, 0.0009550600000000, 0.0005387000000000 ] - [ 0.0004551300000000, -0.0009932400000000, 0.0010062100000000 ] - [ 0.0007346000000000, -0.0006294800000000, 0.0005714500000000 ] - [ 0.0004488800000000, 0.0011902000000000, 0.0010023900000000 ] - [ -0.0004122400000000, -0.0002997000000000, -0.0018841500000000 ] - [ 0.0000933700000000, 0.0001916400000000, -0.0020580100000000 ] - [ 0.0000492900000000, -0.0000810200000000, -0.0000120200000000 ] - [ 0.0001429500000000, -0.0002219700000000, -0.0001524700000000 ] - [ 0.0007167000000000, 0.0000790200000000, -0.0012987500000000 ] - [ -0.0006413700000000, -0.0000848000000000, -0.0003177800000000 ] - [ 0.0003987400000000, -0.0002723200000000, -0.0008779300000000 ] - [ -0.0004815800000000, -0.0001567200000000, -0.0002021700000000 ]